1############################################################### ############################################################### ############################################################### ### CCP4 4.2: SCALEPACK2MTZ version 4.2 : 07/08/02## ############################################################### User: mgwt Run date: 13/ 6/03 Run time:12:10:54 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.********* PROGRAM TO PREPARE SCALEPACK OUTPUT TO GO INTO TRUNCATE ********* (you will need to run SORTMTZ or CAD afterwards)
SYMM CELL ANOMALOUS MONITOR RESOLUTION SCALE TITLE Data line--- title Input scalepack and generate SFs for GerE native data (tutorial step 200) Data line--- symmetry c2 FORMATTED OLD file opened on unit 24 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib Data line--- cell 108.742 61.679 71.652 90.0 97.151 90.0 Data line--- scale 1.0 Output fsq scaled by 1.00 Data line--- anomalous YES Data line--- PNAME gere Data line--- DNAME nat Data line--- end Anomalous data expected in input file; output file has H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-)
FORMATTED OLD file opened on unit 21 Logical name: HKLIN, Filename: /y/people/mgwt/CCP4/examples/tut2003/data/gere_nat.sca $TEXT:Warning: $$ comment $$ WARNING: No wavelength provided $$ (Q)QOPEN: file opened on unit 1 Status: UNKNOWN Logical Name: HKLOUT Filename: /y/people/mgwt/work/2003test_17_1_mtz.tmp *** Warning From LWTITL : New title is too long, truncated to 70 chars
Cell from CELL keyword
108.74 61.68 71.65 90.00 97.15 90.00
Reciprocal space symmetry
Space group: C2 ( 5) Point group: 2 Laue group: 2/m
Asymmetric unit: [2/m] hkl:k>=0, l>=0 hk0:h>=0
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM
ISYM 1 +h,+k,+l 3 -h,+k,-l
Bijvoet negative
ISYM ISYM
ISYM 2 -h,-k,-l 4 +h,-k,+l
Format Conversion
First reflection of SCALEPACK:
-50 0 2 3530.5 733.8 0.0 0.0
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 1000
-40 16 1 2066.8 652.5 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 1000
-40 16 1 2066.8 652.5 2066.8 652.5 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 2000
-35 17 13 3425.5 292.4 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 2000
-35 17 13 3425.5 292.4 3425.5 292.4 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 3000
-31 21 2 398.2 269.0 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 3000
-31 21 2 398.2 269.0 398.2 269.0 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 4000
-27 11 5 4605.2 474.4 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 4000
-27 11 5 4605.2 474.4 4605.2 474.4 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 5000
-24 16 24 3719.9 364.1 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 5000
-24 16 24 3719.9 364.1 3719.9 364.1 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 6000
-21 21 7 345.9 237.1 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 6000
-21 21 7 345.9 237.1 345.9 237.1 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 7000
-18 18 19 473.5 330.3 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 7000
-18 18 19 473.5 330.3 473.5 330.3 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 8000
-15 15 16 1332.6 268.6 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 8000
-15 15 16 1332.6 268.6 1332.6 268.6 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 9000
-12 8 31 283.8 326.3 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 9000
-12 8 31 283.8 326.3 283.8 326.3 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 10000
-9 3 23 366.0 351.5 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 10000
-9 3 23 366.0 351.5 366.0 351.5 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 11000
-7 21 14 485.0 158.1 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 11000
-7 21 14 485.0 158.1 485.0 158.1 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 12000
-4 12 20 9619.5 787.1 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 12000
-4 12 20 9619.5 787.1 9619.5 787.1 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 13000
-1 7 3 27118.7 1034.5 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 13000
-1 7 3 27118.7 1034.5 27118.7 1034.5 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 14000
1 25 16 645.5 303.6 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 14000
1 25 16 645.5 303.6 645.5 303.6 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 15000
4 14 19 2066.3 372.9 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 15000
4 14 19 2066.3 372.9 2066.3 372.9 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 16000
7 7 11 67245.9 2143.2 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 16000
7 7 11 67245.9 2143.2 67245.9 2143.2 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 17000
10 0 12 27027.4 1805.0 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 17000
10 0 12 27027.4 1805.0 27027.4 1805.0 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 18000
