############################################################### ############################################################### ############################################################### ### CCP4 4.2: UNIQUE ########## ############################################################### User: mdw Run date: 28/ 2/2003 Run time: 16:19:30 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. Data line--- CELL 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 Data line--- RESOLUTION 2.300 Data line--- LABOUT F=FUNI SIGF=SIGFUNI Data line--- SYMMETRY P212121 Original indices for reflection hkl with symmetry number ISYM Bijvoet positive ISYM ISYM ISYM ISYM ISYM 1 +h,+k,+l 3 -h,-k,+l 5 +h,-k,-l 7 -h,+k,-l Bijvoet negative ISYM ISYM ISYM ISYM ISYM 2 -h,-k,-l 4 +h,+k,-l 6 -h,+k,+l 8 +h,-k,+l Original indices for reflection hkl with symmetry number ISYM Bijvoet positive ISYM ISYM ISYM ISYM ISYM 1 +h,+k,+l 3 -h,-k,+l 5 +h,-k,-l 7 -h,+k,-l Bijvoet negative ISYM ISYM ISYM ISYM ISYM 2 -h,-k,-l 4 +h,+k,-l 6 -h,+k,+l 8 +h,-k,+l Maximum and minimum Bragg spacings 2.300 10000.000 Angstroms Limits on H,K,L.. 0 to 31 0 to 16 0 to 10 HEADER INFORMATION FROM OUTPUT MTZ FILE Logical Name: HKLOUT Filename: /tmp/mdw/uniq25034.mtz * Title: * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 0 NULL_pname NULL_xname NULL_dname 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 5 * Number of Reflections = 3235 * Missing value set to NaN in input mtz file * Column Labels : H K L FUNI SIGFUNI * Column Types : H H H F Q * Associated datasets : 0 0 0 0 0 * Cell Dimensions : (obsolete - use crystal cells) 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 * Resolution Range : 0.00074 0.18900 ( 36.791 - 2.300 A ) * Sort Order : 1 2 3 0 0 * Space group = P212121 (number 19) 5984 reflections tested 3235 reflections within resolution limits written to output file UNIQUE: Normal Termination Times: User: 0.6s System: 0.0s Elapsed: 0:01 ############################################################### ############################################################### ############################################################### ### CCP4 4.2: FREERFLAG ########## ############################################################### User: mdw Run date: 28/ 2/2003 Run time: 16:19:31 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. Data line--- FREERFRAC 0.05 Data line--- END HEADER INFORMATION FROM INPUT MTZ FILE Logical Name: HKLIN Filename: /tmp/mdw/uniq25034.mtz * Title: * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 0 NULL_pname NULL_xname NULL_dname 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 5 * Number of Reflections = 3235 * Missing value set to NaN in input mtz file * Column Labels : H K L FUNI SIGFUNI * Column Types : H H H F Q * Associated datasets : 0 0 0 0 0 * Cell Dimensions : (obsolete - use crystal cells) 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 * Resolution Range : 0.00074 0.18900 ( 36.786 - 2.300 A ) * Sort Order : 1 2 3 0 0 * Space group = P212121 (number 19) ***** All Reflections binned into 20 segments *** labelled 0 through to 19 ***** HEADER INFORMATION FROM OUTPUT MTZ FILE Logical Name: HKLOUT Filename: /tmp/mdw/uniq225034.mtz * Title: * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 0 NULL_pname NULL_xname NULL_dname 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 6 * Number of Reflections = 3235 * Missing value set to NaN in input mtz file * Column Labels : H K L FUNI SIGFUNI FreeR_flag * Column Types : H H H F Q I * Associated datasets : 0 0 0 0 0 0 * Cell Dimensions : (obsolete - use crystal cells) 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 * Resolution Range : 0.00074 0.18900 ( 36.791 - 2.300 A ) * Sort Order : 1 2 3 0 0 * Space group = P212121 (number 19) Number of reflections: 3235 Number for flagged reflection for each bin: Reflection flag =: Number: 0 141 0 1 155 0 2 186 0 3 145 0 4 144 0 5 161 0 6 172 0 7 173 0 8 153 0 9 167 0 10 157 0 11 168 0 12 164 0 13 140 0 14 161 0 15 172 0 16 175 0 17 162 0 18 178 0 19 161 0 FREERFLAG: Normal termination Times: User: 0.3s System: 0.0s