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 ### CCP4 6.4: Refmac_5.8.0049     version 5.8.0049 : 30/06/13##
 ###############################################################
 User: unknown  Run date: 15/ 7/2014 Run time: 21:14:02 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.


 $TEXT:Reference1: $$ Main reference $$ 
   "REFMAC5 for the refinement of macromolecular crystal structures:"
   G.N.Murshudov, P.Skubak, A.A.Lebedev, N.S.Pannu, R.A.Steiner, R.A.Nicholls, M.D.Winn, F.Long and A.A.Vagin,(2011) 
   Acta Crystallogr. D67, 355-367

 $$
 $SUMMARY :Reference1:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference2: $$ Secondary reference $$ 
   "Refinement of Macromolecular Structures by the  Maximum-Likelihood Method:"
   G.N. Murshudov, A.A.Vagin and E.J.Dodson,(1997)
   Acta Crystallogr. D53, 240-255
   EU  Validation contract: BIO2CT-92-0524

 $$
 $SUMMARY :Reference2:  $$ Refmac: $$
 :TEXT:Reference2: $$

  Data line--- RIDG DIST SIGM 0.02
  Data line--- LABIN FP=FP SIGFP=SIGFP FREE=FREE
  Data line--- MAKE HYDR N
  Data line--- WEIGHT MATRIX 0.01
  Data line--- NCYC 30
  Data line--- END

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: 1BYZ-cad.mtz 


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /home/jmht/ccp4-6.4.0/lib/data/syminfo.lib


    ****                     Input and Default parameters#                      ****


Input coordinate file.  Logical name - XYZIN actual file name  - phaser_loc0_ALL_polya_10_UNMOD.1.pdb
Output coordinate file. Logical name - XYZOUT actual file name - refmac_phaser_loc0_ALL_polya_10_UNMOD.pdb
Input reflection file.  Logical name - HKLIN actual file name  - 1BYZ-cad.mtz
Output reflection file. Logical name - HKLOUT actual file name - refmac_phaser_HKLOUT_loc0_ALL_polya_10_UNMOD.mtz

Cell from mtz :    20.846    20.909    27.057   102.400    95.330   119.620
Space group from mtz: number -    1; name - P 1

  Refinement type                        : Restrained


    ****                           Makecif parameters                           ****

Dictionary files for restraints : /home/jmht/ccp4-6.4.0/lib/data/monomers/mon*cif
Parameters for new entry and VDW: /home/jmht/ccp4-6.4.0/lib/data/monomers/ener_lib.cif
    Apart from amino acids and DNA/RNA all monomers will be checked to see if atom names and connectivity is correct
    Hydrogens will not be written to the output file
    Links between monomers will be checked. Only those links present in the coordinate file will be used
    Standard sugar links will be analysed and used
    For new ligands "ideal restraint" values will be taken from the energetic libary ener_lib.cif
    Symmetry related links will be analysed and used
    Cis peptides will be found and used automatically


  Residual                               : Rice Maximum Likelihood for Fs

    ****                    Least-square scaling parameters                     ****

Overall scale
Overall B value
Overall anisotropic B with tr(B) = 0.0
Constant bulk solvent in non protein region
Probe radii for non-ions     1.200
Probe radii for ions         0.800
Shrinkage of the mask  by    0.800


    ****                 Map sharpening parameters and methods                  ****

No map sharpening will be performed

  Method of minimisation                 : Sparse Matrix
  Experimental sigmas used for weighting
  Number of Bins and width:    20       0.0612
  Refinement of individual isotropic Bfactors
  Refinement resln        :    25.6895  0.9040
  Estimated number of reflections :      48384
  Free R exclusion - flag equals:     0
  Weighting by comparison of trace of matrix
  Weighting parameters   :     0.0100
  Refinement cycles       :    30
  Scaling type                           :
          Bulk solvent using using Babinet principle

  Estimation of D/Sigma in resolution bins
  using  free set of reflns with experimental sigmas
  using  free set of reflns with experimental sigmas

  Scaling and SigmaA resln:    25.6895  0.9040

  Damping factors:     1.0000  1.0000


    ****                    Geometry restraints and weights                     ****


                                              Sigma:
 Bonding distances
          Weight =  1.00

 Bond angles
          Weight =  1.00

 Planar groups (all and main chain)
          WEIGHT= 1.00 1.00

 Chiral centers
          Weight= 1.00

 NON-BONDED CONTACTS
          Overall weight                          =  1.00
          Sigma for simple VDW                    =  0.20
          Sigma for VDW trhough torsion angle     =  0.20
          Sigma for HBOND                         =  0.20
          Sigma for metal-ion                     =  0.20
          Sigma for DUMMY and other atom          =  0.30
          Distance for donor-accepetor = vdw1+vdw2+(-0.30)
          Distance for acceptor - H    = vdw1+     ( 0.10)
          VDW distance through torsion = vdw1+vdw2+(-0.30)
          Distance for DUMMY-others    = vdw1+vdw2+(-0.70)

 TORSION ANGLES
          Weight= 1.00

 THERMAL FACTORS
          Weight= 1.00
     Main chain bond (1-2 neighbour)          1.5A**2
     Main chain angle (1-3 neighbour)         2.0A**2
     Side chain bond                          3.0A**2
     Side chain angle                         4.5A**2

 RESTRAINTS AGAINST EXCESSIVE SHIFTS
     Positional parameters                   0.00A
     Thermal parameters                      0.00A
     Occupancy parameters                    0.00