12 20 4 1763.8 214.6 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 18000
12 20 4 1763.8 214.6 1763.8 214.6 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 19000
15 17 17 679.2 402.9 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 19000
15 17 17 679.2 402.9 679.2 402.9 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 20000
18 18 15 1338.5 325.1 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 20000
18 18 15 1338.5 325.1 1338.5 325.1 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 21000
22 2 0 48056.1 1649.7 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 21000
22 2 0 48056.1 1649.7 48056.1 1649.7 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 22000
25 13 19 999.6 435.5 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 22000
25 13 19 999.6 435.5 999.6 435.5 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 23000
29 13 12 1931.3 349.3 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 23000
29 13 12 1931.3 349.3 1931.3 349.3 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 24000
34 8 3 336.3 303.6 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 24000
34 8 3 336.3 303.6 336.3 303.6 MNF MNF
DATA IN (h k l I+ sigI+ I- sigI-). NREF = 25000
41 3 9 2552.7 392.1 0.0 0.0
DATA OUT (IMEAN SIGIMEAN etc.). NREF = 25000
41 3 9 2552.7 392.1 2552.7 392.1 MNF MNF
END OF INPUT FILE
NUMBER OF REFL. READ : 25471 - PROCESSED : 25471
HIGHEST I or SIGI before scaling: -6 0 7 486550.8
HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX 1
* Title:
Input scalepack and generate SFs for GerE native data (tutorial step 2
* Number of Datasets = 1
* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 gere /
nat
108.7420 61.6790 71.6520 90.0000 97.1510 90.0000
* Number of Columns = 9
* Number of Reflections = 25471
* Missing value set to NaN in output mtz file
* Column Labels :
H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-)
* Column Types :
H H H J Q K M K M
* Associated datasets :
1 1 1 1 1 1 1 1 1
* Cell Dimensions :
108.7420 61.6790 71.6520 90.0000 97.1510 90.0000
* Resolution Range :
0.00447 0.21633 ( 14.954 - 2.150 A )
* There is no sort order recorded in the MTZ header
* Space group = C2 (number 5)
SCALEPACK2MTZ: Normal termination
Times: User: 0.2s System: 0.0s Elapsed: 0:00
1############################################################### ############################################################### ############################################################### ### CCP4 4.2: TRUNCATE version 4.2 : 20/08/02## ############################################################### User: mgwt Run date: 13/ 6/03 Run time:12:10:54 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.TRUNCATE INTENSITIES TO AMPLITUDES ==================================
TITLE TRUNCATE NRESIDUE LABOUT ANOMALOUS CELL CONTENTS HEADER FALLOFF HISTORY LABIN PLOT RANGES RESOLUTION RSCALE SCALE SYMMETRY VPATData line--- title Input scalepack and generate SFs for GerE native data (tutorial step 200) Data line--- truncate YES Data line--- anomalous YES Data line--- nresidue 444 Data line--- plot OFF Data line--- labout IMEAN=IMEAN_nat SIGIMEAN=SIGIMEAN_nat I(+)=I_nat(+) SIGI(+)=SIGI_nat(+) I(-)=I_nat(-) SIGI(-)=SIGI_nat(-) F=F_ nat SIGF=SIGF_nat DANO=DANO_nat SIGDANO=SIGDANO_nat F(+)=F_nat(+) SIGF(+)=SIGF_nat(+) F(-)=F_nat(-) SIGF(-)=SIGF_nat(-) ISYM=ISYM_ nat Data line--- falloff yes Data line--- NOHARVEST Data line--- end
(Q)QOPEN: file opened on unit 1 Status: READONLY
Logical Name: HKLIN Filename: /y/people/mgwt/work/2003test_17_1_mtz.tmp
HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1
* Title:
Input scalepack and generate SFs for GerE native data (tutorial
* Number of Datasets = 1
* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 gere /
nat
108.7420 61.6790 71.6520 90.0000 97.1510 90.0000
* Number of Columns = 9
* Number of Reflections = 25471
* Missing value set to NaN in input mtz file
* Column Labels :
H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-)
* Column Types :
H H H J Q K M K M
* Associated datasets :
1 1 1 1 1 1 1 1 1
* Cell Dimensions :
108.7420 61.6790 71.6520 90.0000 97.1510 90.0000
* Resolution Range :
0.00447 0.21633 ( 14.957 - 2.150 A )
* There is no sort order recorded in the MTZ header
* Space group = C2 (number 5)
Reciprocal space symmetry
Space group: C2 ( 5) Point group: 2 Laue group: 2/m
Asymmetric unit: [2/m] hkl:k>=0, l>=0 hk0:h>=0
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM
ISYM 1 +h,+k,+l 3 -h,+k,-l
Bijvoet negative
ISYM ISYM
ISYM 2 -h,-k,-l 4 +h,-k,+l
Cell Dimensions: 108.74 61.68 71.65 90.00 97.15 90.00
* Input Program Labels :
H K L IMEAN SIGIMEAN IW(+) SIGIW(+) I(+) SIGI(+) IW(-) SIGIW(-) I(-) SIGI(-) F
SIGF FreeR_flag
* Input File Labels :
H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-)
* Lookup Table : the number indicates the input column no.
