############################################################### ############################################################### ############################################################### ### CCP4 6.0: UNIQUE version 6.0 : 06/09/05## ############################################################### User: mpr Run date: 16/ 6/2006 Run time: 15:03:21 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 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 Data line--- RESOLUTION 2.550 Data line--- LABOUT F=FUNI SIGF=SIGFUNI Data line--- SYMMETRY 'P21' Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /sw/share/xtal/ccp4-6.0/lib/data/syminfo.lib Reciprocal space symmetry: Space group: "P 1 21 1" Point group: "PG2" Laue group: "2/m" Reference asymmetric unit: "k>=0 and (l>0 or (l=0 and h>=0))" (change of basis may be applied) Spacegroup 4 "P 1 21 1" Original indices for reflection hkl with symmetry number ISYM Bijvoet positive ISYM ISYM ISYM ISYM ISYM 1 +h,+k,+l 3 -h,+k,-l Bijvoet negative ISYM ISYM ISYM ISYM ISYM 2 -h,-k,-l 4 +h,-k,+l Maximum and minimum Bragg spacings 2.550 10000.000 Angstroms Limits on H,K,L.. -17 to 17 0 to 39 0 to 28 WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: /tmp/mpr/uniq6497.mtz * Title: * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 0 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: * Number of Columns = 5 * Number of Reflections = 20309 * 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 - refer to dataset cell dimensions above) 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 * Resolution Range : 0.00021 0.15379 ( 69.666 - 2.550 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 1 21 1' (number 4) 40600 reflections tested 20309 reflections within resolution limits written to output file UNIQUE: Normal Termination Times: User: 0.1s System: 0.0s Elapsed: 0:01
############################################################### ############################################################### ############################################################### ### CCP4 6.0: FREERFLAG version 6.0 : 06/09/05## ############################################################### User: mpr Run date: 16/ 6/2006 Run time: 15:03:22 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 0.1 Data line--- END OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: /tmp/mpr/uniq6497.mtz * Title: * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 0 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: * Number of Columns = 5 * Number of Reflections = 20309 * 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 - refer to dataset cell dimensions above) 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 * Resolution Range : 0.00021 0.15379 ( 69.673 - 2.550 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 1 21 1' (number 4) Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /sw/share/xtal/ccp4-6.0/lib/data/syminfo.lib ****** EPSILON ZONES - Reflection Classes and their multiplicity ****** EPSILON Zone 1 Reflections of type 0k0 Multiplicity 2 EPSILON Zone 2 Reflections of type hkl Multiplicity 1 ***** All Reflections binned into 10 segments *** labelled 0 through to 9 ***** WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: /tmp/mpr/uniq26497.mtz * Title: * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 0 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: * Number of Columns = 6 * Number of Reflections = 20309 * 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 - refer to dataset cell dimensions above) 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 * Resolution Range : 0.00021 0.15379 ( 69.673 - 2.550 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 1 21 1' (number 4) Number of reflections: 20309 Number for flagged reflection for each bin: Reflection flag =: Number: 0 2069 0 1 1988 0 2 2036 0 3 2057 0 4 2060 0 5 2023 0 6 2015 0 7 2004 0 8 2012 0 9 2045 0 FREERFLAG: Normal termination Times: User: 0.1s System: 0.0s Elapsed: 0:00
