1############################################################### ############################################################### ############################################################### ### CCP4 4.2: MTZ2VARIOUS version 4.2 : 06/08/02## ############################################################### User: mgwt Run date: 24/ 6/03 Run time:14:02:54 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.Data line--- OUTPUT SHELX Data line--- labin FPH=FHG2 SIGFPH=SIGFHG2 FP=FNAT SIGFP=SIGFNAT Data line--- resolution 10.0 3.5 Data line--- exclude sigp 3.0 Exclude reflections if: FP less than 3.0 SIGFP FPH less than 0.0 SIGFPH Difference greater than 0.0 Data line--- exclude sigh 3.0 Exclude reflections if: FP less than 3.0 SIGFP FPH less than 3.0 SIGFPH Difference greater than 0.0 Data line--- exclude diff 272.07 Exclude reflections if: FP less than 3.0 SIGFP FPH less than 3.0 SIGFPH Difference greater than 272.1 Data line--- end FORMATTED UNKNOWN file opened on unit 22 Logical name: HKLOUT, Filename: /y/people/mgwt/TEST/rnase25_scaleit1HGDISO.hkl SHELX77 output to ASCII file assigned to HKLOUT File has h k l I sigmaI "ishelx-free" where "ishelx-free"= 1 or -1 - format(3i4,2f8.2,i4) If there is a FREE flag set those reflections will also have the word FREE at the end of the line; this allows them to be "grepped" out of the file easily. (Q)QOPEN: file opened on unit 1 Status: READONLY Logical Name: HKLIN Filename: /y/people/mgwt/TEST/rnase25_scaleit1.mtz HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1 * Title: Scaling RNAse SA Derivatives (mir tutorial step 1). * Number of Datasets = 4 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength: 1 RNASE / NATIVE 64.8970 78.3230 38.7920 90.0000 90.0000 90.0000 1.54200 2 RNASE / DERIV_HG 64.9000 78.3200 38.7900 90.0000 90.0000 90.0000 1.54200 3 RNASE / DERIV_PT 64.8500 78.5600 39.5100 90.0000 90.0000 90.0000 1.54200 4 RNASE / DERIV_I 65.0000 78.6600 38.8100 90.0000 90.0000 90.0000 1.54200 * Number of Columns = 18 * Number of Reflections = 7262 * Missing value set to NaN in input mtz file * Column Labels : H K L FNAT SIGFNAT FHG2 SIGFHG2 DANOHG2 SIGDANOHG2 FPTNCD25 SIGFPTNCD25 DANOPTNCD25 SIGDANOPTNCD25 FIOD25 SIGFIOD25 DANOIOD25 SIGDANOIOD25 FreeR_flag * Column Types : H H H F Q F Q D Q F Q D Q F Q D Q I * Associated datasets : 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 1 * Cell Dimensions : 64.8970 78.3230 38.7920 90.0000 90.0000 90.0000 * Resolution Range : 0.00040 0.16000 ( 50.000 - 2.500 A ) * Sort Order : 1 2 3 0 0 * Space group = P212121 (number 19) In PGDEFN: Nsym = 4 Number of primitive symmetry operators 4 Number of symmetry operators 4 The point group for these symmetry operators is PG222 Resorted symmetry( all primitives first) 1 1.