* Array element n corresponds to the nth program label
1 2 3 4 5 0 0 6 7 0 0 8 9 0 0
0
(Q)QOPEN: file opened on unit 2 Status: UNKNOWN
Logical Name: HKLOUT Filename: /y/people/mgwt/work/2003test_17_3_mtz.tmp
* Output Program Labels :
H K L F SIGF DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN I(+) SIGI(+)
I(-) SIGI(-) ISYM
* Output File Labels :
H K L F_nat SIGF_nat DANO_nat SIGDANO_nat F_nat(+) SIGF_nat(+) F_nat(-)
SIGF_nat(-) IMEAN_nat SIGIMEAN_nat I_nat(+) SIGI_nat(+) I_nat(-) SIGI_nat(-)
ISYM_nat
* Output File Column Types :
H H H F Q D Q G L G L J Q K M K M Y
Harvest: NO ProjectName given - no deposit file created
Width of bin : 0.0035
Number of bins : 60
Limits on H,K,L.. -50 to 50 0 to 28 0 to 33
Resolution limits in As = 14.96 2.15
as 4sinsq/lsq = 0.00447 0.21633
Resolution limits used for scaling in As = 4.00 2.15
as 4sinsq/lsq = 0.06250 0.21633
FORMATTED OLD file opened on unit 45
Logical name: ATOMSF, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/atomsf.lib
**** Volume solvent content etc ***
Asymmetric Unit Contents Scattering Factor Constants
Atom number in A.U. Atomic number (F = AA*EXP(-A*RHO) + BB*EXP(-B*RHO) + .. + CC)
C 2220 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216
N 599 7 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529
O 666 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251
H 3552 1 0.493 10.511 0.323 26.126 0.140 3.142 0.041 57.800 0.003
Volume per atom = 10.0 A**3
total number of atoms in unit cell = 28148
unit cell volume = 476838.8
F000 = 105572.0
fraction of unit cell occupied by atoms = 0.590 =====
starting resolution = 14.96
finishing resolution = 2.15
resolution increment for plotting = 0.00
******* Wilson Plots *******
Nref is the number of observed reflections in a
hemisphere of reciprocal space.
N_unq is an estimate of the number of possible reflections
in an assymmetric unit of reciprocal space
( Nref should be approximately equal to Nsymp*N_unq)
Mn(ff) is the expected value of f**2
Mn(s - resln) is the average value of 4(sin theta/lambda)**2 and
the corresponding resolution limit.
Mn(fobssq) is the average value of Fobs**2
If the reflections which were not measured were all weak, then Mn(Fobs**2)
is better estimated using all possible reflections N_unq
(Option WILSON ALL). THIS SHOULD NOT NORMALLY BE USED
ln(Mn((Fo**2)1))/Mn(ff) uses the average derived from Nref,
ln(Mn((Fo**2)2))/Mn(ff) uses the average derived from N_unq.
A total of 25471 reflections were included in the Wilson plot
1
1 |
| *
|
| *
-20+ *
|
|
|
|
|
| * *
| *
-25+ *
| * * * *
| *
| * *
|
| *
| *
|
-30+ *
| *
l | * **
o | *
g | *
( | * *
F | *
P |
s -35+ *
q | * *
/ |
M | *
n |
( |
f | *
f | *
) -40+ *
) | *
| * *
| *
| *
* | *
1 | * * *
0 | *
* -45+
* | ** *
1 | * *
| *
| * ** *
| * *
| * * *
| * *
-50+
|
+-+---------+----------+---------+----------+---------+----------+---------+----------+---------+----------+-------------
0 2 4 6 8 10 12 14 16 18 20
4*sinsq/lamdbasq *10**2
WILSON PLOT (observed reflections only)
WILSON PLOT for Ranges 17 - 60
Resolution range: 3.9926 2.1602
LSQ Line Gradient = -32.862629
Uncertainty in Gradient = 0.1485E+01
