############################################################### ############################################################### ############################################################### ### CCP4 6.5.001: MOLREP(ccp4) version 11.2.08 : ## ############################################################### User: jmht Run date: 31/ 1/2015 Run time: 12:09:45 Please reference: Collaborative Computational Project, Number 4. 2011. "Overview of the CCP4 suite and current developments". Acta Cryst. D67, 235-242. as well as any specific reference in the program write-up.$TEXT:Reference1: $$ comment $$ MOLREP: an automated program for molecular replacement A.Vagin,A.Teplyakov. J. Appl. Cryst. (1997) 30, 1022-1025. $$ $SUMMARY :Reference1: $$ MOLREP: $$ :TEXT:Reference1: $$ +-----------------------------------------+ | | | --- MOLREP --- | | /Vers 11.2.08; 09.12.2013/ | | | +-----------------------------------------+ OPENED INPUT MTZ FILE Logical Name: 1dtx.mtz Filename: 1dtx.mtz ----------------------------------- --- MTZ file :1dtx.mtz No Label type 1 H H 2 K H 3 L H 4 FreeR_flag I 5 FP F 6 SIGFP Q ----------------------------------- +===== Input keywords ============================+ | _FILE_T molrep_RFfile.dat | | _NMON 1 | | _SIM 1.0 | | _LABIN F=FP SIGF=SIGFP | | _FUN A | +=================================================+ Data line--- LABIN F=FP SIGF=SIGFP OPENED INPUT MTZ FILE Logical Name: 1dtx.mtz Filename: 1dtx.mtz Number of reflections : 3589 Time: 12h 9m 45s Full doc. in: molrep.doc Script file : molrep.btc Input MODEL_file :MODEL_UNMOD_loc0_ALL_c1_tl100_r2_reliable.pdb Input SF_file :molrep_mtz.cif INFO: card "CRYST1" is missing in PDB_file default space group "P 1" Default CELL: 100,100,100,90,90,90 -- Model -- INFO: model was corrected (keyword SURF="Y") model was shifted to the origin of coordinate system shift vector : 0.14 -0.54 -2.60 /fract/ : 0.002 -0.014 -0.112 Number of models (keyword NMR) : 3 ( 0) Number of atoms: 1152 Natom_inside : 383 INFO: expected number of models : 1 INFO: V_model: 54.5% (of asymm. part of u.c.) INFO: program will use NMON = 1 -- Structure Factors -- ------------- Fobs: resolution : 19.92 2.20 Completeness of Fobs : 0.968 B_overall of Fobs : 26.601 Optical resolution : 1.643 Boff for Opt. res. : 366.775 Resmax (from Opt.res): 2.29 Anisotropic distribution of Structure Factors: Ratio of Eigen values : 1.0000 0.8271 0.7929 ------------- Resolution will be used : 19.92 2.29 (according optical resolution) ------------- -- Filters -- ------------- Completeness of model, COMPL = V_model/(V_cell/Nsym) RESMIN ~ Rad_model Rad_model,COMPL : 12.932 0.545 Similarity of model : SIM --> BADD Sim,Badd : 1.000 -16.939 BADD + Boverall = 2*RES_BADD^2 Filters off,add (A) : 13.54 2.20 (RESMIN, RES_BADD) INFO: Filter off = Highpass filter (corresponds to keyword: RESMIN) INFO: Filter add = Lowpass filter (connected with keywords: SIM, BADD) ------------- Space group : P 21 21 21 No: 19 Sett: 1 Cell: 73.530 39.060 23.150 90.00 90.00 90.00 --- Rotation function --- --- anisothermal correction of Fobs --- Radius of gyration : 10.69 WARNING: Radius of integration > 17.36 Radius of integration : 17.36 Resolution : 19.92 2.29 --- rfcoef for model --- --- rfcoef for Fobs --- NCS (from Self rotation Function): 2 NCS_model (from Model Self rotation Function): 1 Program will use NCS_model =: 1 --- Peaks of Rotation Function --- +------------------------------------------+ | theta phi chi