Mon 24 Dec 07:29:32 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir Job ID is set to 1vqy-2.4-parrot-noncs X-ray data file /users/emra500/scratch/Dataset/noncsChltofom/1vqy-2.4-parrot-noncs.mtz Sequence file /users/emra500/scratch/Dataset/noncsChltofom/1vqy-2.4-parrot-noncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vqy-2.4-parrot-noncs Accepted label: fp=FP Accepted label: sigfp=SIGFP Accepted label: phibest=hltofom.Phi_fom.phi Accepted label: fom=hltofom.Phi_fom.fom mtz labels taken: FP SIGFP hltofom.Phi_fom.phi hltofom.Phi_fom.fom Parameter file /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vqy-2.4-parrot-noncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vqy-2.4-parrot-noncs ############### You are running ARP/wARP 8.0 ############### ============================================================ Please cite at least one of the publications below for the ARP/wARP application you are using: Lamzin VS, Wilson KS. (1993) Automated refinement of protein models. Acta Crystallogr D Biol Crystallogr. 49, 129-147 Morris RJ, Perrakis A. Lamzin VS. (2003) ARP/wARP and automatic interpretation of protein electron density maps. In Methods Enzymol. (Carter, C.W. & Sweet, R.M. eds.) 374, 229-244 Langer GG, Hazledine S, Wiegels T, Carolan C, Lamzin VS. (2013) Visual automated macromolecular model building. Acta Crystallogr D Biol Crystallogr. 69, 635-641 Use of Refmac is an essential part of model building with ARP/wARP. Please acknowledge the use of Refmac by citing the following publication: Murshudov GN, Skubak P, Lebedev AA, Pannu NS, Steiner RA, Nicholls RA, Winn MD, Long F, Vagin AA. (2011) REFMAC5 for the refinement of macromolecular crystal structures. Acta Crystallogr D Biol Crystallogr. 67, 355-367 ============================================================ Mon 24 Dec 07:29:36 GMT 2018 You are running ARP/wARP version 8.0 Entering warp_tracing.sh from COMMAND_LINE_SUBMISSION The working directory: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vqy-2.4-parrot-noncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vqy-2.4-parrot-noncs/arp_warp_classic.par ARP/wARP will run in subdirectory: temp_tracing Checking the estimated solvent content Computed solvent content is outside allowed range. Target number of residues/nucleotides is changed to 973 and 0 Target number of residues in the AU: 973 Target solvent content: 0.4624 Checking the provided sequence file Detected sequence length: 116 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 8 Adjusted target number of residues: 928 Adjusted target solvent content: 0.49 Input MTZ file: 1vqy-2.4-parrot-noncs.mtz.cad Column labels for model refinement: FP SIGFP Column labels to obtain initial map: FP hltofom.Phi_fom.phi hltofom.Phi_fom.fom Space group number: 19 Cell parameters: 68.026 110.931 129.804 90.000 90.000 90.000 Input sequence file: 1vqy-2.4-parrot-noncs.fasta_lf Building free atoms model in initial map for 7424 target number of atoms Had to go as low as 0.50 sigma, to complete atoms search. ARP/wARP will be iterated with REFMAC5 50 refinement / model update cycles will be run in total. Atoms will be removed below 1.0 sigma in 2mFoDFc map and added above 3.2 sigma in mFoDFc map. Refmac Refinement Parameters 3 REFMAC cycle(s) with 1.0 1.0 fractional shifts damping in each cycle. Conditional restraints will be used Weight for restraints is set to AUTO Solvent mask correction will be used Anisotropic scaling with no bulk solvent correction Model Building Parameters Main chain tracing will take place every 5 refinement / model update cycles. Side chain docking will be performed from autobuilding cycle number 1 NCS extension will be performed at every building cycle. NCS restraints will be applied at each refinement cycle. Loops will be built when appropriate and at the last cycle Resolution range: 29.074 2.400 Wilson plot Bfac: 16.49 38307 reflections ( 97.84 % complete ) and 0 restraints for refining 8180 atoms. Observations/parameters ratio is 1.17 ------------------------------------------------------ Starting model: R = 0.3281 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2405 (Rfree = 0.000) for 8180 atoms. Found 149 (166 requested) and removed 127 (83 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.02 2.05 NCS extension: 0 residues added, 8202 seeds are put forward Round 1: 465 peptides, 85 chains. Longest