############################################################### ############################################################### ############################################################### ### CCP4 6.0: CAD version 6.0 : 18/11/05## ############################################################### User: mpr Run date: 16/ 6/2006 Run time: 15:03:22 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=mpr78_1 Data line--- DNAME FILE 2 E1=Unspecified 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 OPENED INPUT MTZ FILE Logical Name: HKLIN1 Filename: /tmp/junk_mpr78_p21_8_trunc.mtz * Title: mpr78_p21_8 dataset * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 Unspecified mpr78_1 Unspecified 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 0.97946 * Number of Columns = 18 * Number of Reflections = 20185 * Missing value set to NaN in input mtz file * Column Labels : H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) F_foo SIGF_foo DANO_foo SIGDANO_foo F(+) SIGF(+) F(-) SIGF(-) ISYM * Column Types : H H H J Q K M K M F Q D Q G L G L Y * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 * Resolution Range : 0.00021 0.15379 ( 69.673 - 2.550 A ) * Sort Order : 1 2 3 4 5 * Space group = 'P21' (number 4) Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /sw/share/xtal/ccp4-6.0/lib/data/syminfo.lib Reciprocal space symmetry: Space group: "P 1 21 1" Point group: "PG2" Laue group: "2/m" Reference asymmetric unit: "k>=0 and (l>0 or (l=0 and h>=0))" (change of basis may be applied) Spacegroup 4 "P 1 21 1" Original indices for reflection hkl with symmetry number ISYM Bijvoet positive ISYM ISYM ISYM ISYM ISYM 1 +h,+k,+l 3 -h,+k,-l Bijvoet negative ISYM ISYM ISYM ISYM ISYM 2 -h,-k,-l 4 +h,-k,+l Chosen Asymmetric unit of reciprocal space: [2/m] hkl:k>=0, l>=0 hk0:h>=0 ** "Missing" flag set in HKLIN1 to Nan: ** "Missing" entries LISTED as -999.000 Data line--- LABIN E1=IMEAN E2=SIGIMEAN E3=I(+) E4=SIGI(+) E5=I(-) E6=SIGI(-) E7=F_foo E8=SIGF_foo E9=DANO_foo E10=SIGDANO_foo E11=F(+) E12=SIGF(+) E13=F(-) E14=SIGF(-) E15=ISYM After Processing File_Number: 1 Number of columns so far : 18 Accummulated Out_Put_MTZ_labels are: E11=IMEAN E21=SIGIMEAN E31=I(+) E41=SIGI(+) E51=I(-) E61=SIGI(-) E71=F_foo E81=SIGF_foo E91=DANO_foo E101=SIGDANO_foo E111=F(+) E121=SIGF(+) E131=F(-) E141=SIGF(-) E151=ISYM MTZOUT_LABELS are H K L and - IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) F_foo SIGF_foo DANO_foo SIGDANO_foo F(+) SIGF(+) F(-) SIGF(-) ISYM OPENED INPUT MTZ FILE Logical Name: HKLIN2 Filename: /tmp/mpr/uniq26497.mtz * Title: * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 0 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: * Number of Columns = 6 * Number of Reflections = 20309 * 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 - refer to dataset cell dimensions above) 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 * Resolution Range : 0.00021 0.15379 ( 69.673 - 2.550 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 1 21 1' (number 4) Data line--- LABIN E1=FreeR_flag After Processing File_Number: 2 Number of columns so far : 19 Accummulated Out_Put_MTZ_labels are: E11=IMEAN E21=SIGIMEAN E31=I(+) E41=SIGI(+) E51=I(-) E61=SIGI(-) E71=F_foo E81=SIGF_foo E91=DANO_foo E101=SIGDANO_foo E111=F(+) E121=SIGF(+) E131=F(-) E141=SIGF(-) E151=ISYM E12=FreeR_flag MTZOUT_LABELS are H K L and - IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) F_foo SIGF_foo DANO_foo SIGDANO_foo F(+) SIGF(+) F(-) SIGF(-) ISYM FreeR_flag 3 sort keys, in columns 1 2 3 Data line--- LABIN E1=IMEAN E2=SIGIMEAN E3=I(+) E4=SIGI(+) E5=I(-) E6=SIGI(-) E7=F_foo E8=SIGF_foo E9=DANO_foo E10=SIGDANO_foo E11=F(+) E12=SIGF(+) E13=F(-) E14=SIGF(-) E15=ISYM OPENED INPUT MTZ FILE Logical Name: HKLIN1 Filename: /tmp/junk_mpr78_p21_8_trunc.mtz * Title: mpr78_p21_8 dataset * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 Unspecified mpr78_1 Unspecified 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 0.97946 * Number of Columns = 18 * Number of Reflections = 20185 * Missing value set to NaN in input mtz file * Column Labels : H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) F_foo SIGF_foo DANO_foo SIGDANO_foo F(+) SIGF(+) F(-) SIGF(-) ISYM * Column Types : H H H J Q K M K M F Q D Q G L G L Y * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 * Resolution Range : 0.00021 0.15379 ( 69.673 - 2.550 A ) * Sort Order : 1 2 3 4 5 * Space group = 'P21' (number 4) Column pairs- F+ F-: 14 16 Column pairs- F+ F-: 16 14 Column pairs - SIGs: 7 9 Column pairs - SIGs: 9 7 Column pairs - SIGs: 15 17 Column pairs - SIGs: 17 15 Column pairs - I+ I-: 6 8 Column pairs - I+ I-: 8 6 Reading from HKLIN mtz file_Number = :1 This file written with MTZLIB Version Number : MTZ:V1.1 File HKLIN1 contains a total of 18 Columns and a total of 20185 Reflections ****** EPSILON ZONES - Reflection Classes and their multiplicity ****** EPSILON Zone 1 Reflections of type 0k0 Multiplicity 2 EPSILON Zone 2 Reflections of type hkl Multiplicity 1 ****** CENTRIC ZONES ****** CENTRIC Zone 1 Reflections of type h0l For file HKLIN1 Total Number of HKL read = 20185 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 = 20919 Data line--- LABIN E1=FreeR_flag OPENED INPUT MTZ FILE Logical Name: HKLIN2 Filename: /tmp/mpr/uniq26497.mtz * Title: * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 0 