Elapsed: 0:00 ############################################################### ############################################################### ############################################################### ### CCP4 4.2: CAD ########## ############################################################### User: mdw Run date: 28/ 2/2003 Run time: 16:19:31 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. Comment line--- Data line--- LABI FILE 1 ALLIN Data line--- LABI FILE 2 E1=FreeR_flag Data line--- XNAME FILE 2 E1=NATIVE Data line--- DNAME FILE 2 E1=NATIVE Data line--- END No CTYP lines input for file: 1 No CTYP lines input for file: 2 Indices output even if all data items flagged "missing" Warning, NOT all LABOUT data lines given Warning, NOT all LABOUT data lines given HEADER INFORMATION FROM INPUT MTZ FILE Logical Name: HKLIN1 Filename: toxd_nan.mtz * Title: Dendrotoxin from green mamba (1dtx) - Tadeusz Skarzynski 1992. * Number of Datasets = 4 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 TOXD NATIVE NATIVE 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 2 TOXD DERIV_AU DERIV_AU 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 3 TOXD DERIV_MM DERIV_MM 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 4 TOXD DERIV_I DERIV_I 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 13 * Number of Reflections = 3217 * Missing value set to NaN in input mtz file * Column Labels : H K L FTOXD3 SIGFTOXD3 ANAU20 SIGANAU20 FAU20 SIGFAU20 FMM11 SIGFMM11 FI100 SIGFI100 * Column Types : H H H F Q D Q F Q F Q F Q * Associated datasets : 1 1 1 1 1 2 2 2 2 3 3 4 4 * Cell Dimensions : (obsolete - use crystal cells) 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 * Resolution Range : 0.00074 0.18900 ( 36.786 - 2.300 A ) * Sort Order : 1 2 3 0 0 * Space group = P212121 (number 19) Original indices for reflection hkl with symmetry number ISYM Bijvoet positive ISYM ISYM ISYM ISYM ISYM 1 +h,+k,+l 3 -h,-k,+l 5 -h,+k,-l 7 +h,-k,-l Bijvoet negative ISYM ISYM ISYM ISYM ISYM 2 -h,-k,-l 4 +h,+k,-l 6 +h,-k,+l 8 -h,+k,+l Chosen Asymmetric unit of reciprocal space: [mmm] hkl:h>=0, k>=0, l>=0 ** "Missing" flag set in HKLIN1 to Nan: ** "Missing" entries LISTED as -999.000 Data line--- LABIN E1=FTOXD3 E2=SIGFTOXD3 E3=ANAU20 E4=SIGANAU20 E5=FAU20 E6=SIGFAU20 E7=FMM11 E8=SIGFMM11 E9=FI100 E10=SIGFI100 After Processing File_Number: 1 Number of columns so far : 13 Accummulated Out_Put_MTZ_labels are: E11=FTOXD3 E21=SIGFTOXD3 E31=ANAU20 E41=SIGANAU20 E51=FAU20 E61=SIGFAU20 E71=FMM11 E81=SIGFMM11 E91=FI100 E101=SIGFI100 MTZOUT_LABELS are H K L S and - FTOXD3 SIGFTOXD3 ANAU20 SIGANAU20 FAU20 SIGFAU20 FMM11 SIGFMM11 FI100 SIGFI100 HEADER INFORMATION FROM INPUT MTZ FILE Logical Name: HKLIN2 Filename: /tmp/mdw/uniq225034.mtz * Title: * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 0 NULL_pname NULL_xname NULL_dname 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 6 * Number of Reflections = 3235 * Missing value set to NaN in input mtz file * Column Labels : H K L FUNI SIGFUNI FreeR_flag * Column Types : H H H F Q I * Associated datasets : 0 0 0 0 0 0 * Cell Dimensions : (obsolete - use crystal cells) 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 * Resolution Range : 0.00074 0.18900 ( 36.786 - 2.300 A ) * Sort Order : 1 2 3 0 0 * Space group = P212121 (number 19) Data line--- LABIN E1=FreeR_flag After Processing File_Number: 2 Number of columns so far : 14 Accummulated Out_Put_MTZ_labels are: E11=FTOXD3 E21=SIGFTOXD3 E31=ANAU20 E41=SIGANAU20 E51=FAU20 E61=SIGFAU20 E71=FMM11 E81=SIGFMM11 E91=FI100 E101=SIGFI100 E12=FreeR_flag MTZOUT_LABELS are H K L S and - FTOXD3 SIGFTOXD3 ANAU20 SIGANAU20 FAU20 SIGFAU20 FMM11 SIGFMM11 FI100 SIGFI100 FreeR_flag 3 sort keys, in columns 1 2 3 Data line--- LABIN E1=FTOXD3 E2=SIGFTOXD3 E3=ANAU20 E4=SIGANAU20 E5=FAU20 E6=SIGFAU20 E7=FMM11 E8=SIGFMM11 E9=FI100 E10=SIGFI100 HEADER INFORMATION FROM INPUT MTZ FILE Logical Name: HKLIN1 Filename: toxd_nan.mtz * Title: Dendrotoxin from green mamba (1dtx) - Tadeusz Skarzynski 1992. * Number of Datasets = 4 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 