chain 14 peptides. Score 0.390 Round 2: 514 peptides, 72 chains. Longest chain 23 peptides. Score 0.546 Round 3: 601 peptides, 78 chains. Longest chain 32 peptides. Score 0.621 Round 4: 628 peptides, 67 chains. Longest chain 34 peptides. Score 0.701 Round 5: 646 peptides, 66 chains. Longest chain 32 peptides. Score 0.722 Taking the results from Round 5 Chains 73, Residues 580, Estimated correctness of the model 87.8 % 7 chains (148 residues) have been docked in sequence Building loops using Loopy2018 73 chains (580 residues) following loop building 7 chains (148 residues) in sequence following loop building ------------------------------------------------------ 38307 reflections ( 97.84 % complete ) and 12257 restraints for refining 6995 atoms. 9358 conditional restraints added. Observations/parameters ratio is 1.37 ------------------------------------------------------ Cycle 1: After refmac, R = 0.3038 (Rfree = 0.000) for 6995 atoms. Found 142 (142 requested) and removed 80 (71 requested) atoms. Cycle 2: After refmac, R = 0.2868 (Rfree = 0.000) for 7035 atoms. Found 81 (140 requested) and removed 71 (71 requested) atoms. Cycle 3: After refmac, R = 0.2760 (Rfree = 0.000) for 7028 atoms. Found 72 (137 requested) and removed 71 (71 requested) atoms. Cycle 4: After refmac, R = 0.2683 (Rfree = 0.000) for 7015 atoms. Found 65 (134 requested) and removed 56 (71 requested) atoms. Cycle 5: After refmac, R = 0.2589 (Rfree = 0.000) for 7018 atoms. Found 46 (132 requested) and removed 35 (71 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.05 2.08 NCS extension: 259 residues added (81 deleted due to clashes), 7308 seeds are put forward Round 1: 645 peptides, 54 chains. Longest chain 39 peptides. Score 0.768 Round 2: 684 peptides, 46 chains. Longest chain 40 peptides. Score 0.822 Round 3: 698 peptides, 41 chains. Longest chain 48 peptides. Score 0.844 Round 4: 698 peptides, 42 chains. Longest chain 68 peptides. Score 0.841 Round 5: 706 peptides, 43 chains. Longest chain 51 peptides. Score 0.843 Taking the results from Round 3 Chains 50, Residues 657, Estimated correctness of the model 95.8 % 15 chains (399 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 25 A and 32 A Built loop between residues 78 A and 85 A Built loop between residues 42 C and 47 C 46 chains (669 residues) following loop building 12 chains (415 residues) in sequence following loop building ------------------------------------------------------ 38307 reflections ( 97.84 % complete ) and 10056 restraints for refining 7255 atoms. 5710 conditional restraints added. Observations/parameters ratio is 1.32 ------------------------------------------------------ Cycle 6: After refmac, R = 0.3032 (Rfree = 0.000) for 7255 atoms. Found 132 (132 requested) and removed 94 (73 requested) atoms. Cycle 7: After refmac, R = 0.2846 (Rfree = 0.000) for 7272 atoms. Found 96 (130 requested) and removed 74 (74 requested) atoms. Cycle 8: After refmac, R = 0.2723 (Rfree = 0.000) for 7280 atoms. Found 66 (127 requested) and removed 75 (74 requested) atoms. Cycle 9: After refmac, R = 0.2647 (Rfree = 0.000) for 7258 atoms. Found 57 (124 requested) and removed 75 (74 requested) atoms. Cycle 10: After refmac, R = 0.2608 (Rfree = 0.000) for 7232 atoms. Found 44 (121 requested) and removed 58 (73 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.05 2.08 NCS extension: 216 residues added (130 deleted due to clashes), 7466 seeds are put forward Round 1: 673 peptides, 50 chains. Longest chain 43 peptides. Score 0.802 Round 2: 699 peptides, 40 chains. Longest chain 47 peptides. Score 0.848 Round 3: 697 peptides, 40 chains. Longest chain 43 peptides. Score 0.846 Round 4: 701 peptides, 35 chains. Longest chain 85 peptides. Score 0.862 Round 5: 713 peptides, 38 chains. Longest chain 53 peptides. Score 0.860 Taking the results from Round 4 Chains 39, Residues 666, Estimated correctness of the model 96.6 % 16 chains (477 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 36 A and 39 A Built loop between residues 53 A and 56 A Built loop between residues 43 C and 48 C Built loop between residues 79 B and 88 B 36 chains (680 residues) following loop building 12 chains (493 residues) in sequence following loop building ------------------------------------------------------ 38307 reflections ( 97.84 % complete ) and 9570 restraints for refining 7296 atoms. 