 RADIUS OF CONFIDENCE
     Positional parameters 0.00A
     Thermal parameters    0.00A**2
     Occupancy parameters  0.00

Restraints on changes of interatomic distances is appplied

    ****                    Distance shift penlty parameters                    ****

     Sigma:           0.0200
     Maximum distance 4.2000

Monitoring style is "MEDIUM". Complete information will be printed out in the
first and last cycle. In all other cycles minimum information will be printed out
Sigma cutoffs for printing out outliers
If deviation of restraint parameter > alpha*sigma then information will be printed out
Distance outliers      10.000
Angle outliers         10.000
Torsion outliers       10.000
Chiral volume outliers 10.000
Plane outliers         10.000
Non-bonding outliers   10.000
B value  outliers      10.000
---------------------------------------------------------------

 Input file :phaser_loc0_ALL_polya_10_UNMOD.1.pdb
  ------------------------------
  ---  LIBRARY OF MONOMERS   ---
 _lib_name         mon_lib
 _lib_version      5.41
 _lib_update       11/02/13
  ------------------------------
  NUMBER OF MONOMERS IN THE LIBRARY          : 11464
                with complete description    : 11464
  NUMBER OF MODIFICATIONS                    :    56
  NUMBER OF LINKS                            :    68
  I am reading libraries. Please wait.
      - energy parameters
      - monomer"s description (links & mod )

FORMATTED      OLD     file opened on unit  45

Logical name: ATOMSF, Filename: /home/jmht/ccp4-6.4.0/lib/data/atomsf.lib


  Number of atoms    :      51
  Number of residues :      10
  Number of chains   :       1
  I am reading library. Please wait.
                mon_lib.cif
  --------------------------------
  --- title of input coord file ---

  PDB_code:xxxx
  PDB_name:----
  PDB_date:XX-XXX-XX
  --------------------------------
  Number of chains                  :       1
  Total number of monomers          :      10
  Number of atoms                   :      51
  Number of missing atoms           :       0
  Number of rebuilt atoms           :       0
  Number of unknown atoms           :       0
  Number of deleted atoms           :       0

  Number of bonds restraints    :      50
  Number of angles restraints   :      69
  Number of torsions restraints :      28
  Number of chiralities         :      10
  Number of planar groups       :      10


 loop_
     _atom_type_symbol
     _atom_type_scat_Cromer_Mann_a1
     _atom_type_scat_Cromer_Mann_b1
     _atom_type_scat_Cromer_Mann_a2
     _atom_type_scat_Cromer_Mann_b2
     _atom_type_scat_Cromer_Mann_a3
     _atom_type_scat_Cromer_Mann_b3
     _atom_type_scat_Cromer_Mann_a4
     _atom_type_scat_Cromer_Mann_b4
     _atom_type_scat_Cromer_Mann_c


  N     12.2126   0.0057   3.1322   9.8933   2.0125  28.9975   1.1663   0.5826 -11.5290
  C      2.3100  20.8439   1.0200  10.2075   1.5886   0.5687   0.8650  51.6512   0.2156
  O      3.0485  13.2771   2.2868   5.7011   1.5463   0.3239   0.8670  32.9089   0.2508


 Number of distances         :           0
 Number of angles            :           0
 Number of torsions          :           0
 Number of planes            :           0
 Number of chirals           :           0
 Number of intervals         :           0
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
                        Standard  External       All
                Bonds:        50         0        50
               Angles:        69         0        69
              Chirals:        10         0        10
               Planes:        10         0        10
             Torsions:        28         0        28
            Intervals:         0         0         0
--------------------------------------------------------------------------------


  Number of harmonic restraints       =            0
  Number of atoms in special position =            0
 -----------------------------------------------------


    ****                           Info from mtz file                           ****

FreeR flag                            0
Number of "free" reflections       1388
Number of   all  reflections      27578
--------------------------------------------------------------------------------
 Number of reflections in file      27590
 Number of reflections read          27578


     CGMAT cycle number =      1

 Limits of asymmetric unit      : 1.00 1.00 1.00
 Grid spacing to be used        :    80   80   96
 Maximuum H,K,L                 :    24   24   30
 Minimum acceptable grid spacing:    49   49   63
 Limits of asymmetric unit      : 1.00 1.00 1.00
 Grid spacing to be used        :    80   80   96
 Maximuum H,K,L                 :    24   24   30
 Minimum acceptable grid spacing:    49   49   63
 Weight matrix   9.99999885E-03
 Actual weight   0.15467440      is applied to the X-ray term
Norm of X_ray positional gradient                4.26
Norm of Geom. positional gradient                88.0
Norm of X_ray B-factor gradient                  26.6
Norm of Geom. B-factor gradient                  0.00
Product of X_ray and Geom posit. gradients      0.117E+04
 Cosine of angle between them                       0.020
Product of X_ray and Geom B-fact gradients       0.00
 Cosine of angle between them                       0.000


Residuals: XRAY=     0.1021E+05 GEOM=      235.9     TOTAL=     0.1045E+05
 function value    10445.718    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.019     0.019
Bond angles  : refined atoms                     69     3.189     1.897
Torsion angles, period  1. refined                9     0.034     5.000
Chiral centres: refined atoms                    10     0.092     0.200
Planar groups: refined atoms                     40     0.000     0.020
VDW repulsions: refined_atoms                    20     0.413     0.200
VDW; torsion: refined_atoms                      38     0.338     0.200
HBOND: refined_atoms                              6     0.017     0.200
M. chain bond B values: refined atoms            39     0.000     0.200
M. chain angle B values: refined atoms           47     0.000     0.300
S. chain bond B values: refined atoms            11     0.000     0.200
S. chain angle B values: refined atoms           22     0.000     0.300
Long range B values: refined atoms              209     0.000     1.945
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.026, B  =   2.738
Partial structure    1: scale =    0.531, B  = 148.841
Overall anisotropic scale factors
   B11 = -0.11 B22 =  0.06 B33 = -0.11 B12 =  0.08 B13 =  0.04 B23 =  0.04
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------