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 1.000 Resorted symmetry( all primitives first) 2 -1.000 0.000 0.000 0.500 0.000 -1.000 0.000 0.000 0.000 0.000 1.000 0.500 0.000 0.000 0.000 1.000 Resorted symmetry( all primitives first) 3 1.000 0.000 0.000 0.500 0.000 -1.000 0.000 0.500 0.000 0.000 -1.000 0.000 0.000 0.000 0.000 1.000 Resorted symmetry( all primitives first) 4 -1.000 0.000 0.000 0.000 0.000 1.000 0.000 0.500 0.000 0.000 -1.000 0.500 0.000 0.000 0.000 1.000 **** ICENTR gives axis of centering ***** No centering (P spacegroups) **** Screw axes are: ***** 2 fold screw axis along A 2 fold screw axis along B 2 fold screw axis along C *** KLASS: a crystal class name used in MDF files *** ORTHORHOMBIC MMM (PG222) sgs 16 - 24 * Input Program Labels : H K L FP SIGFP FPH SIGFPH FC PHIC W FPART PHIPART PHIB FOM FREE DP SIGDP ISYM I(+) SIGI(+) I(-) SIGI(-) F(+) SIGF(+) F(-) SIGF(-) I SIGI HLA HLB HLC HLD FPART_BULK_S PHIPART_BULK_S DUM1 DUM2 DUM3 DUM4 DUM5 DUM6 DUM7 DUM8 DUM9 DUM10 IDUM1 IDUM2 IDUM3 IDUM4 IDUM5 IDUM6 IDUM7 IDUM8 IDUM9 IDUM10 * Input File Labels : H K L FNAT SIGFNAT FHG2 SIGFHG2 DANOHG2 SIGDANOHG2 FPTNCD25 SIGFPTNCD25 DANOPTNCD25 SIGDANOPTNCD25 FIOD25 SIGFIOD25 DANOIOD25 SIGDANOIOD25 FreeR_flag * Lookup Table : the number indicates the input column no. * Array element n corresponds to the nth program label 1 2 3 4 5 6 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 *** You are inputting Fs . SHELX format requires Is. *** The Fs will be squared and scaled by: 0.0453 $TEXT:Warning: $$ comment $$ WARNING: Fs will be converted to Is for output in SHELX format $$ 7 16 5 0. 0. 0. 0. 0. 0. 7 16 5 0 0 0 1 0 0 0o 10 9 4 0. 0. 0. 0. 0. 0. 10 9 4 0 0 0 1 0 0 0o END OF INPUT Number of reflections output = 2319 Number in Working Set (indep) = 2319 Number in Free Set (indep) = 0 Number Missing (indep) = 0 Number in Excluded Set (indep) = 0 Number in Working Set (total) = 2319 Number in Free Set (total) = 0 Number Missing (total) = 0 Number in Excluded Set (total) = 0 Number rejected by EXCLUDE k/w = 240 No. of reflections a) altogether b) to output c) independent by resolution bins 0.01000 - 0.01143 15 0 0 0.01143 - 0.01287 20 0 0 0.01287 - 0.01430 19 0 0 0.01430 - 0.01573 20 0 0 0.01573 - 0.01716 26 0 0 0.01716 - 0.01860 28 0 0 0.01860 - 0.02003 26 16 16 0.02003 - 0.02146 30 29 29 0.02146 - 0.02289 31 30 30 0.02289 - 0.02433 33 32 32 0.02433 - 0.02576 27 25 25 0.02576 - 0.02719 42 41 41 0.02719 - 0.02862 36 34 34 0.02862 - 0.03006 41 38 38 0.03006 - 0.03149 28 25 25 0.03149 - 0.03292 40 39 39 0.03292 - 0.03436 45 42 42 0.03436 - 0.03579 46 45 45 0.03579 - 0.03722 40 38 38 0.03722 - 0.03865 37 36 36 0.03865 - 0.04009 49 45 45 0.04009 - 0.04152 41 39 39 0.04152 - 0.04295 44 42 42 0.04295 - 0.04438 55 50 50 0.04438 - 0.04582 50 50 50 0.04582 - 0.04725 45 44 44 0.04725 - 0.04868 49 47 47 0.04868 - 0.05011 51 47 47 0.05011 - 0.05155 44 39 39 0.05155 - 0.05298 59 51 51 0.05298 - 0.05441 51 42 42 0.05441 - 0.05584 56 48 48 0.05584 - 0.05728 55 49 49 0.05728 - 0.05871 57 51 51 0.05871 - 0.06014 47 39 39 0.06014 - 0.06158 53 47 47 0.06158 - 0.06301 65 54 54 0.06301 - 0.06444 52 44 44 0.06444 - 0.06587 61 50 50 0.06587 - 0.06731 60 53 53 0.06731 - 0.06874 63 58 58 0.06874 - 0.07017 56 49 49 0.07017 - 0.07160 65 59 59 0.07160 - 0.07304 53 46 46 0.07304 - 0.07447 64 57 57 0.07447 - 0.07590 58 49 49 0.07590 - 0.07733 71 61 61 0.07733 - 0.07877 64 54 54 0.07877 - 0.08020 65 60 60 0.08020 - 0.08163 73 62 62 MTZ2VARIOUS: Normal termination Times: User: 0.1s System: 0.0s Elapsed: 0:00