TOXD NATIVE NATIVE 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 2 TOXD DERIV_AU DERIV_AU 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 3 TOXD DERIV_MM DERIV_MM 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 4 TOXD DERIV_I DERIV_I 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 13 * Number of Reflections = 3217 * Missing value set to NaN in input mtz file * Column Labels : H K L FTOXD3 SIGFTOXD3 ANAU20 SIGANAU20 FAU20 SIGFAU20 FMM11 SIGFMM11 FI100 SIGFI100 * Column Types : H H H F Q D Q F Q F Q F Q * Associated datasets : 1 1 1 1 1 2 2 2 2 3 3 4 4 * Cell Dimensions : (obsolete - use crystal cells) 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 * Resolution Range : 0.00074 0.18900 ( 36.786 - 2.300 A ) * Sort Order : 1 2 3 0 0 * Space group = P212121 (number 19) Reading from HKLIN mtz file_Number = :1 This file written with MTZLIB Version Number : MTZ:V1.1 File HKLIN1 contains a total of 13 Columns and a total of 3217 Reflections Systematic absent reflection rejected 0 0 1 Systematic absent reflection rejected 0 0 3 Systematic absent reflection rejected 0 0 5 Systematic absent reflection rejected 0 0 7 Systematic absent reflection rejected 0 0 9 Systematic absent reflection rejected 0 3 0 Systematic absent reflection rejected 0 5 0 Systematic absent reflection rejected 0 7 0 Systematic absent reflection rejected 0 9 0 Systematic absent reflection rejected 0 11 0 Systematic absent reflection rejected 0 13 0 Systematic absent reflection rejected 0 15 0 Systematic absent reflection rejected 3 0 0 Systematic absent reflection rejected 5 0 0 Systematic absent reflection rejected 7 0 0 Systematic absent reflection rejected 9 0 0 Systematic absent reflection rejected 11 0 0 Systematic absent reflection rejected 13 0 0 Systematic absent reflection rejected 15 0 0 Systematic absent reflection rejected 17 0 0 Systematic absent reflection rejected 19 0 0 Systematic absent reflection rejected 21 0 0 Systematic absent reflection rejected 23 0 0 For file HKLIN1 Total Number of HKL read = 3217 Total Number of HKL systematic absent = 23 Total Number of HKL reject for resolution limits = 0 Total Number of HKL passed to sort for this file = 4001 Data line--- LABIN E1=FreeR_flag HEADER INFORMATION FROM INPUT MTZ FILE Logical Name: HKLIN2 Filename: /tmp/mdw/uniq225034.mtz * Title: * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 0 NULL_pname NULL_xname NULL_dname 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 6 * Number of Reflections = 3235 * Missing value set to NaN in input mtz file * Column Labels : H K L FUNI SIGFUNI FreeR_flag * Column Types : H H H F Q I * Associated datasets : 0 0 0 0 0 0 * Cell Dimensions : (obsolete - use crystal cells) 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 * Resolution Range : 0.00074 0.18900 ( 36.786 - 2.300 A ) * Sort Order : 1 2 3 0 0 * Space group = P212121 (number 19) Data line--- XNAME E1=NATIVE Data line--- DNAME E1=NATIVE Reading from HKLIN mtz file_Number = :2 This file written with MTZLIB Version Number : MTZ:V1.1 File HKLIN2 contains a total of 6 Columns and a total of 3235 Reflections For file HKLIN2 Total Number of HKL read = 3235 Total Number of HKL systematic absent = 0 Total Number of HKL reject for resolution limits = 0 Total Number of HKL passed to sort for this file = 4071 Total number read for all files = 6452 Total passed to sort for all files = 8072 Total number systematic absent = 23 Total number rejected outside resol= 0 Number of columns per file: File_Number = 1 Number_Columns_Selected = 10 File_Number = 2 Number_Columns_Selected = 1 In heap_sort Data line--- LABOUT E11=FTOXD3 E21=SIGFTOXD3 E31=ANAU20 E41=SIGANAU20 E51=FAU20 E61=SIGFAU20 E71=FMM11 E81=SIGFMM11 E91=FI100 E101=SIGFI100 E12=FreeR_flag HEADER INFORMATION FROM OUTPUT MTZ FILE Logical Name: HKLOUT Filename: /tmp/mdw/uniq325034.mtz * Title: Dendrotoxin from green mamba (1dtx) - Tadeusz Skarzynski 1992. * Number of Datasets = 4 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 TOXD NATIVE NATIVE 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 2 TOXD DERIV_AU DERIV_AU 