    ****                Things for loggraph, R factor and others                ****


$TABLE: Cycle    1. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    1.  v. resln :N:1,6,7,11,12:
:Cycle    1.  and  v. resln :N:1,4,5,9,10:
:Cycle    1. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.032     293  99.36    39.1    31.2  0.54  0.77      19    24.6    36.2  0.76  1.48
 0.093     548 100.00    35.1    25.7  0.53  0.61      35    32.9    26.5  0.53  0.59
 0.154     675 100.00    28.2    23.8  0.51  0.62      35    23.7    21.4  0.58  0.70
 0.215     853 100.00    23.6    18.9  0.55  0.65      39    25.4    18.8  0.54  0.59
 0.276     920 100.00    18.0    14.4  0.55  0.60      48    16.2    13.9  0.47  0.55
 0.338    1031 100.00    14.7    11.9  0.51  0.54      70    13.6    11.4  0.51  0.53
 0.399    1106 100.00    13.4     9.9  0.55  0.55      68    13.1    10.1  0.45  0.45
 0.460    1193 100.00    12.3     9.5  0.52  0.54      68    10.4     9.3  0.45  0.47
 0.521    1279  99.85    10.5     8.3  0.55  0.55      72    10.8     8.7  0.46  0.48
 0.582    1356  99.72    10.0     8.0  0.53  0.52      75    11.8     7.8  0.58  0.58
 0.643    1364  99.18     9.8     7.6  0.55  0.55      82     9.2     7.2  0.52  0.53
 0.704    1473  98.72     9.1     6.8  0.55  0.54      70     9.7     6.5  0.56  0.54
 0.765    1546  97.89     8.9     6.3  0.56  0.56      79     8.0     5.8  0.55  0.53
 0.826    1484  92.33     7.9     5.9  0.54  0.53      82     8.0     5.9  0.55  0.52
 0.887    1434  87.55     7.5     5.5  0.55  0.53      85     7.6     5.1  0.57  0.54
 0.948    1468  82.59     6.5     4.9  0.54  0.52      50     5.7     5.3  0.45  0.43
 1.010    1351  75.18     5.4     4.1  0.57  0.54      73     4.7     4.5  0.64  0.60
 1.071    1200  67.16     4.4     3.5  0.57  0.56      70     4.2     3.8  0.53  0.50
 1.132    1143  58.99     3.9     3.0  0.53  0.53      51     3.5     3.0  0.57  0.60
 1.193     750  39.07     3.8     2.6  0.53  0.54      42     3.9     2.5  0.51  0.53
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle    1. Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle    1. M(Fom) v. resln :N:1,3,5,7,8:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 $$
 $$
  0.0321   293   0.567     0   0.000   293   0.567  0.646
  0.0932   548   0.567     0   0.000   548   0.567  0.658
  0.1542   675   0.572     0   0.000   675   0.572  0.667
  0.2153   853   0.511     0   0.000   853   0.511  0.675
  0.2764   920   0.442     0   0.000   920   0.442  0.681
  0.3375  1031   0.422     0   0.000  1031   0.422  0.693
  0.3986  1106   0.447     0   0.000  1106   0.447  0.729
  0.4597  1193   0.483     0   0.000  1193   0.483  0.721
  0.5208  1279   0.316     0   0.000  1279   0.316  0.524
  0.5819  1356   0.246     0   0.000  1356   0.246  0.430
  0.6430  1364   0.282     0   0.000  1364   0.282  0.529
  0.7041  1473   0.307     0   0.000  1473   0.307  0.580
  0.7652  1546   0.333     0   0.000  1546   0.333  0.574
  0.8262  1484   0.270     0   0.000  1484   0.270  0.489
  0.8873  1434   0.219     0   0.000  1434   0.219  0.410
  0.9484  1468   0.304     0   0.000  1468   0.304  0.537
  1.0095  1351   0.409     0   0.000  1351   0.409  0.642
  1.0706  1200   0.256     0   0.000  1200   0.256  0.445
  1.1317  1143   0.279     0   0.000  1143   0.279  0.478
  1.1928   750   0.193     0   0.000   750   0.193  0.361
 $$
Resolution limits                    =     25.690     0.904
Number of used reflections           =      22467
Percentage observed                  =    85.8624
Percentage of free reflections       =     5.1225
Overall R factor                     =     0.5397
Free R factor                        =     0.5317
Overall weighted R factor            =     0.5603
Free weighted R factor               =     0.5489
Overall weighted R2 factor           =     0.7148
Free weighted R2 factor              =     0.7169
Overall correlation coefficient      =     0.5861
Free correlation coefficient         =     0.5500
Cruickshanks DPI for coordinate error=     0.0250
DPI based on free R factor           =     0.0245
Overall figure of merit              =     0.3465
ML based su of positional parameters =     0.0553
ML based su of thermal parameters    =     0.9157
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    67529.625       236.16486       10375.359       10681.269    