Rf/sigma | +------------------------------------------+ | 1 158.81 -72.80 123.90 4.94 | | 2 67.71 81.37 86.12 4.03 | | 3 93.64 128.88 55.47 4.02 | | 4 31.45 57.48 73.55 3.92 | | 5 135.44 -47.95 162.94 3.91 | | 6 26.61 41.22 130.24 3.89 | | 7 110.11 -170.86 73.86 3.76 | | 8 166.61 -133.18 177.29 3.76 | | 9 166.39 -132.74 174.95 3.75 | | 10 39.94 80.54 117.24 3.73 | | 11 123.51 167.74 116.00 3.73 | | 12 28.03 -127.82 51.61 3.71 | | 13 97.80 110.04 87.04 3.66 | | 14 135.76 -77.77 68.03 3.63 | | 15 74.06 83.24 89.67 3.60 | | 16 38.81 82.53 117.81 3.57 | | 17 142.02 -87.20 92.22 3.54 | | 18 33.30 147.42 176.14 3.54 | | 19 137.60 -49.21 166.87 3.52 | | 20 166.36 -180.00 130.51 3.49 | | 21 81.18 -161.53 46.01 3.47 | | 22 31.19 78.62 169.99 3.44 | | 23 91.89 -174.79 75.57 3.44 | | 24 166.55 174.68 131.00 3.41 | | 25 120.45 160.40 90.64 3.41 | | 26 130.62 -83.63 137.37 3.39 | | 27 120.74 158.46 89.01 3.39 | | 28 119.42 162.64 92.76 3.38 | | 29 140.89 -128.54 152.39 3.37 | | 30 7.80 16.16 179.79 3.36 | | 31 152.40 -142.91 139.31 3.31 | | 32 67.38 -151.99 30.80 3.28 | | 33 27.70 -114.85 53.28 3.27 | | 34 41.79 95.15 73.13 3.24 | | 35 166.59 167.07 131.07 3.24 | | 36 172.52 -172.67 179.97 3.22 | | 37 129.07 -164.55 109.52 3.22 | | 38 61.50 86.15 87.33 3.21 | | 39 65.28 69.63 90.00 3.18 | +------------------------------------------+ INFO: Relations between peaks see in molrep.doc ---RF peak similarity --- +------------------------------------------------------------------------+ 1 | 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 2 | . 9 . . . . . . . . . . . . 1 . . . . . . . . . . . . . . . . . . . . .| 3 | . . 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 4 | . . . 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 5 | . . . . 9 . . . . . 7 . . . . . . . 3 . . . . . . . . . . . . . . . . .| 6 | . . . . . 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 7 | . . . . . . 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 8 | . . . . . . . 9 7 . . . . . . . . . . . . . . . . . . . . . . . . . . .| 9 | . . . . . . . 7 9 . . . . . . . . . . . . . . . . . . . . . . . . . . .| 10 | . . . . . . . . . 9 . . . . . 7 . . . . . . . . . . . . . . . . . . . .| 11 | . . . . 7 . . . . . 9 . . . . . . . 1 . . . . . . . . . . . . . . . . .| 12 | . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . . . . 4 . 1 .| 13 | . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . . . . . . .| 14 | . . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . . . . . .| 15 | . 1 . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . . . . .| 16 | . . . . . . . . . 7 . . . . . 9 . . . . . . . . . . . . . . . . . . . .| 17 | . . . . . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . . .| 18 | . . . . . . . . . . . . . . . . . 9 . . . . . . . . . . . . . . . . . .| 19 | . . . . 3 . . . . . 1 . . . . . . . 9 . . . . . . . . . . . . . . . . .| 20 | . . . . . . . . . . . . . . . . . . . 9 . . . 8 . . . . . . . . 1 . 5 .| 21 | . . . . . . . . . . . . . . . . . . . . 9 . . . . . . . . . . . . . . .| 22 | . . . . . . . . . . . . . . . . . . . . . 9 . . . . . . . . . . . . . .| 23 | . . . . . . . . . . . . . . . . . . . . . . 9 . . . . . . . . . . . . .| 24 | . . . . . . . . . . . . . . . . . . . 8 . . . 9 . . . . . . . . 3 . 7 .| 25 | . . . . . . . . . . . . . . . . . . . . . . . . 9 . 7 6 . . . . . . . .| 26 | . . . . . . . . . . . . . . . . . . . . . . . . . 9 . . . . . . . . . .| 27 | . . . . . . . . . . . . . . . . . . . . . . . . 