X Intercept = -0.1789E+01
Uncertainty in Intercept = 0.1082E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 32.863 SCALE = 5.98539
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
Analysis of Mean Intensity
Range Min. S Max. S Dmax(A) Mn(I)/w Mn(SD) Nref Nposs
1 0.00447 0.00800 11.18 42558.8 2147.5 119 119
2 0.00800 0.01153 9.31 47810.0 1885.0 145 145
3 0.01153 0.01506 8.15 37784.6 1484.7 161 161
4 0.01506 0.01859 7.33 22670.6 854.5 186 187
5 0.01859 0.02213 6.72 12402.3 480.2 195 195
6 0.02213 0.02566 6.24 11368.0 435.4 202 202
7 0.02566 0.02919 5.85 9162.0 365.0 247 247
8 0.02919 0.03272 5.53 8884.4 349.9 232 233
9 0.03272 0.03625 5.25 9449.5 393.1 254 255
10 0.03625 0.03978 5.01 9833.9 387.2 277 277
11 0.03978 0.04331 4.81 13224.3 531.9 273 273
12 0.04331 0.04684 4.62 17563.7 678.9 303 303
13 0.04684 0.05037 4.46 20466.4 795.6 285 285
14 0.05037 0.05390 4.31 20925.7 830.0 321 322
15 0.05390 0.05744 4.17 19319.1 777.1 318 319
16 0.05744 0.06097 4.05 16528.8 655.0 344 344
17 0.06097 0.06450 3.94 15866.8 608.6 330 332
18 0.06450 0.06803 3.83 14668.5 596.0 353 355
19 0.06803 0.07156 3.74 15132.8 615.1 371 371
20 0.07156 0.07509 3.65 13521.5 566.0 366 366
21 0.07509 0.07862 3.57 12695.6 622.4 373 374
22 0.07862 0.08215 3.49 11192.8 553.2 369 369
23 0.08215 0.08568 3.42 8828.6 458.1 399 399
24 0.08568 0.08921 3.35 8020.0 436.4 419 419
25 0.08921 0.09275 3.28 7616.4 413.4 395 395
26 0.09275 0.09628 3.22 5743.6 339.4 417 418
27 0.09628 0.09981 3.17 5120.2 343.5 443 443
28 0.09981 0.10334 3.11 4798.0 337.1 404 405
29 0.10334 0.10687 3.06 4520.0 318.6 455 455
30 0.10687 0.11040 3.01 4071.9 318.9 452 452
31 0.11040 0.11393 2.96 3149.4 259.0 442 444
32 0.11393 0.11746 2.92 3051.5 262.7 467 469
33 0.11746 0.12099 2.87 2602.9 238.8 465 466
34 0.12099 0.12452 2.83 2651.4 245.8 470 473
35 0.12452 0.12806 2.79 2293.2 226.8 468 469
36 0.12806 0.13159 2.76 2229.5 229.5 500 501
37 0.13159 0.13512 2.72 2095.4 223.8 470 472
38 0.13512 0.13865 2.69 1936.1 220.9 516 516
39 0.13865 0.14218 2.65 1786.2 213.3 510 511
40 0.14218 0.14571 2.62 1638.1 212.1 504 504
41 0.14571 0.14924 2.59 1657.8 209.3 524 526
42 0.14924 0.15277 2.56 1570.0 206.1 507 509
43 0.15277 0.15630 2.53 1456.9 202.2 568 569
44 0.15630 0.15983 2.50 1278.8 197.1 476 477
45 0.15983 0.16336 2.47 1250.2 201.8 565 570
46 0.16337 0.16690 2.45 1189.0 200.6 556 556
47 0.16690 0.17043 2.42 1218.9 198.6 556 558
48 0.17043 0.17396 2.40 1116.4 195.1 556 556
49 0.17396 0.17749 2.37 991.1 196.7 558 561
50 0.17749 0.18102 2.35 1034.0 197.5 591 597
51 0.18102 0.18455 2.33 953.4 203.0 548 553
52 0.18455 0.18808 2.31 922.8 201.6 568 574
53 0.18808 0.19161 2.28 909.7 215.8 586 592
54 0.19161 0.19514 2.26 796.9 200.5 605 612
55 0.19514 0.19868 2.24 849.8 207.5 565 573
56 0.19868 0.20221 2.22 740.4 204.0 602 611
57 0.20221 0.20574 2.20 794.3 205.8 604 615
58 0.20574 0.20927 2.19 783.6 214.0 611 615
59 0.20927 0.21280 2.17 788.2 211.5 594 605
60 0.21280 0.21633 2.15 712.3 211.2 511 609
Analysis of mean intensity by parity for reflection classes
For each class, Mn(I/sig(I)) is given for even and odd parity with respect to the condition,