4866 conditional restraints added. Observations/parameters ratio is 1.31 ------------------------------------------------------ Cycle 11: After refmac, R = 0.3004 (Rfree = 0.000) for 7296 atoms. Found 118 (118 requested) and removed 102 (74 requested) atoms. Cycle 12: After refmac, R = 0.2793 (Rfree = 0.000) for 7289 atoms. Found 97 (115 requested) and removed 75 (74 requested) atoms. Failed to save intermediate PDB Cycle 13: After refmac, R = 0.2707 (Rfree = 0.000) for 7294 atoms. Found 70 (112 requested) and removed 74 (74 requested) atoms. Cycle 14: After refmac, R = 0.2657 (Rfree = 0.000) for 7272 atoms. Found 54 (110 requested) and removed 74 (74 requested) atoms. Cycle 15: After refmac, R = 0.2648 (Rfree = 0.000) for 7241 atoms. Found 73 (106 requested) and removed 50 (73 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.03 2.06 NCS extension: 534 residues added (753 deleted due to clashes), 7818 seeds are put forward Round 1: 722 peptides, 33 chains. Longest chain 87 peptides. Score 0.877 Round 2: 738 peptides, 32 chains. Longest chain 66 peptides. Score 0.885 Round 3: 750 peptides, 24 chains. Longest chain 104 peptides. Score 0.907 Round 4: 750 peptides, 29 chains. Longest chain 72 peptides. Score 0.897 Round 5: 745 peptides, 28 chains. Longest chain 98 peptides. Score 0.897 Taking the results from Round 3 Chains 32, Residues 726, Estimated correctness of the model 98.4 % 14 chains (624 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 84 C and 91 C Built loop between residues 48 B and 52 B Built loop between residues 82 F and 90 F Built loop between residues 66 H and 71 H 26 chains (742 residues) following loop building 10 chains (644 residues) in sequence following loop building ------------------------------------------------------ 38307 reflections ( 97.84 % complete ) and 8442 restraints for refining 7513 atoms. 2802 conditional restraints added. Observations/parameters ratio is 1.27 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2854 (Rfree = 0.000) for 7513 atoms. Found 107 (107 requested) and removed 93 (76 requested) atoms. Cycle 17: After refmac, R = 0.2713 (Rfree = 0.000) for 7504 atoms. Found 87 (104 requested) and removed 78 (76 requested) atoms. Cycle 18: After refmac, R = 0.2649 (Rfree = 0.000) for 7506 atoms. Found 78 (101 requested) and removed 76 (76 requested) atoms. Cycle 19: After refmac, R = 0.2631 (Rfree = 0.000) for 7501 atoms. Found 85 (97 requested) and removed 76 (76 requested) atoms. Cycle 20: After refmac, R = 0.2582 (Rfree = 0.000) for 7495 atoms. Found 85 (95 requested) and removed 51 (76 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.03 2.06 NCS extension: 144 residues added (359 deleted due to clashes), 7686 seeds are put forward Round 1: 758 peptides, 24 chains. Longest chain 92 peptides. Score 0.910 Round 2: 765 peptides, 19 chains. Longest chain 105 peptides. Score 0.922 Round 3: 759 peptides, 26 chains. Longest chain 103 peptides. Score 0.906 Round 4: 756 peptides, 29 chains. Longest chain 88 peptides. Score 0.899 Round 5: 755 peptides, 27 chains. Longest chain 59 peptides. Score 0.903 Taking the results from Round 2 Chains 23, Residues 746, Estimated correctness of the model 98.8 % 12 chains (682 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 69 G and 72 G Built loop between residues 71 H and 78 H 21 chains (754 residues) following loop building 10 chains (690 residues) in sequence following loop building ------------------------------------------------------ 38307 reflections ( 97.84 % complete ) and 8468 restraints for refining 7664 atoms. 2527 conditional restraints added. Observations/parameters ratio is 1.25 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2746 (Rfree = 0.000) for 7664 atoms. Found 94 (94 requested) and removed 98 (78 requested) atoms. Cycle 22: After refmac, R = 0.2610 (Rfree = 0.000) for 7641 atoms. Found 82 (90 requested) and removed 79 (78 requested) atoms. Cycle 23: After refmac, R = 0.2546 (Rfree = 0.000) for 7635 atoms. Found 64 (87 requested) and removed 78 (77 requested) atoms. Cycle 24: After refmac, R = 0.2514 (Rfree = 0.000) for 7606 atoms. Found 70 (84 requested) and removed 49 (77 requested) atoms. Cycle 25: After refmac, R = 0.2479 (Rfree = 0.000) for 7614 atoms. Found 69 (81 requested) and removed 36 (77 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.04 2.07 NCS extension: 91 residues added (206 deleted due to clashes), 