#CCP4I VERSION CCP4Interface 0.10.1 #CCP4I SCRIPT LOG patterson_scaleit #CCP4I DATE 29 Apr 1998 11:31:43 #CCP4I USER lizp #CCP4I PROJECT_JOB_ID 7 1########################################################## ########################################################## ########################################################## ### CCP PROGRAM SUITE: SCALEIT VERSION 3.4: 09/03/98## ########################################################## User: lizp Run date: 4/29/98 Run time:11:31:44 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--- LABIN FP= FP SIGFP= SIGFP FPH1= F_PT SIGFPH1= SF_PT FP= FP= FP FP= FP FPH= F_PT SF_PT Data line--- ANALYSE Comment line--- ## This script run with the command ########## Comment line--- # scaleit HKLIN /usr/in21/people/lizp/test/gere_pt6_cad.mtz Comment line--- ################################################ (Q)QOPEN allocated # 1 User: lizp Logical Name: HKLIN Status: READONLY Filename: /usr/in21/people/lizp/test/gere_pt6_cad.mtz HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1 * Title: COMBINING GerE with K2PtCl6-GerE TITLE.. * Number of Columns = 11 * Number of Reflections = 25479 * Missing value set to NaN in input mtz file * Column Labels : H K L F_PT SF_PT D_PT SD_PT FP SIGFP DANO SIGDANO * Column Types : H H H F Q D Q F Q D Q * Cell Dimensions : 108.02 59.74 69.65 90.00 97.77 90.00 * Resolution Range : 0.00448 0.23018 ( 14.940 - 2.084 A ) * Sort Order : 1 2 3 0 0 * Space group = C2 (number 5) * Input Program Labels : H K L FP SIGFP FPH1 SIGFPH1 DPH1 SIGDPH1 * Input File Labels : H K L F_PT SF_PT D_PT SD_PT FP SIGFP DANO SIGDANO * Lookup Table : the number indicates the input column no. * Array element n corresponds to the nth program label 1 2 3 8 9 4 5 0 0 Centric Zone 1 Reflections of Type h0l SPACE GROUP NUMBER 5 SPACE GROUP NAME C2 POINT GROUP NAME PG2 NUMBER OF SYMMETRY OPERATORS 4 NUMBER OF PRIMITIVE SYMMETRY OPERATORS 2 The anisotropic scale is applied to the derivative F as (derivative scale)* exp( - (B11*H**2 + B22*K**2 + B33*L**2 + 2*(B12*H*K + B13*H*L + B23*K*L) ) ) RMS isomorphous difference for derivative 1 is 85.70 Number of observations: 2551 ************************************************************************************************************************ APPLICATION OF SCALES AND ANALYSIS OF DIFFERENCES SCALE (F) B11 B22 B33 B12 B13 B23 Derivative 1 1.000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ---------------------------------------------------------- ---------------------------------------------------------- Isomorphous Differences Derivative title: FP= FP FPH= F_PT SF_PT Differences greater than 3.7410 * RMSDIF are unlikely, ie acceptable differences are less than 320.61 Maximum difference 334.00 Difference interval for Histogram 43 1 sort keys, in columns 8 ************************************************************************************************************************ Large differences (isomorphous & anomalous) H K L RES FP SIGP FPH1 SIGF1 -10 0 14 0.045 494 11 169 33 ========= -1 1 8 0.014 585 13 251 9 ========= 2551 records passed to sort 2306 acentric, 245 centric. Least squares line : Gradient - intercept SUMDEL Npoints Gradient should be 1 for 2 equivalent data sets Gradient should be >> 1 for derivative v native data sets $TEXT:reference: $$ Normal probability $$ Dave Smith and Lynne Howell ( J.Appl. Cryst 1992 25 81-86) $$ $TABLE: Normal probability Centric Analysis against 4(sin theta/lambda)**2 : $GRAPHS : Gradient and intercept v resolution (centric data; 0.9 prob cutoff):A:1,4,5,8,9: : Nref(all data; 0.9 prob cutoff) v resolution :N:1,3,7: $$ <4SSQ/LL> Resolution Total_Number_reflections Gradient_on_all_reflections(>1?) Intercept_on_all_reflections(=0?) Sum_of_diffs_on_all_reflections Number_reflections_prob.lt.0.9 Gradient_on_reflections_prob.lt.0.9(>1?) Intercept_on_reflections_prob.lt.0.9(=0?) Sum_of_diffs_on_reflections_prob.lt.0.9 $$ <4SSQ/LL> Resn NRef Gradient Intercept SUMDEL Nref2 