eg group 1: h even & odd; group 7 h+k+l even & odd; group 8 h+k=2n & h+l=2n & k+l=2n or not
Range Min_S Dmax Nref 1 2 3 4 5 6 7 8
h k l h+k h+l k+l h+k+l h+k,h+l,k+l
1 0.00447 11.18 119 18.6 21.8 18.6 21.8 20.0 20.2 20.1 0.0 21.0 19.2 21.0 19.2 20.0 20.2 21.0 19.2
2 0.00800 9.31 145 23.9 25.9 23.9 25.9 23.6 25.9 24.8 0.0 25.2 24.4 25.2 24.4 23.6 25.9 25.2 24.4
3 0.01153 8.15 161 25.0 26.3 25.0 26.3 24.9 26.5 25.6 0.0 26.1 25.2 26.1 25.2 24.9 26.5 26.1 25.2
4 0.01506 7.33 186 24.7 26.6 24.7 26.6 26.6 24.6 25.6 0.0 26.0 25.1 26.0 25.1 26.6 24.6 26.0 25.1
5 0.01859 6.72 195 22.8 24.8 22.8 24.8 23.9 23.5 23.7 0.0 24.6 22.9 24.6 22.9 23.9 23.5 24.6 22.9
6 0.02213 6.24 202 23.1 25.6 23.1 25.6 24.4 24.3 24.3 0.0 24.3 24.4 24.3 24.4 24.4 24.3 24.3 24.4
7 0.02566 5.85 247 21.8 23.1 21.8 23.1 21.9 22.8 22.4 0.0 22.2 22.6 22.2 22.6 21.9 22.8 22.2 22.6
8 0.02919 5.53 232 22.4 22.8 22.4 22.8 21.5 23.8 22.5 0.0 22.9 22.1 22.9 22.1 21.5 23.8 22.9 22.1
9 0.03272 5.25 254 21.0 23.0 21.0 23.0 21.1 22.8 22.0 0.0 22.4 21.6 22.4 21.6 21.1 22.8 22.4 21.6
10 0.03625 5.01 277 21.6 23.5 21.6 23.5 21.9 23.2 22.5 0.0 21.8 23.3 21.8 23.3 21.9 23.2 21.8 23.3
11 0.03978 4.81 273 22.0 23.9 22.0 23.9 22.0 23.8 22.8 0.0 22.7 22.9 22.7 22.9 22.0 23.8 22.7 22.9
12 0.04331 4.62 303 23.0 24.5 23.0 24.5 23.5 24.0 23.7 0.0 23.9 23.5 23.9 23.5 23.5 24.0 23.9 23.5
13 0.04684 4.46 285 23.2 24.4 23.2 24.4 23.9 23.7 23.8 0.0 24.1 23.4 24.1 23.4 23.9 23.7 24.1 23.4
14 0.05037 4.31 321 22.6 24.3 22.6 24.3 22.9 24.0 23.4 0.0 23.5 23.4 23.5 23.4 22.9 24.0 23.5 23.4
15 0.05390 4.17 318 22.2 22.7 22.2 22.7 22.0 22.9 22.5 0.0 21.6 23.5 21.6 23.5 22.0 22.9 21.6 23.5
16 0.05744 4.05 344 22.0 23.3 22.0 23.3 22.2 23.1 22.6 0.0 22.6 22.6 22.6 22.6 22.2 23.1 22.6 22.6
17 0.06097 3.94 330 23.6 23.4 23.6 23.4 23.6 23.4 23.5 0.0 23.4 23.6 23.4 23.6 23.6 23.4 23.4 23.6
18 0.06450 3.83 353 22.8 21.8 22.8 21.8 21.9 22.7 22.3 0.0 22.3 22.3 22.3 22.3 21.9 22.7 22.3 22.3
19 0.06803 3.74 371 21.7 22.0 21.7 22.0 21.6 22.1 21.9 0.0 21.7 22.0 21.7 22.0 21.6 22.1 21.7 22.0
20 0.07156 3.65 366 21.4 21.3 21.4 21.3 21.4 21.3 21.3 0.0 22.0 20.7 22.0 20.7 21.4 21.3 22.0 20.7
21 0.07509 3.57 373 17.9 18.5 17.9 18.5 18.2 18.1 18.2 0.0 18.2 18.2 18.2 18.2 18.2 18.1 18.2 18.2
22 0.07862 3.49 369 17.1 18.6 17.1 18.6 17.6 18.2 17.9 0.0 18.0 17.8 18.0 17.8 17.6 18.2 18.0 17.8
23 0.08215 3.42 399 16.3 16.1 16.3 16.1 16.1 16.3 16.2 0.0 16.2 16.2 16.2 16.2 16.1 16.3 16.2 16.2
24 0.08568 3.35 419 15.5 16.0 15.5 16.0 15.7 15.7 15.7 0.0 16.2 15.2 16.2 15.2 15.7 15.7 16.2 15.2
25 0.08921 3.28 395 15.7 16.0 15.7 16.0 16.8 15.1 15.9 0.0 15.7 16.0 15.7 16.0 16.8 15.1 15.7 16.0
26 0.09275 3.22 417 13.5 15.2 13.5 15.2 14.3 14.4 14.3 0.0 14.0 14.7 14.0 14.7 14.3 14.4 14.0 14.7
27 0.09628 3.17 443 12.3 13.1 12.3 13.1 12.4 13.1 12.8 0.0 13.4 12.1 13.4 12.1 12.4 13.1 13.4 12.1
28 0.09981 3.11 404 12.1 12.7 12.1 12.7 12.7 12.1 12.4 0.0 12.2 12.6 12.2 12.6 12.7 12.1 12.2 12.6
29 0.10334 3.06 455 11.8 12.0 11.8 12.0 12.0 11.8 11.9 0.0 12.0 11.9 12.0 11.9 12.0 11.8 12.0 11.9
30 0.10687 3.01 452 10.9 11.0 10.9 11.0 11.4 10.6 10.9 0.0 10.6 11.3 10.6 11.3 11.4 10.6 10.6 11.3