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 3 TOXD DERIV_MM DERIV_MM 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 4 TOXD DERIV_I DERIV_I 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 14 * Number of Reflections = 3235 * Missing value set to NaN in input mtz file * Column Labels : H K L FTOXD3 SIGFTOXD3 FreeR_flag ANAU20 SIGANAU20 FAU20 SIGFAU20 FMM11 SIGFMM11 FI100 SIGFI100 * Column Types : H H H F Q I D Q F Q F Q F Q * Associated datasets : 1 1 1 1 1 1 2 2 2 2 3 3 4 4 * Cell Dimensions : (obsolete - use crystal cells) 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 * Resolution Range : 0.00074 0.18900 ( 36.791 - 2.300 A ) * Sort Order : 1 2 3 0 0 * Space group = P212121 (number 19) Total number from Sorting Routine = 8072 Final Total of Unique records to HKLOUT = 3235 Final Total of Missing records to HKLOUT = 0 CAD: *** Normal Termination of CAD *** Times: User: 2.8s System: 0.1s Elapsed: 0:03 ############################################################### ############################################################### ############################################################### ### CCP4 4.2: FREERFLAG ########## ############################################################### User: mdw Run date: 28/ 2/2003 Run time: 16:19:34 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. Data line--- COMPLETE FREE=FreeR_flag Input is not LABIN or LABOUT line !! Data line--- END HEADER INFORMATION FROM INPUT MTZ FILE Logical Name: HKLIN Filename: /tmp/mdw/uniq325034.mtz * Title: Dendrotoxin from green mamba (1dtx) - Tadeusz Skarzynski 1992. * Number of Datasets = 4 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 TOXD NATIVE NATIVE 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 2 TOXD DERIV_AU DERIV_AU 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 3 TOXD DERIV_MM DERIV_MM 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 4 TOXD DERIV_I DERIV_I 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 14 * Number of Reflections = 3235 * Missing value set to NaN in input mtz file * Column Labels : H K L FTOXD3 SIGFTOXD3 FreeR_flag ANAU20 SIGANAU20 FAU20 SIGFAU20 FMM11 SIGFMM11 FI100 SIGFI100 * Column Types : H H H F Q I D Q F Q F Q F Q * Associated datasets : 1 1 1 1 1 1 2 2 2 2 3 3 4 4 * Cell Dimensions : (obsolete - use crystal cells) 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 * Resolution Range : 0.00074 0.18900 ( 36.786 - 2.300 A ) * Sort Order : 1 2 3 0 0 * Space group = P212121 (number 19) ***** All Input Reflections expected to be binned into two segments ***** *** labelled 0 or -1 for one segment( test set), and 1 for all the others (work set) *** *** The work set will be renumbered 1 through 19 ** HEADER INFORMATION FROM OUTPUT MTZ FILE Logical Name: HKLOUT Filename: toxd.mtz * Title: Dendrotoxin from green mamba (1dtx) - Tadeusz Skarzynski 1992. * Number of Datasets = 4 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 TOXD NATIVE NATIVE 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 2 TOXD DERIV_AU DERIV_AU 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 3 TOXD DERIV_MM DERIV_MM 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 4 TOXD DERIV_I DERIV_I 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 14 * Number of Reflections = 3235 * Missing value set to NaN in input mtz file * Column Labels : H K L FTOXD3 SIGFTOXD3 FreeR_flag ANAU20 SIGANAU20 FAU20 SIGFAU20 FMM11 SIGFMM11 FI100 SIGFI100 * Column Types : H H H F Q I D Q F Q F Q F Q * Associated datasets : 1 1 1 1 1 1 2 2 2 2 3 3 4 4 * Cell Dimensions : (obsolete - use crystal cells) 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000 * Resolution Range : 0.00074 0.18900 ( 36.791 - 2.300 A ) * Sort Order : 1 2 3 0 0 * Space group = P212121 (number 19) Number of reflections: 3235 Number for flagged reflection for each bin: Reflection flag =: Number: 0 141 0 1 155 0 2 186 0 3 145 0 4 144 0 5 161 0 6 172 0 7 173 0 8 153 0 9 167 0 10 157 0 11 168 0 12 164 0 13 140 0 14 161 0 15 172 0 16 175 0 17 162 0 18 178 0 19 161 0 FREERFLAG: Normal termination Times: User: 0.4s System: 0.0s Elapsed: 0:01