7742 seeds are put forward Round 1: 762 peptides, 23 chains. Longest chain 102 peptides. Score 0.913 Round 2: 772 peptides, 22 chains. Longest chain 103 peptides. Score 0.918 Round 3: 778 peptides, 26 chains. Longest chain 90 peptides. Score 0.912 Round 4: 764 peptides, 29 chains. Longest chain 89 peptides. Score 0.901 Round 5: 766 peptides, 29 chains. Longest chain 74 peptides. Score 0.902 Taking the results from Round 2 Chains 24, Residues 750, Estimated correctness of the model 98.7 % 16 chains (703 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 42 A and 46 A Built loop between residues 57 C and 60 C Built loop between residues 87 C and 90 C Built loop between residues 47 B and 50 B Built loop between residues 70 F and 78 F 18 chains (765 residues) following loop building 11 chains (719 residues) in sequence following loop building ------------------------------------------------------ 38307 reflections ( 97.84 % complete ) and 8224 restraints for refining 7715 atoms. 2114 conditional restraints added. Observations/parameters ratio is 1.24 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2663 (Rfree = 0.000) for 7715 atoms. Found 78 (78 requested) and removed 98 (78 requested) atoms. Cycle 27: After refmac, R = 0.2527 (Rfree = 0.000) for 7675 atoms. Found 78 (78 requested) and removed 79 (78 requested) atoms. Cycle 28: After refmac, R = 0.2458 (Rfree = 0.000) for 7658 atoms. Found 78 (78 requested) and removed 79 (78 requested) atoms. Cycle 29: After refmac, R = 0.2420 (Rfree = 0.000) for 7644 atoms. Found 77 (78 requested) and removed 54 (78 requested) atoms. Cycle 30: After refmac, R = 0.2388 (Rfree = 0.000) for 7655 atoms. Found 72 (78 requested) and removed 49 (78 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.04 2.07 NCS extension: 71 residues added (355 deleted due to clashes), 7751 seeds are put forward Round 1: 778 peptides, 24 chains. Longest chain 103 peptides. Score 0.916 Round 2: 785 peptides, 21 chains. Longest chain 103 peptides. Score 0.923 Round 3: 786 peptides, 22 chains. Longest chain 103 peptides. Score 0.922 Round 4: 782 peptides, 20 chains. Longest chain 107 peptides. Score 0.924 Round 5: 774 peptides, 29 chains. Longest chain 103 peptides. Score 0.905 Taking the results from Round 4 Chains 24, Residues 762, Estimated correctness of the model 98.9 % 15 chains (721 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 33 A and 37 A Built loop between residues 79 A and 82 A Built loop between residues 51 C and 55 C Built loop between residues 26 B and 29 B Built loop between residues 53 B and 56 B 19 chains (774 residues) following loop building 10 chains (733 residues) in sequence following loop building ------------------------------------------------------ 38307 reflections ( 97.84 % complete ) and 8050 restraints for refining 7655 atoms. 1854 conditional restraints added. Observations/parameters ratio is 1.25 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2630 (Rfree = 0.000) for 7655 atoms. Found 77 (77 requested) and removed 94 (77 requested) atoms. Cycle 32: After refmac, R = 0.2510 (Rfree = 0.000) for 7611 atoms. Found 77 (77 requested) and removed 77 (77 requested) atoms. Cycle 33: After refmac, R = 0.2439 (Rfree = 0.000) for 7604 atoms. Found 77 (77 requested) and removed 77 (77 requested) atoms. Failed to save intermediate PDB Cycle 34: After refmac, R = 0.2404 (Rfree = 0.000) for 7594 atoms. Found 77 (77 requested) and removed 48 (77 requested) atoms. Cycle 35: After refmac, R = 0.2381 (Rfree = 0.000) for 7609 atoms. Found 68 (77 requested) and removed 44 (77 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.03 2.06 NCS extension: 42 residues added (144 deleted due to clashes), 7681 seeds are put forward Round 1: 790 peptides, 18 chains. Longest chain 106 peptides. Score 0.930 Round 2: 797 peptides, 18 chains. Longest chain 104 peptides. Score 0.932 Round 3: 784 peptides, 25 chains. Longest chain 105 peptides. Score 0.916 Round 4: 786 peptides, 21 chains. Longest chain 104 peptides. Score 0.924 Round 5: 785 peptides, 28 chains. Longest chain 104 peptides. Score 0.910 Taking the results from Round 2 Chains 20, Residues 779, Estimated correctness of the model 99.1 % 15 chains (738 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 50 A and 53 A Built loop between residues 95 C and 98 C Built loop between residues 56 B and 59 B Built loop between residues 57 H and 60 H 16 chains (787 residues) following loop building 11 chains (746 residues) in sequence following loop building ------------------------------------------------------ 38307 reflections ( 97.84 % complete ) and 7903 restraints for refining 7679 atoms. 