31 0.11040 2.96 442 9.8 11.5 9.8 11.5 10.8 10.3 10.6 0.0 11.0 10.1 11.0 10.1 10.8 10.3 11.0 10.1
32 0.11393 2.92 467 9.9 10.4 9.9 10.4 9.6 10.8 10.1 0.0 9.8 10.5 9.8 10.5 9.6 10.8 9.8 10.5
33 0.11746 2.87 465 9.2 10.0 9.2 10.0 9.3 9.9 9.6 0.0 9.9 9.2 9.9 9.2 9.3 9.9 9.9 9.2
34 0.12099 2.83 470 8.7 9.9 8.7 9.9 9.4 9.2 9.3 0.0 9.9 8.7 9.9 8.7 9.4 9.2 9.9 8.7
35 0.12452 2.79 468 8.9 9.2 8.9 9.2 9.0 9.1 9.0 0.0 9.3 8.9 9.3 8.9 9.0 9.1 9.3 8.9
36 0.12806 2.76 500 8.3 8.5 8.3 8.5 8.2 8.6 8.4 0.0 8.3 8.5 8.3 8.5 8.2 8.6 8.3 8.5
37 0.13159 2.72 470 8.3 8.0 8.3 8.0 8.2 8.1 8.2 0.0 8.4 7.8 8.4 7.8 8.2 8.1 8.4 7.8
38 0.13512 2.69 516 7.6 7.5 7.6 7.5 7.6 7.6 7.6 0.0 7.5 7.7 7.5 7.7 7.6 7.6 7.5 7.7
39 0.13865 2.65 510 7.4 7.9 7.4 7.9 7.7 7.5 7.6 0.0 7.6 7.6 7.6 7.6 7.7 7.5 7.6 7.6
40 0.14218 2.62 504 6.7 7.3 6.7 7.3 7.0 7.1 7.0 0.0 7.3 6.8 7.3 6.8 7.0 7.1 7.3 6.8
41 0.14571 2.59 524 7.0 7.4 7.0 7.4 7.0 7.4 7.2 0.0 7.2 7.2 7.2 7.2 7.0 7.4 7.2 7.2
42 0.14924 2.56 507 6.7 7.4 6.7 7.4 7.1 6.9 7.0 0.0 7.0 7.1 7.0 7.1 7.1 6.9 7.0 7.1
43 0.15277 2.53 568 6.7 6.7 6.7 6.7 6.7 6.7 6.7 0.0 6.9 6.5 6.9 6.5 6.7 6.7 6.9 6.5
44 0.15630 2.50 476 5.4 7.0 5.4 7.0 6.0 6.4 6.2 0.0 6.0 6.3 6.0 6.3 6.0 6.4 6.0 6.3
45 0.15983 2.47 565 5.9 6.2 5.9 6.2 6.3 5.8 6.1 0.0 6.4 5.7 6.4 5.7 6.3 5.8 6.4 5.7
46 0.16337 2.45 556 5.8 5.8 5.8 5.8 5.6 5.9 5.8 0.0 5.9 5.6 5.9 5.6 5.6 5.9 5.9 5.6
47 0.16690 2.42 556 5.8 6.1 5.8 6.1 5.9 6.1 6.0 0.0 6.3 5.7 6.3 5.7 5.9 6.1 6.3 5.7
48 0.17043 2.40 556 5.5 5.8 5.5 5.8 5.8 5.4 5.6 0.0 5.9 5.4 5.9 5.4 5.8 5.4 5.9 5.4
49 0.17396 2.37 558 5.1 5.1 5.1 5.1 4.7 5.5 5.1 0.0 4.9 5.3 4.9 5.3 4.7 5.5 4.9 5.3
50 0.17749 2.35 591 4.9 5.8 4.9 5.8 5.6 5.2 5.4 0.0 5.5 5.2 5.5 5.2 5.6 5.2 5.5 5.2
51 0.18102 2.33 548 4.9 4.8 4.9 4.8 5.0 4.7 4.9 0.0 4.7 5.0 4.7 5.0 5.0 4.7 4.7 5.0
52 0.18455 2.31 568 4.7 4.7 4.7 4.7 4.8 4.6 4.7 0.0 4.4 5.0 4.4 5.0 4.8 4.6 4.4 5.0
53 0.18808 2.28 586 4.2 4.0 4.2 4.0 4.1 4.1 4.1 0.0 4.2 4.0 4.2 4.0 4.1 4.1 4.2 4.0
54 0.19161 2.26 605 3.8 4.2 3.8 4.2 3.8 4.2 4.0 0.0 3.9 4.1 3.9 4.1 3.8 4.2 3.9 4.1
55 0.19514 2.24 565 4.1 4.4 4.1 4.4 4.3 4.2 4.2 0.0 4.4 4.0 4.4 4.0 4.3 4.2 4.4 4.0
56 0.19868 2.22 602 3.6 3.9 3.6 3.9 3.9 3.6 3.7 0.0 3.9 3.6 3.9 3.6 3.9 3.6 3.9 3.6
57 0.20221 2.20 604 3.8 4.1 3.8 4.1 3.9 4.0 4.0 0.0 4.0 4.0 4.0 4.0 3.9 4.0 4.0 4.0
58 0.20574 2.19 611 3.9 3.8 3.9 3.8 4.0 3.7 3.9 0.0 3.8 4.0 3.8 4.0 4.0 3.7 3.8 4.0
59 0.20927 2.17 594 4.2 3.7 4.2 3.7 4.1 3.8 3.9 0.0 3.8 4.1 3.8 4.1 4.1 3.8 3.8 4.1
60 0.21280 2.15 511 3.5 3.5 3.5 3.5 3.7 3.2 3.5 0.0 3.8 3.1 3.8 3.1 3.7 3.2 3.8 3.1
Totals: 25471 10.8 11.2 10.8 11.2 10.9 11.0 11.0 0.0 11.1 10.9 11.1 10.9 10.9 11.0 11.1 10.9
Amplitudes will be scaled by 2.447 from sqrt(I)
Header Information to Output MTZ File
HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX 1
* Title:
Input scalepack and generate SFs for GerE native data (tutorial step 2
* Number of Datasets = 1
* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 gere /
nat
108.7420 61.6790 71.6520 90.0000 97.1510 90.0000
* Number of Columns = 18
* Number of Reflections = 25471
* Missing value set to NaN in input mtz file
* Missing value set to NaN in output mtz file