Gradient2 Intercept2 SUMDEL2 $$ 0.006 13.2 7 5.458 -2.918 13.4 1 0.000 0.000 35.2 0.017 7.6 66 5.910 -3.592 78.1 33 5.731 -3.192 3.6 0.029 5.9 63 5.367 -3.195 12.0 41 5.587 -3.038 4.3 0.040 5.0 61 5.598 -3.239 12.0 45 5.769 -3.099 4.1 0.052 4.4 48 4.859 -2.654 58.7 35 5.562 -2.976 5.1 $$ Total 245 5.808 -3.361 126.9 155 5.730 -3.112 16.5 $TABLE: Normal probability Acentric Analysis against 4(sin theta/lambda)**2 : $GRAPHS : Gradient and intercept v resolution (acentric data; 0.9 prob cutoff):A:1,4,5,8,9: : Nref(all data; 0.9 prob cutoff) v resolution :N:1,3,7: $$ <4SSQ/LL> Resolution Total_Number_reflections Gradient_on_all_reflections(>1?) Intercept_on_all_reflections(=0?) Sum_of_diffs_on_all_reflections Number_reflections_prob.lt.0.9 Gradient_on_reflections_prob.lt.0.9(>1?) Intercept_on_reflections_prob.lt.0.9(=0?) Sum_of_diffs_on_reflections_prob.lt.0.9 $$ <4SSQ/LL> Resn NRef Gradient Intercept SUMDEL Nref2 Gradient2 Intercept2 SUMDEL2 $$ 0.006 13.2 26 3.830 -2.878 304.6 4 11.641 -8.083 38.2 0.017 7.6 388 6.275 -4.204 420.2 162 5.144 -3.485 6.4 0.029 5.9 572 5.944 -3.873 376.2 308 5.286 -3.515 9.9 0.040 5.0 690 5.559 -3.693 123.5 523 5.176 -3.489 17.8 0.052 4.4 630 5.342 -3.273 574.6 461 5.198 -3.439 17.3 $$ Total 2306 6.011 -3.836 1414.5 1458 5.264 -3.523 47.2 ------------------------------------------------------------------------------------------------------------------------ Scaling for derivative no. 1 Derivative title: FP= FP FPH= F_PT SF_PT Histogram showing distribution of differences Table shows the number of reflections in bins of difference, for each resolution shell Bins are headed by the difference corresponding to the mid-point of each bin Isomorphous Differences ----------------------- Derivative title: FP= FP FPH= F_PT SF_PT d -344 -301 -258 -215 -172 -129 -86 -43 0 43 86 129 172 215 258 301 344 13.18 0 0 0 2 3 5 3 7 5 1 1 0 2 2 2 0 0 7.61 0 0 0 0 8 18 48 59 90 76 62 50 29 5 5 3 1 5.90 0 0 0 0 1 11 29 84 169 163 108 49 15 5 1 0 0 4.98 0 0 0 0 0 0 9 52 203 219 160 75 26 4 3 0 0 4.39 0 0 0 0 0 0 0 28 113 190 148 97 65 26 6 4 1 3.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.40 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Total 0 0 0 2 12 34 89 230 580 649 479 271 137 42 17 7 2 $TABLE:Analysis against 4(sin theta/lambda)**2 FP= FP FPH= F_PT SF_PT : $GRAPHS : Kraut_sc and RMS(FP/FHP) v resolution :N:1,5,6 : : Rfac/Wted_R v resolution :N:1,7,9 : : and Max(diso) v resolution :N:1,10,11: : and Max(dano) v resolution :N:1,14,15:$$ <4SSQ/LL> Resolution Number_reflections Mean_FP_squared Kraut_scale Sqrt(Mean_FP_squared/Mean_FPH_squared) Rfactor Rfactor_I Rfactor_W Mean_Abs(Diso) Maximum_Diso Number_reflections_with_anomalous_differences Mean_Dano(=0?) Mean_Abs(Dano) Maximum_Dano Mean_Diso/0.5*Mean_Dano(Kemp) $$ <4SSQ/LL> Res NRef Sc_kraut SCALE RFAC RF_I Wted_R max(diso) N(ano) <|ano|> max(ano) Kemp $$ 0.006 13.2 33 74320. 1.176 0.921 0.445 0.801 0.240 108.9 272 0 0.0 0.0 0 0.0000 0.017 7.6 454 81763. 1.242 1.116 0.299 0.455 0.223 74.9 334 0 0.0 0.0 0 0.0000 0.029 5.9 635 26630. 1.529 1.258 0.386 0.592 0.182 55.0 244 0 0.0 0.0 0 0.0000 0.040 5.0 751 18969. 1.992 1.695 0.468 0.716 0.180 56.9 276 0 0.0 0.0 0 0.0000 0.052 4.4 678 29081. 2.386 2.108 0.539 0.792 0.246 80.8 325 0 0.0 0.0 0 0.0000 $$ THE TOTALS 2551. 35455. 1.621 1.309 0.419 0.604 0.201 66.6 334. 1 2.74091 + + + + + + + + + + 2.19273 + + + * + + + + + + + * 1.64454 + + + + + + + + * + + 1.09636 + * + + + * + + + + + + 0.548182 + + + + + + + + + + 0.000000E+00+0 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ . . . . . . . . . . . 0.000000E+00 . 0.460360E-01 . 0.920720E-01 . 0.138108 . 0.184144 . 0.230180 0.230180E-01 0.690540E-01 0.115090 0.161126 0.207162 $SUMMARY :Reference: $$ $$ :TEXT:reference: $$ SCALEIT: Normal termination of SCALEIT Times: User: 4.6s System: 0.5s Elapsed: 0:07 #CCP4I TERMINATION STATUS 1 #CCP4I TERMINATION TIME 29 Apr 1998 11:31:51 #CCP4I MESSAGE Task completed successfully