     CGMAT cycle number =      2

 Weight matrix   1.00000007E-02
 Actual weight   0.17625086      is applied to the X-ray term


 function value    11807.357    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.011     0.019
Bond angles  : refined atoms                     69     2.391     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.025, B  =  -0.701
Partial structure    1: scale =    0.531, B  = 153.079
Overall anisotropic scale factors
   B11 = -0.12 B22 =  0.06 B33 = -0.11 B12 =  0.08 B13 =  0.04 B23 =  0.04
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5380
Free R factor                        =     0.5313
Overall figure of merit              =     0.3343
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    66013.289       170.74696       11781.681       11805.646    


     CGMAT cycle number =      3

 Weight matrix   9.99999978E-03
 Actual weight   0.17637867      is applied to the X-ray term


 function value    11792.232    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.009     0.019
Bond angles  : refined atoms                     69     2.037     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.024, B  =  -0.511
Partial structure    1: scale =    0.530, B  = 152.877
Overall anisotropic scale factors
   B11 = -0.12 B22 =  0.06 B33 = -0.10 B12 =  0.08 B13 =  0.04 B23 =  0.04
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5363
Free R factor                        =     0.5315
Overall figure of merit              =     0.3314
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    66003.258       148.69785       11777.536       11790.265    


     CGMAT cycle number =      4

 Weight matrix   9.99999978E-03
 Actual weight   0.18057829      is applied to the X-ray term


 function value    12040.708    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.007     0.019
Bond angles  : refined atoms                     69     1.844     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.031, B  =  -0.489
Partial structure    1: scale =    0.528, B  = 150.911
Overall anisotropic scale factors
   B11 = -0.12 B22 =  0.06 B33 = -0.10 B12 =  0.08 B13 =  0.04 B23 =  0.05
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5352
Free R factor                        =     0.5321
Overall figure of merit              =     0.3295
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65910.578       136.89224       12030.296       12038.912    


     CGMAT cycle number =      5

 Weight matrix   9.99999978E-03
 Actual weight   0.18012092      is applied to the X-ray term


 function value    11983.645    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.006     0.019
Bond angles  : refined atoms                     69     1.713     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.039, B  =  -0.477
Partial structure    1: scale =    0.527, B  = 148.799
Overall anisotropic scale factors
   B11 = -0.13 B22 =  0.06 B33 = -0.10 B12 =  0.08 B13 =  0.04 B23 =  0.05
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5344
Free R factor                        =     0.5327
Overall figure of merit              =     0.3301
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65804.563       128.98074       11975.271       11981.759    


     CGMAT cycle number =      6

 Weight matrix   9.99999978E-03
 Actual weight   0.18366803      is applied to the X-ray term


 function value    12202.473    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.006     0.019
Bond angles  : refined atoms                     69     1.614     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.043, B  =  -0.502
Partial structure    1: scale =    0.526, B  = 148.358
Overall anisotropic scale factors
   B11 = -0.13 B22 =  0.06 B33 = -0.10 B12 =  0.08 B13 =  0.04 B23 =  0.05
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5338
Free R factor                        =     0.5330
Overall figure of merit              =     0.3294
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65757.031       123.01176       12195.221       12200.477    


     CGMAT cycle number =      7

 Weight matrix   9.99999978E-03
 Actual weight   0.18727751      is applied to the X-ray term


 function value    12423.935    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.005     0.019
Bond angles  : refined atoms                     69     1.532     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.047, B  =  -0.519
Partial structure    1: scale =    0.526, B  = 148.056
Overall anisotropic scale factors
   B11 = -0.13 B22 =  0.06 B33 = -0.10 B12 =  0.07 B13 =  0.04 B23 =  0.05
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5334
Free R factor                        =     0.5333
Overall figure of merit              =     0.3285
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65698.031       118.22646       12417.462       12421.990    


     CGMAT cycle number =      8

 Weight matrix   9.99999978E-03
 Actual weight   0.18805784      is applied to the X-ray term


 function value    12471.380    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.005     0.019
Bond angles  : refined atoms                     69     1.462     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.047, B  =  -0.527
Partial structure    1: scale =    0.525, B  = 148.581
Overall anisotropic scale factors
   B11 = -0.13 B22 =  0.06 B33 = -0.10 B12 =  0.07 B13 =  0.04 B23 =  0.05
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5330
Free R factor                        =     0.5336
Overall figure of merit              =     0.3282
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65698.492       114.20934       12465.364       12469.325    


     CGMAT cycle number =      9

 Weight matrix   9.99999978E-03
 Actual weight   0.19018760      is applied to the X-ray term


 function value    12617.862    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.004     0.019
Bond angles  : refined atoms                     69     1.400     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.041, B  =  -0.546
Partial structure    1: scale =    0.525, B  = 150.661
Overall anisotropic scale factors
   B11 = -0.13 B22 =  0.06 B33 = -0.10 B12 =  0.07 B13 =  0.04 B23 =  0.06
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5327
Free R factor                        =     0.5339
Overall figure of merit              =     0.3273
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65750.648       110.74963       12612.191       12615.708    


     CGMAT cycle number =     10

 Weight matrix   9.99999885E-03
 Actual weight   0.19256791      is applied to the X-ray term


 function value    12763.211    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.004     0.019
Bond angles  : refined atoms                     69     1.345     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.042, B  =  -0.556
Partial structure    1: scale =    0.524, B  = 150.783
Overall anisotropic scale factors
   B11 = -0.14 B22 =  0.06 B33 = -0.10 B12 =  0.07 B13 =  0.04 B23 =  0.06
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5324
Free R factor                        =     0.5343
Overall figure of merit              =     0.3269
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65709.258       107.72796       12757.899       12761.223    