* Column Labels :
H K L F_nat SIGF_nat DANO_nat SIGDANO_nat F_nat(+) SIGF_nat(+) F_nat(-)
SIGF_nat(-) IMEAN_nat SIGIMEAN_nat I_nat(+) SIGI_nat(+) I_nat(-) SIGI_nat(-)
ISYM_nat
* Column Types :
H H H F Q D Q G L G L J Q K M K M Y
* Associated datasets :
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
* Cell Dimensions :
108.7420 61.6790 71.6520 90.0000 97.1510 90.0000
* Resolution Range :
0.00447 0.21633 ( 14.954 - 2.150 A )
* There is no sort order recorded in the MTZ header
* Space group = C2 (number 5)
Number of reflections input = 25471
Number of terms output = 25471
Number of terms rejected = 0
( having EITHER Iobs .LT. -3.7*SDobs OR Iobs .LT. (SDobs)**2/MeanI - 4.0*SDobs )
Distributions of Observed Intensity
Distributions of Observed Intensity Magnitudes
----------------------------------------------
Tables below give percentage of terms for which I.le.Z
where Z is defined as I/Mn(I) for the range of 4*((Sintheta/Lamda)**2)
Also the 2nd, 3rd & 4th moments of I, Mn(I**k)/Mn(I)**k for k = 2,3,4 (labelled Moment2, Moment3, Moment4))
Z values in tables :
0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
Acentric Moments of Intensity
ACENTRIC MOMENTS OF INTENSITY
------------------------------
THEORETICAL Distribution
9.5 18.1 25.9 33.0 39.3 45.1 50.3 55.1 59.3 63.2 2.00 6.00 24.00
Observed distribution in ranges of 4*((Sintheta/Lamda)**2)
Totals of Observed Distributions (averages) :
24230 6.1 16.5 25.7 33.6 40.5 46.2 51.4 56.2 60.4 64.3 2.02 6.31 26.99 0.22 0.00
Centric Moments of Intensity
CENTRIC MOMENTS OF INTENSITY: 1Bar N(Z)
-----------------------------
THEORETICAL Distribution
24.8 34.5 41.6 47.3 52.1 56.1 59.7 62.9 65.7 68.3 3.00 15.00 105.00
Observed distribution in ranges of 4*((Sintheta/Lamda)**2)
Totals of Observed Distributions (averages) :
1241 19.4 32.8 42.9 49.0 53.4 58.3 61.4 64.2 67.3 69.5 2.84 13.03 78.72 7.28 0.01
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 25471 11236.00 687.77 16.34 10.98 191.80 11.45 16.74 21.83
Minimum F = 16.139
with SD = 9.644
Maximum F = 1700.458
with SD = 38.703
Anisotropic Analysis: FALLOFF
ANALYSIS OF THE ANISOTROPY OF THE DATA ACCORDING TO THE FALLOFF PROCEDURE.
--------------------------------------------------------------------------
Direction 1 is perpendicular to b* and Direction 3
Direction 2 is along b*
Direction 3 is perpendicular to a* and b*
Average F (d1 d2 d3) + overall average: 198.39 186.34 188.97 191.80
number A-AX reflections less than 30.0 degrees from dir1 3447
number B-AX reflections less than 30.0 degrees from dir2 3342
number C-AX reflections less than 30.0 degrees from dir3 3551
number overall reflections 25471
TRUNCATE: Normal termination
Times: User: 0.3s System: 0.0s Elapsed: 0:00
1###############################################################
###############################################################
###############################################################
### CCP4 4.2: MTZDUMP version 4.2 : 06/08/02##
###############################################################
User: mgwt Run date: 13/ 6/03 Run time:12:10:54
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.