1549 conditional restraints added. Observations/parameters ratio is 1.25 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2563 (Rfree = 0.000) for 7679 atoms. Found 78 (78 requested) and removed 93 (78 requested) atoms. Cycle 37: After refmac, R = 0.2444 (Rfree = 0.000) for 7651 atoms. Found 78 (78 requested) and removed 78 (78 requested) atoms. Cycle 38: After refmac, R = 0.2375 (Rfree = 0.000) for 7643 atoms. Found 76 (77 requested) and removed 62 (77 requested) atoms. Cycle 39: After refmac, R = 0.2315 (Rfree = 0.000) for 7641 atoms. Found 77 (78 requested) and removed 45 (78 requested) atoms. Cycle 40: After refmac, R = 0.2306 (Rfree = 0.000) for 7659 atoms. Found 67 (78 requested) and removed 50 (78 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.04 2.07 NCS extension: 55 residues added (172 deleted due to clashes), 7731 seeds are put forward Round 1: 805 peptides, 20 chains. Longest chain 105 peptides. Score 0.930 Round 2: 803 peptides, 18 chains. Longest chain 105 peptides. Score 0.933 Round 3: 798 peptides, 26 chains. Longest chain 92 peptides. Score 0.918 Round 4: 805 peptides, 19 chains. Longest chain 105 peptides. Score 0.932 Round 5: 787 peptides, 24 chains. Longest chain 104 peptides. Score 0.918 Taking the results from Round 2 Chains 22, Residues 785, Estimated correctness of the model 99.1 % 14 chains (748 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 87 C and 90 C Built loop between residues 66 B and 73 B Built loop between residues 71 E and 74 E Built loop between residues 95 F and 98 F 17 chains (794 residues) following loop building 10 chains (760 residues) in sequence following loop building ------------------------------------------------------ 38307 reflections ( 97.84 % complete ) and 7813 restraints for refining 7707 atoms. 1407 conditional restraints added. Observations/parameters ratio is 1.24 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2472 (Rfree = 0.000) for 7707 atoms. Found 78 (78 requested) and removed 95 (78 requested) atoms. Cycle 42: After refmac, R = 0.2344 (Rfree = 0.000) for 7671 atoms. Found 78 (78 requested) and removed 78 (78 requested) atoms. Failed to save intermediate PDB Cycle 43: After refmac, R = 0.2270 (Rfree = 0.000) for 7654 atoms. Found 78 (78 requested) and removed 69 (78 requested) atoms. Cycle 44: After refmac, R = 0.2243 (Rfree = 0.000) for 7645 atoms. Found 78 (78 requested) and removed 51 (78 requested) atoms. Cycle 45: After refmac, R = 0.2229 (Rfree = 0.000) for 7652 atoms. Found 78 (78 requested) and removed 53 (78 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.04 2.07 NCS extension: 10 residues added (38 deleted due to clashes), 7691 seeds are put forward Round 1: 784 peptides, 24 chains. Longest chain 103 peptides. Score 0.918 Round 2: 797 peptides, 18 chains. Longest chain 103 peptides. Score 0.932 Round 3: 795 peptides, 21 chains. Longest chain 103 peptides. Score 0.926 Round 4: 788 peptides, 21 chains. Longest chain 103 peptides. Score 0.924 Round 5: 787 peptides, 29 chains. Longest chain 77 peptides. Score 0.909 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 21, Residues 779, Estimated correctness of the model 99.1 % 13 chains (734 residues) have been docked in sequence Sequence coverage is 94 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 95 C and 98 C Built loop between residues 57 B and 63 B 19 chains (786 residues) following loop building 11 chains (741 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 38307 reflections ( 97.84 % complete ) and 6313 restraints for refining 6205 atoms. Observations/parameters ratio is 1.54 ------------------------------------------------------ Cycle 46: After refmac, R = 0.3004 (Rfree = 0.000) for 6205 atoms. Found 55 (63 requested) and removed 0 (63 requested) atoms. Cycle 47: After refmac, R = 0.2847 (Rfree = 0.000) for 6205 atoms. Found 29 (63 requested) and removed 2 (63 requested) atoms. Cycle 48: After refmac, R = 0.2791 (Rfree = 0.000) for 6205 atoms. Found 9 (64 requested) and removed 4 (64 requested) atoms. Cycle 49: After refmac, R = 0.2764 (Rfree = 0.000) for 6205 atoms. TimeTaking 90.28