     CGMAT cycle number =     11

 Weight matrix   9.99999978E-03
 Actual weight   0.19515310      is applied to the X-ray term


 function value    12935.227    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.004     0.019
Bond angles  : refined atoms                     69     1.296     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.038, B  =  -0.536
Partial structure    1: scale =    0.525, B  = 152.267
Overall anisotropic scale factors
   B11 = -0.14 B22 =  0.06 B33 = -0.10 B12 =  0.07 B13 =  0.04 B23 =  0.06
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5322
Free R factor                        =     0.5344
Overall figure of merit              =     0.3259
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65733.250       105.03008       12930.065       12933.078    


     CGMAT cycle number =     12

 Weight matrix   9.99999978E-03
 Actual weight   0.19728640      is applied to the X-ray term


 function value    13073.082    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.004     0.019
Bond angles  : refined atoms                     69     1.250     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.037, B  =  -0.558
Partial structure    1: scale =    0.525, B  = 153.142
Overall anisotropic scale factors
   B11 = -0.14 B22 =  0.06 B33 = -0.09 B12 =  0.07 B13 =  0.05 B23 =  0.06
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5319
Free R factor                        =     0.5345
Overall figure of merit              =     0.3246
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65733.477       102.57401       13067.829       13070.895    


     CGMAT cycle number =     13

 Weight matrix   1.00000007E-02
 Actual weight   0.19859137      is applied to the X-ray term


 function value    13152.449    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     1.206     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.037, B  =  -0.577
Partial structure    1: scale =    0.524, B  = 152.817
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.06 B33 = -0.09 B12 =  0.06 B13 =  0.05 B23 =  0.07
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5315
Free R factor                        =     0.5345
Overall figure of merit              =     0.3239
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65714.063       100.13646       13147.387       13150.382    


     CGMAT cycle number =     14

 Weight matrix   9.99999978E-03
 Actual weight   0.19899757      is applied to the X-ray term


 function value    13182.580    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     1.164     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.034, B  =  -0.568
Partial structure    1: scale =    0.524, B  = 153.868
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.06 B33 = -0.09 B12 =  0.06 B13 =  0.05 B23 =  0.07
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5311
Free R factor                        =     0.5345
Overall figure of merit              =     0.3235
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65741.602       97.842636       13177.499       13180.262    


     CGMAT cycle number =     15

 Weight matrix   9.99999978E-03
 Actual weight   0.19777547      is applied to the X-ray term


 function value    13106.106    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     1.126     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.030, B  =  -0.599
Partial structure    1: scale =    0.525, B  = 156.215
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.06 B33 = -0.09 B12 =  0.06 B13 =  0.05 B23 =  0.07
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5307
Free R factor                        =     0.5346
Overall figure of merit              =     0.3237
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65771.852       95.728302       13100.992       13103.787    


     CGMAT cycle number =     16

 Weight matrix   9.99999978E-03
 Actual weight   0.20252641      is applied to the X-ray term


 function value    13433.278    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     1.091     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.022, B  =  -0.616
Partial structure    1: scale =    0.525, B  = 158.369
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.06 B33 = -0.09 B12 =  0.06 B13 =  0.05 B23 =  0.07
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5302
Free R factor                        =     0.5342
Overall figure of merit              =     0.3226
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65856.672       93.783546       13428.699       13431.498    


     CGMAT cycle number =     17

 Weight matrix   9.99999885E-03
 Actual weight   0.20631324      is applied to the X-ray term


 function value    13689.022    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     1.059     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.018, B  =  -0.576
Partial structure    1: scale =    0.528, B  = 163.691
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.06 B33 = -0.09 B12 =  0.06 B13 =  0.05 B23 =  0.07
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5297
Free R factor                        =     0.5338
Overall figure of merit              =     0.3219
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65894.352       92.027214       13684.241       13686.904    


     CGMAT cycle number =     18

 Weight matrix   9.99999978E-03
 Actual weight   0.20919824      is applied to the X-ray term


 function value    13888.759    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     1.028     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.012, B  =  -0.589
Partial structure    1: scale =    0.528, B  = 166.067
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.06 B33 = -0.09 B12 =  0.06 B13 =  0.05 B23 =  0.07
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5291
Free R factor                        =     0.5331
Overall figure of merit              =     0.3213
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65950.500       90.382362       13884.213       13887.111    


     CGMAT cycle number =     19

 Weight matrix   9.99999978E-03
 Actual weight   0.20678738      is applied to the X-ray term


 function value    13727.558    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     1.000     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.010, B  =  -0.531
Partial structure    1: scale =    0.528, B  = 166.647
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.05 B33 = -0.09 B12 =  0.06 B13 =  0.05 B23 =  0.07
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5283
Free R factor                        =     0.5326
Overall figure of merit              =     0.3222
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65944.578       88.839996       13722.667       13725.347    


     CGMAT cycle number =     20

 Weight matrix   9.99999978E-03
 Actual weight   0.20751075      is applied to the X-ray term


 function value    13762.591    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     0.972     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.011, B  =  -0.577
Partial structure    1: scale =    0.527, B  = 165.686
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.05 B33 = -0.09 B12 =  0.07 B13 =  0.05 B23 =  0.07
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5274
Free R factor                        =     0.5321
Overall figure of merit              =     0.3225
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65893.305       87.379181       13758.084       13760.948    