7 . 9 3 . . . . . . . .| 28 | . . . . . . . . . . . . . . . . . . . . . . . . 6 . 3 9 . . . . . . . .| 29 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . . . . . . .| 30 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . . . . . 8| 31 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . . . . .| 32 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . . . .| 33 | . . . . . . . . . . . 4 . . . . . . . 1 . . . 3 . . . . . . . . 9 . 5 .| 34 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 . .| 35 | . . . . . . . . . . . 1 . . . . . . . 5 . . . 7 . . . . . . . . 5 . 9 .| 36 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8 . . . . . 9| 37 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 38 | . 2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| 39 | . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .| +------------------------------------------------------------------------+ Time: 12h 9m 49s Elapsed: 0h 0m 4s --- Translation function --- Resolution : 19.92 2.29 NCS model : 1 Time_elapsed: 0h 0m 4s Remained: 0h 0m 28s RF TF TF/sig TFcntrst PFind PF PFmin wRfac Score Cntrst (for) 1 1 7.492 5.320 1.00 1.00 -2.73 0.607 0.3614 0.00 (0.3614) 2 2 3.756 2.199 0.99 1.00 -4.07 0.650 0.2700 0.00 (0.3614) 3 3 3.969 3.012 1.00 1.00 -2.44 0.646 0.2621 5.25 (0.3614) 4 1 4.837 2.910 1.00 1.00 -1.97 0.642 0.2862 4.23 (0.3614) 5 13 3.655 1.421 1.00 1.00 -2.77 0.636 0.2681 4.13 (0.3614) 6 14 3.958 1.676 1.00 1.00 -2.28 0.641 0.2550 4.26 (0.3614) 7 8 3.408 2.435 1.00 1.00 -0.34 0.654 0.2494 4.13 (0.3614) 8 6 2.426 1.084 1.00 1.00 -1.66 0.646 0.2395 3.91 (0.3614) 9 7 2.471 2.852 1.00 0.98 -1.70 0.642 0.2354 3.91 (0.3614) 10 3 3.323 1.437 1.00 1.00 -1.85 0.649 0.2645 4.02 (0.3614) 11 15 3.225 2.137 1.00 1.00 -1.02 0.640 0.2663 4.02 (0.3614) 12 15 3.373 1.532 1.00 1.00 -1.85 0.638 0.2620 4.10 (0.3614) 13 5 3.510 2.383 0.97 1.00 -3.77 0.632 0.2545 4.17 (0.3614) 14 9 3.842 1.761 0.98 1.00 -2.65 0.643 0.2383 4.17 (0.3614) 15 5 3.119 2.062 0.98 1.00 -4.32 0.640 0.2590 4.17 (0.3614) 16 11 2.992 1.863 1.00 1.00 -2.00 0.645 0.2701 4.15 (0.3614) 17 15 2.954 2.430 0.98 1.00 -3.54 0.645 0.2486 4.31 (0.3614) 18 1 4.767 2.873 0.99 1.00 -4.04 0.640 0.2742 4.15 (0.3614) 19 1 5.039 2.519 1.00 1.00 -3.25 0.638 0.2823 3.91 (0.3614) 20 1 4.403 1.541 1.00 1.00 -1.99 0.643 0.2636 4.06 (0.3614) 21 1 3.990 1.746 1.00 1.00 -0.72 0.649 0.2534 4.06 (0.3614) 22 15 2.783 1.858 1.00 1.00 -1.93 0.636 0.2632 3.94 (0.3614) 23 2 3.236 2.338 1.00 1.00 -0.89 0.643 0.2547 3.94 (0.3614) 24 13 3.332 2.132 1.00 1.00 -1.77 0.638 0.2700 3.92 (0.3614) 25 1 4.368 2.054 1.00 1.00 -0.47 0.642 0.2664 3.97 (0.3614) 26 4 3.905 1.908 1.00 1.00 -2.43 0.638 0.2551 3.97 (0.3614) 27 3 3.606 2.074 1.00 1.00 -0.39 0.647 0.2622 3.97 (0.3614) 28 8 3.306 0.975 1.00 1.00 -0.47 0.644 0.2555 3.97 (0.3614) 29 2 3.767 2.714 0.96 1.00 -3.55 0.644 0.2378 3.97 (0.3614) 30 10 2.842 1.098 1.00 1.00 -1.00 0.653 0.2447 3.97 (0.3614) 31 6 4.557 1.507 0.99 1.00 -3.35 0.643 0.2624 4.03 (0.3614) 32 11 3.405 1.735 1.00 1.00 -1.35 0.644 0.2514 4.03 (0.3614) 33 13 3.576 2.520 1.00 1.00 -1.85 0.641 0.2668 4.03 (0.3614) 34 2 3.682 1.891 1.00 1.00 -2.67 0.643 0.2667 4.19 (0.3614) 35 12 3.356 2.117 1.00 1.00 -1.63 0.632 0.2728 4.14 (0.3614) 36 14 2.784 1.234 1.00 1.00 -1.06 0.651 0.2479 4.14 (0.3614) 37 6 3.459 1.702 0.99 1.00 -3.53 0.643 0.2511 4.14 (0.3614) 38 8 3.358 3.240 1.00 1.00 -3.84 0.639 0.2711 4.11 (0.3614) 39 13 3.197 1.931 1.00 1.00 -2.80 0.628 0.2803 4.03 (0.3614) --- Summary (V0) --- +------------------------------------------------------------------------------+ | RF TF theta phi chi tx ty tz TF/sg wRfac Score | +------------------------------------------------------------------------------+ | 1 1 1 158.81 -72.80 123.90 0.108 0.323 0.045 7.49 0.607 0.36140| | 2 4 1 31.45 57.48 73.55 0.429 0.064 0.500 4.84 0.642 0.28620| | 3 19 1 137.60 -49.21 166.87 0.583 0.410 0.046 5.04 0.638 0.28232| | 4 39 13 65.28 69.63 90.00 0.056 0.305 0.388 3.20 0.628 0.28027| | 5 18 1 33.30 147.42 176.14 0.028 0.364 0.422 4.77 0.640 0.27416| | 6 35 12 166.59 167.07 131.07 0.126 0.015 0.342 3.36 0.632 0.27277| | 7 38 8 61.50 86.15 87.33 0.353 0.000 0.165 3.36 0.639 0.27114| | 8 16 11 38.81 82.53 117.81 0.390 0.363 0.084 2.99 0.645 0.27011| | 9 24 13 166.55 174.68 131.00 0.126 0.018 0.340 3.33 0.638 0.27004| | 10 2 2 67.71 81.37 86.12 0.060 0.054 0.000 3.76 0.650 0.27000| | 11 5 13 135.44 -47.95 162.94 0.082 0.423 0.041 3.66 0.636 0.26806| | 12 33 13 27.70 -114.85 53.28 0.400 0.184 0.423 3.58 0.641 0.26679| | 13 34 2 41.79 95.15 73.13 0.398 0.038 0.023 3.68 0.643 0.26666| | 14 25 1 120.45 160.40 90.64 0.126 0.022 0.128 4.37 0.642 0.26642| | 15 11 15 123.51 167.74 116.00 0.363 0.082 0.395 3.22 0.640 0.26632| | 16 10 3 39.94 80.54 117.24 0.391 0.259 0.082 3.32 0.649 0.26453| | 17 20 1 166.36 -180.00 130.51 0.125 0.167 0.320 4.40 0.643 0.26364| | 18 22 15 31.19 78.62 169.99 0.420 0.286 0.182 2.78 0.636 0.26325| | 19 31 6 152.40 -142.91 139.31 0.361 0.279 0.477 4.56 0.643 0.26241| | 20 27 3 120.74 158.46 89.01 0.225 0.174 0.036 3.61 0.647 0.26222| | 21 3 3 93.64 128.88 55.47 0.006 0.481 0.000 3.97 0.646 0.26215| | 22 12 15 28.03 -127.82 51.61 0.144 0.423 0.401 3.37 0.638 0.26195| | 23 15 5 74.06 83.24 89.67 0.104 0.315 0.318 3.12 0.640 0.25899| | 24 28 8 119.42 162.64 92.76 0.131 0.280 0.122 3.31 0.644 0.25553| | 25 26 4 130.62 -83.63 137.37 0.134 0.168 0.065 3.91 0.638 0.25505| | 26 6 14 26.61 41.22 130.24 0.074 0.375 0.336 3.96 0.641 0.25501| | 27 23 2 91.89 -174.79 75.57 0.000 0.363 0.289 3.24 0.643 0.25472| | 28 13 5 97.80 110.04 87.04 0.560 0.381 0.133 3.51 0.632 0.25453| | 29 21 1 81.18 -161.53 46.01 0.112 0.487 0.048 3.99 0.649 0.25339| | 30 32 11 67.38 -151.99 30.80 0.124 0.204 0.302 3.40 0.644 0.25142| | 31 37 6 129.07 -164.55 109.52 0.420 0.332 0.017 3.46 0.643 0.25112| | 32 7 8 110.11 -170.86 73.86 0.034 0.413 0.080 3.41 0.654 0.24937| | 33 17 15 142.02 -87.20 92.22 0.071 0.284 0.316 2.95 0.645 0.24861| | 34 36 14 172.52 -172.67 179.97 0.490 0.454 0.144 2.78 0.651 0.24794| | 35 30 10 7.80 16.16 179.79 0.389 0.451 0.445 2.84 0.653 0.24472| | 36 8 6 166.61 -133.18 177.29 0.369 0.377 0.151 2.43 0.646 0.23953| | 37 14 9 135.76 -77.77 68.03 0.035 0.424 0.120 3.84 0.643 0.23830| | 38 29 2 140.89 -128.54 152.39 0.397 0.009 0.334 3.77 0.644 0.23782| | 39 9 7 166.39 -132.74 174.95 0.218 0.368 0.176 2.47 0.642 0.23541| +------------------------------------------------------------------------------+ corrF = 0.4053 TF/sig = 7.49 Final CC = 0.4053 Packing_Coef = 1.0000 Contrast = 4.03 After stick correction: Move closer to origin I_sym_operator : 4 new position(frac): -0.108 -0.177 0.455 Nmon RF TF theta phi chi tx ty tz TF/sg wRfac Score 1 1 1 95.68 150.25 144.52 -0.108 -0.177 0.455 7.49 0.587 0.405 --- convert "molrep.crd" to "molrep.pdb" --- Time: 12h 10m 4s Elapsed: 0h 0m 19s MOLREP(ccp4): Normal termination Times: User: 16.4s System: 1.0s Elapsed: 0:19