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: * Number of Columns = 6 * Number of Reflections = 20309 * 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 - refer to dataset cell dimensions above) 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 * Resolution Range : 0.00021 0.15379 ( 69.673 - 2.550 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 1 21 1' (number 4) Data line--- XNAME E1=mpr78_1 Data line--- DNAME E1=Unspecified 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 20309 Reflections For file HKLIN2 Total Number of HKL read = 20309 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 = 21090 Total number read for all files = 40494 Total passed to sort for all files = 42009 Total number systematic absent = 0 Total number rejected outside resol= 0 Number of columns per file: File_Number = 1 Number_Columns_Selected = 15 File_Number = 2 Number_Columns_Selected = 1 Data line--- LABOUT E11=IMEAN E21=SIGIMEAN E31=I(+) E41=SIGI(+) E51=I(-) E61=SIGI(-) E71=F_foo E81=SIGF_foo E91=DANO_foo E101=SIGDANO_foo E111=F(+) E121=SIGF(+) E131=F(-) E141=SIGF(-) E151=ISYM E12=FreeR_flag WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: /tmp/mpr/uniq36497.mtz * Title: mpr78_p21_8 dataset * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 Unspecified mpr78_1 Unspecified 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 0.97946 * Number of Columns = 19 * Number of Reflections = 20309 * Missing value set to NaN in input mtz file * Column Labels : H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) F_foo SIGF_foo DANO_foo SIGDANO_foo F(+) SIGF(+) F(-) SIGF(-) ISYM FreeR_flag * Column Types : H H H J Q K M K M F Q D Q G L G L Y I * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 * Resolution Range : 0.00021 0.15379 ( 69.666 - 2.550 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P21' (number 4) Total number from Sorting Routine = 42009 Final Total of Unique records to HKLOUT = 20309 Final Total of Missing records to HKLOUT = 0 CAD: *** Normal Termination of CAD *** Times: User: 0.9s System: 0.1s Elapsed: 0:01
############################################################### ############################################################### ############################################################### ### CCP4 6.0: FREERFLAG version 6.0 : 06/09/05## ############################################################### User: mpr Run date: 16/ 6/2006 Run time: 15:03:23 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 Data line--- END OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: /tmp/mpr/uniq36497.mtz * Title: mpr78_p21_8 dataset * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 Unspecified mpr78_1 Unspecified 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 0.97946 * Number of Columns = 19 * Number of Reflections = 20309 * Missing value set to NaN in input mtz file * Column Labels : H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) F_foo SIGF_foo DANO_foo SIGDANO_foo F(+) SIGF(+) F(-) SIGF(-) ISYM FreeR_flag * Column Types : H H H J Q K M K M F Q D Q G L G L Y I * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 * Resolution Range : 0.00021 0.15379 ( 69.673 - 2.550 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P21' (number 4) Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: /sw/share/xtal/ccp4-6.0/lib/data/syminfo.lib ****** EPSILON ZONES - Reflection Classes and their multiplicity ****** EPSILON Zone 1 Reflections of type 0k0 Multiplicity 2 EPSILON Zone 2 Reflections of type hkl Multiplicity 1 ***** All Reflections binned into 10 segments *** labelled 0 through to 9 ***** WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: mpr78_p21_8_unique.mtz * Title: mpr78_p21_8 dataset * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 Unspecified mpr78_1 Unspecified 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 0.97946 * Number of Columns = 19 * Number of Reflections = 20309 * Missing value set to NaN in input mtz file * Column Labels : H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) F_foo SIGF_foo DANO_foo SIGDANO_foo F(+) SIGF(+) F(-) SIGF(-) ISYM FreeR_flag * Column Types : H H H J Q K M K M F Q D Q G L G L Y I * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 45.2896 100.0178 71.9303 90.0000 104.4158 90.0000 * Resolution Range : 0.00021 0.15379 ( 69.673 - 2.550 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P21' (number 4) Number of reflections: 20309 Number for flagged reflection for each bin: Reflection flag =: Number: 0 2069 0 1 1988 0 2 2036 0 3 2057 0 4 2060 0 5 2023 0 6 2015 0 7 2004 0 8 2012 0 9 2045 0 FREERFLAG: Normal termination Times: User: 0.3s System: 0.0s Elapsed: 0:01