     CGMAT cycle number =     21

 Weight matrix   9.99999978E-03
 Actual weight   0.20792148      is applied to the X-ray term


 function value    13781.914    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     0.946     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.009, B  =  -0.515
Partial structure    1: scale =    0.525, B  = 162.122
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.05 B33 = -0.09 B12 =  0.07 B13 =  0.06 B23 =  0.07
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5265
Free R factor                        =     0.5316
Overall figure of merit              =     0.3227
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65862.234       86.041626       13777.474       13780.215    


     CGMAT cycle number =     22

 Weight matrix   1.00000007E-02
 Actual weight   0.20814922      is applied to the X-ray term


 function value    13783.915    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     0.921     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.009, B  =  -0.509
Partial structure    1: scale =    0.522, B  = 154.201
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.05 B33 = -0.10 B12 =  0.07 B13 =  0.06 B23 =  0.07
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5258
Free R factor                        =     0.5308
Overall figure of merit              =     0.3233
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65804.672       84.758209       13779.274       13781.949    


     CGMAT cycle number =     23

 Weight matrix   9.99999978E-03
 Actual weight   0.21028180      is applied to the X-ray term


 function value    13920.192    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     0.897     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.008, B  =  -0.549
Partial structure    1: scale =    0.520, B  = 148.280
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.05 B33 = -0.10 B12 =  0.07 B13 =  0.06 B23 =  0.07
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5251
Free R factor                        =     0.5301
Overall figure of merit              =     0.3232
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65794.961       83.559410       13916.233       13919.043    


     CGMAT cycle number =     24

 Weight matrix   9.99999978E-03
 Actual weight   0.20296875      is applied to the X-ray term


 function value    13437.624    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     0.874     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.008, B  =  -0.478
Partial structure    1: scale =    0.519, B  = 144.288
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.06 B33 = -0.10 B12 =  0.07 B13 =  0.06 B23 =  0.07
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5245
Free R factor                        =     0.5295
Overall figure of merit              =     0.3256
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65792.164       82.452347       13433.635       13436.205    


     CGMAT cycle number =     25

 Weight matrix   9.99999978E-03
 Actual weight   0.19687591      is applied to the X-ray term


 function value    13036.940    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     0.851     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.008, B  =  -0.490
Partial structure    1: scale =    0.518, B  = 145.484
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.06 B33 = -0.11 B12 =  0.07 B13 =  0.06 B23 =  0.06
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5239
Free R factor                        =     0.5291
Overall figure of merit              =     0.3288
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65798.594       81.361580       13033.154       13035.520    


     CGMAT cycle number =     26

 Weight matrix   9.99999978E-03
 Actual weight   0.18802868      is applied to the X-ray term


 function value    12460.411    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     0.829     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.003, B  =  -0.475
Partial structure    1: scale =    0.519, B  = 146.882
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.06 B33 = -0.11 B12 =  0.08 B13 =  0.06 B23 =  0.06
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5234
Free R factor                        =     0.5287
Overall figure of merit              =     0.3318
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65831.586       80.335724       12456.385       12458.563    


     CGMAT cycle number =     27

 Weight matrix   9.99999978E-03
 Actual weight   0.18172127      is applied to the X-ray term


 function value    12031.438    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     0.809     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.011, B  =  -0.515
Partial structure    1: scale =    0.519, B  = 145.716
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.06 B33 = -0.11 B12 =  0.08 B13 =  0.07 B23 =  0.06
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5228
Free R factor                        =     0.5287
Overall figure of merit              =     0.3347
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65761.344       79.369461       12027.534       12029.604    


     CGMAT cycle number =     28

 Weight matrix   9.99999978E-03
 Actual weight   0.17160133      is applied to the X-ray term


 function value    11340.245    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     0.789     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.023, B  =  -0.499
Partial structure    1: scale =    0.519, B  = 142.248
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.06 B33 = -0.11 B12 =  0.07 B13 =  0.07 B23 =  0.06
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5222
Free R factor                        =     0.5286
Overall figure of merit              =     0.3394
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65616.680       78.479897       11336.601       11338.389    


     CGMAT cycle number =     29

 Weight matrix   9.99999978E-03
 Actual weight   0.17050534      is applied to the X-ray term


 function value    11249.089    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     0.769     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.033, B  =  -0.500
Partial structure    1: scale =    0.518, B  = 139.649
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.06 B33 = -0.12 B12 =  0.07 B13 =  0.07 B23 =  0.06
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5217
Free R factor                        =     0.5286
Overall figure of merit              =     0.3400
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65509.840       77.627090       11245.642       11247.405    


     CGMAT cycle number =     30

 Weight matrix   9.99999978E-03
 Actual weight   0.17061555      is applied to the X-ray term


 function value    11253.262    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     0.751     1.897
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.033, B  =  -0.493
Partial structure    1: scale =    0.518, B  = 141.462
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.07 B33 = -0.12 B12 =  0.07 B13 =  0.07 B23 =  0.06
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.5211
Free R factor                        =     0.5288
Overall figure of merit              =     0.3401
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Convergence reached with no gamma cycles 


 fvalues    65497.680       76.843964       11250.167       11251.767    

 Limits of asymmetric unit      : 1.00 1.00 1.00
 Grid spacing to be used        :    80   80   96
 Maximuum H,K,L                 :    24   24   30
 Minimum acceptable grid spacing:    49   49   63
 Limits of asymmetric unit      : 1.00 1.00 1.00
 Grid spacing to be used        :    80   80   96
 Maximuum H,K,L                 :    24   24   30
 Minimum acceptable grid spacing:    49   49   63