List reflection: 0
Symmetry to be listed
(Q)QOPEN: file opened on unit 1 Status: READONLY
Logical Name: HKLIN Filename: /y/people/mgwt/work/2003test_17_3_mtz.tmp
* Title:
Input scalepack and generate SFs for GerE native data (tutorial
* Number of Datasets = 1
* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 gere /
nat
108.7420 61.6790 71.6520 90.0000 97.1510 90.0000
* Number of Columns = 18
* Number of Reflections = 25471
* Missing value set to NaN in input mtz file
* Column Labels :
H K L F_nat SIGF_nat DANO_nat SIGDANO_nat F_nat(+) SIGF_nat(+) F_nat(-)
SIGF_nat(-) IMEAN_nat SIGIMEAN_nat I_nat(+) SIGI_nat(+) I_nat(-) SIGI_nat(-)
ISYM_nat
* Column Types :
H H H F Q D Q G L G L J Q K M K M Y
* Associated datasets :
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
* Cell Dimensions :
108.7420 61.6790 71.6520 90.0000 97.1510 90.0000
* Resolution Range :
0.00447 0.21633 ( 14.957 - 2.150 A )
* There is no sort order recorded in the MTZ header
* Number of Symmetry Operations = 4
* Number of Primitive Operations = 2
* Space Group = 5 C2
* Lattice Type = P
* Point Group Name = PG2
* Symmetry Operations :
Symmetry 1 X, Y, Z
1.00 0.00 0.00 0.00
0.00 1.00 0.00 0.00
0.00 0.00 1.00 0.00
0.00 0.00 0.00 1.00
Symmetry 2 -X, Y, -Z
-1.00 0.00 0.00 0.00
0.00 1.00 0.00 0.00
0.00 0.00 -1.00 0.00
0.00 0.00 0.00 1.00
Symmetry 3 X+1/2, Y+1/2, Z
1.00 0.00 0.00 0.50
0.00 1.00 0.00 0.50
0.00 0.00 1.00 0.00
0.00 0.00 0.00 1.00
Symmetry 4 -X+1/2, Y+1/2, -Z
-1.00 0.00 0.00 0.50
0.00 1.00 0.00 0.50
0.00 0.00 -1.00 0.00
0.00 0.00 0.00 1.00
****** EPSILON ZONES - Reflection Classes and their multiplicity ******
EPSILON Zone 1
Reflections of type 0k0
Multiplicity 2
EPSILON Zone 2
Reflections of type hkl
Multiplicity 2
OVERALL FILE STATISTICS for resolution range 0.004 - 0.216
=======================
Col Sort Min Max Num % Mean Mean Resolution Type Column
num order Missing complete abs. Low High label
1 ASC -50 49 0 100.00 -1.8 18.9 14.95 2.15 H H
2 NONE 0 28 0 100.00 10.5 10.5 14.95 2.15 H K
3 NONE 0 33 0 100.00 12.6 12.6 14.95 2.15 H L
4 NONE 16.1 1700.5 0 100.00 191.80 191.80 14.95 2.15 F F_nat
5 NONE 2.3 92.8 0 100.00 11.45 11.45 14.95 2.15 Q SIGF_nat
6 BOTH 0.0 0.0 24230 4.87 0.00 0.00 14.22 2.15 D DANO_nat
7 BOTH 0.0 0.0 24230 4.87 0.00 0.00 14.22 2.15 Q SIGDANO_nat
8 NONE 16.1 1700.5 0 100.00 191.80 191.80 14.95 2.15 G F_nat(+)
9 NONE 2.3 92.8 0 100.00 11.45 11.45 14.95 2.15 L SIGF_nat(+)
10 BOTH ? ? 25471 0.00 ? ? -999.00 0.00 G F_nat(-)
11 BOTH ? ? 25471 0.00 ? ? -999.00 0.00 L SIGF_nat(-)
12 NONE 2.9 29122.0 0 100.00 672.52 672.52 14.95 2.15 J IMEAN_nat
13 NONE 3.8 1633.7 0 100.00 41.17 41.17 14.95 2.15 Q SIGIMEAN_nat
14 NONE 2.9 29122.0 0 100.00 672.52 672.52 14.95 2.15 K I_nat(+)
15 NONE 3.8 1633.7 0 100.00 41.17 41.17 14.95 2.15 M SIGI_nat(+)
16 BOTH ? ? 25471 0.00 ? ? -999.00 0.00 K I_nat(-)
17 BOTH ? ? 25471 0.00 ? ? -999.00 0.00 M SIGI_nat(-)
18 BOTH 1 1 0 100.00 1.0 1.0 14.95 2.15 Y ISYM_nat
No. of reflections used in FILE STATISTICS 25471
MTZDUMP: NO REFLECTIONS LISTED
Times: User: 0.1s System: 0.0s Elapsed: 0:00