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: refmac_phaser_HKLOUT_loc0_ALL_polya_10_UNMOD.mtz 

Norm of X_ray positional gradient                0.00
Norm of Geom. positional gradient                0.00
Norm of X_ray B-factor gradient                  0.00
Norm of Geom. B-factor gradient                  0.00
Product of X_ray and Geom posit. gradients       0.00
 Cosine of angle between them                       0.000
Product of X_ray and Geom B-fact gradients       0.00
 Cosine of angle between them                       0.000


Residuals: XRAY=     0.1119E+05 GEOM=      76.09     TOTAL=     0.1126E+05

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                    50     0.003     0.019
Bond angles  : refined atoms                     69     0.733     1.897
Torsion angles, period  1. refined                9     1.617     5.000
Chiral centres: refined atoms                    10     0.024     0.200
Planar groups: refined atoms                     40     0.005     0.020
VDW repulsions: refined_atoms                    27     0.285     0.200
VDW; torsion: refined_atoms                      38     0.286     0.200
HBOND: refined_atoms                              1     0.009     0.200
M. chain bond B values: refined atoms            39     0.034     0.520
M. chain angle B values: refined atoms           47     0.055     0.779
S. chain bond B values: refined atoms            11     0.024     0.522
S. chain angle B values: refined atoms           22     0.040     0.782
Long range B values: refined atoms              200     0.160     5.028
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall               : scale =    2.026, B  =  -0.471
Partial structure    1: scale =    0.519, B  = 143.612
Overall anisotropic scale factors
   B11 = -0.15 B22 =  0.07 B33 = -0.12 B12 =  0.08 B13 =  0.07 B23 =  0.06
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------

    ****                Things for loggraph, R factor and others                ****


$TABLE: Cycle   31. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   31.  v. resln :N:1,6,7,11,12:
:Cycle   31.  and  v. resln :N:1,4,5,9,10:
:Cycle   31. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.032     293  99.36    39.1    31.1  0.53  0.77      19    24.6    35.0  0.74  1.36
 0.093     548 100.00    35.1    26.5  0.52  0.61      35    32.9    26.5  0.58  0.64
 0.154     675 100.00    28.2    25.1  0.49  0.62      35    23.7    23.8  0.60  0.74
 0.215     853 100.00    23.6    19.6  0.52  0.62      39    25.4    20.0  0.50  0.58
 0.276     920 100.00    18.0    14.2  0.52  0.56      48    16.2    13.1  0.49  0.56
 0.338    1031 100.00    14.7    11.4  0.51  0.54      70    13.6    11.0  0.50  0.51
 0.399    1106 100.00    13.4    10.2  0.53  0.54      68    13.1    10.7  0.44  0.46
 0.460    1193 100.00    12.3    10.0  0.50  0.51      68    10.4     9.2  0.42  0.44
 0.521    1279  99.85    10.5     8.7  0.51  0.52      72    10.8     9.7  0.47  0.50
 0.582    1356  99.72    10.0     8.4  0.51  0.50      75    11.8     8.3  0.52  0.50
 0.643    1364  99.18     9.8     7.5  0.53  0.52      82     9.2     7.5  0.53  0.50
 0.704    1473  98.72     9.1     6.8  0.53  0.52      70     9.7     6.5  0.55  0.53
 0.765    1546  97.89     8.8     6.5  0.55  0.55      79     8.0     6.2  0.53  0.51
 0.826    1484  92.33     7.9     6.2  0.53  0.52      82     8.0     5.7  0.53  0.52
 0.887    1434  87.55     7.5     5.7  0.51  0.49      85     7.6     5.3  0.52  0.50
 0.948    1468  82.59     6.5     4.9  0.52  0.50      50     5.7     4.9  0.60  0.56
 1.010    1351  75.18     5.4     4.2  0.56  0.54      73     4.7     4.4  0.65  0.60
 1.071    1200  67.16     4.4     3.7  0.56  0.55      70     4.2     3.4  0.53  0.51
 1.132    1143  58.99     3.9     3.1  0.55  0.55      51     3.5     3.6  0.61  0.57
 1.193     750  39.07     3.8     2.7  0.53  0.53      42     3.9     2.9  0.55  0.58
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle   31. Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   31. M(Fom) v. resln :N:1,3,5,7,8:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 $$
 $$
  0.0321   293   0.581     0   0.000   293   0.581  0.654
  0.0932   548   0.596     0   0.000   548   0.596  0.672
  0.1542   675   0.611     0   0.000   675   0.611  0.685
  0.2153   853   0.540     0   0.000   853   0.540  0.696
  0.2764   920   0.456     0   0.000   920   0.456  0.705
  0.3375  1031   0.421     0   0.000  1031   0.421  0.718
  0.3986  1106   0.471     0   0.000  1106   0.471  0.751
  0.4597  1193   0.531     0   0.000  1193   0.531  0.740
  0.5208  1279   0.344     0   0.000  1279   0.344  0.531
  0.5819  1356   0.222     0   0.000  1356   0.222  0.364
  0.6430  1364   0.165     0   0.000  1364   0.165  0.304
  0.7041  1473   0.261     0   0.000  1473   0.261  0.470
  0.7652  1546   0.370     0   0.000  1546   0.370  0.602
  0.8262  1484   0.269     0   0.000  1484   0.269  0.463
  0.8873  1434   0.235     0   0.000  1434   0.235  0.409
  0.9484  1468   0.282     0   0.000  1468   0.282  0.496
  1.0095  1351   0.353     0   0.000  1351   0.353  0.588
  1.0706  1200   0.308     0   0.000  1200   0.308  0.501
  1.1317  1143   0.225     0   0.000  1143   0.225  0.387
  1.1928   750   0.136     0   0.000   750   0.136  0.246
 $$
Resolution limits                    =     25.690     0.904
Number of used reflections           =      22467
Percentage observed                  =    85.8624
Percentage of free reflections       =     5.1225
Overall R factor                     =     0.5207
Free R factor                        =     0.5289
Overall weighted R factor            =     0.5425
Free weighted R factor               =     0.5425
Overall weighted R2 factor           =     0.6996
Free weighted R2 factor              =     0.6953
Overall correlation coefficient      =     0.6076
Free correlation coefficient         =     0.5684
Cruickshanks DPI for coordinate error=     0.0241
DPI based on free R factor           =     0.0244
Overall figure of merit              =     0.3407
ML based su of positional parameters =     0.0589
ML based su of thermal parameters    =     1.0064
-----------------------------------------------------------------------------
  Time in seconds: CPU =        77.78
             Elapsed =         128.00

    ****           Things for loggraph, R factor and others vs cycle            ****


$TABLE: Rfactor analysis, stats vs cycle  :
$GRAPHS: vs cycle :N:1,2,3:
:FOM vs cycle :N:1,4:
:-LL vs cycle :N:1,5:
:-LLfree vs cycle :N:1,6:
:Geometry vs cycle:N:1,7,8,9,10,11:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.5397   0.5317   0.347     66009.    3533.2   0.0193  0.987   3.189  1.772   0.092
       1   0.5380   0.5313   0.334     66023.    3532.7   0.0108  0.528   2.391  1.304   0.081
       2   0.5363   0.5315   0.331     66014.    3532.9   0.0088  0.422   2.037  1.111   0.056
       3   0.5352   0.5321   0.329     65921.    3528.3   0.0075  0.359   1.844  1.008   0.036
       4   0.5344   0.5327   0.330     65815.    3523.4   0.0064  0.311   1.713  0.940   0.023
       5   0.5338   0.5330   0.329     65768.    3521.5   0.0057  0.274   1.614  0.887   0.018
       6   0.5334   0.5333   0.329     65708.    3518.9   0.0051  0.245   1.532  0.843   0.019
       7   0.5330   0.5336   0.328     65709.    3519.7   0.0046  0.223   1.462  0.805   0.021
       8   0.5327   0.5339   0.327     65762.    3523.2   0.0042  0.206   1.400  0.771   0.024
       9   0.5324   0.5343   0.327     65720.    3521.4   0.0040  0.192   1.345  0.741   0.026
      10   0.5322   0.5344   0.326     65744.    3523.5   0.0037  0.182   1.296  0.713   0.028
      11   0.5319   0.5345   0.325     65745.    3524.1   0.0036  0.173   1.250  0.688   0.029
      12   0.5315   0.5345   0.324     65724.    3523.4   0.0034  0.166   1.206  0.662   0.029
      13   0.5311   0.5345   0.324     65753.    3525.6   0.0033  0.159   1.164  0.639   0.029
      14   0.5307   0.5346   0.324     65784.    3527.6   0.0031  0.154   1.126  0.617   0.030
      15   0.5302   0.5342   0.323     65865.    3531.8   0.0031  0.151   1.091  0.597   0.030
      16   0.5297   0.5338   0.322     65905.    3534.0   0.0030  0.150   1.059  0.579   0.030
      17   0.5291   0.5331   0.321     65958.    3536.7   0.0030  0.150   1.028  0.562   0.029
      18   0.5283   0.5326   0.322     65955.    3536.5   0.0029  0.149   1.000  0.545   0.029
      19   0.5274   0.5321   0.323     65901.    3532.7   0.0029  0.149   0.972  0.529   0.029
      20   0.5265   0.5316   0.323     65870.    3530.9   0.0029  0.150   0.946  0.515   0.029
      21   0.5258   0.5308   0.323     65814.    3527.7   0.0029  0.151   0.921  0.500   0.028
      22   0.5251   0.5301   0.323     65800.    3525.9   0.0029  0.152   0.897  0.487   0.028
      23   0.5245   0.5295   0.326     65799.    3525.3   0.0029  0.153   0.874  0.474   0.028
      24   0.5239   0.5291   0.329     65806.    3525.1   0.0029  0.154   0.851  0.462   0.027
      25   0.5234   0.5287   0.332     65841.    3527.3   0.0029  0.155   0.829  0.450   0.027
      26   0.5228   0.5287   0.335     65771.    3522.6   0.0029  0.156   0.809  0.438   0.026
      27   0.5222   0.5286   0.339     65628.    3514.3   0.0029  0.156   0.789  0.427   0.026
      28   0.5217   0.5286   0.340     65520.    3508.0   0.0029  0.156   0.769  0.417   0.025
      29   0.5211   0.5288   0.340     65506.    3506.9   0.0029  0.156   0.751  0.407   0.025
      30   0.5207   0.5289   0.341     65565.    3509.9   0.0028  0.155   0.733  0.397   0.024
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.5397   0.5207
             R free    0.5317   0.5289
     Rms BondLength    0.0193   0.0028
      Rms BondAngle    3.1891   0.7330
     Rms ChirVolume    0.0916   0.0240
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac_5.8.0049:  End of Refmac_5.8.0049  
Times: User:      66.8s System:   13.6s Elapsed:     1:21