Mon 24 Dec 00:54:01 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir Job ID is set to 2ich-2.0-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2ich-2.0-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2ich-2.0-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2ich-2.0-parrot-mrncs 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/mrncs/ArpWArp/wArpResults/WorkingDir/2ich-2.0-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2ich-2.0-parrot-mrncs ############### 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 00:54:06 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/mrncs/ArpWArp/wArpResults/WorkingDir/2ich-2.0-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2ich-2.0-parrot-mrncs/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 706 and 0 Target number of residues in the AU: 706 Target solvent content: 0.4810 Checking the provided sequence file Detected sequence length: 335 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 670 Adjusted target solvent content: 0.51 Input MTZ file: 2ich-2.0-parrot-mrncs.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: 63.275 95.573 121.745 90.000 90.000 90.000 Input sequence file: 2ich-2.0-parrot-mrncs.fasta_lf Building free atoms model in initial map for 5360 target number of atoms Had to go as low as 0.45 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 1 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: 29.160 2.000 Wilson plot Bfac: 19.68 50384 reflections ( 99.43 % complete ) and 0 restraints for refining 5958 atoms. Observations/parameters ratio is 2.11 ------------------------------------------------------ Starting model: R = 0.3320 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2813 (Rfree = 0.000) for 5958 atoms. Found 204 (204 requested) and removed 110 (102 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.03 2.00 NCS extension: 0 residues added, 6052 seeds are put forward Round 1: 511 peptides, 41 chains. Longest chain 38 peptides. Score 0.791 Round 2: 560 peptides, 28 chains. Longest chain 71 peptides. Score 0.876 Round 3: 588 peptides, 23 chains. Longest chain 70 peptides. Score 0.904 Round 4: 598 peptides, 17 chains. Longest chain 88 peptides. Score 0.923 Round 5: 603 peptides, 14 chains. Longest chain 144 peptides. Score 0.932 Taking the results from Round 5 Chains 17, Residues 589, Estimated correctness of the model 99.5 % 11 chains (561 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 104 A and 107 A Built loop between residues 238 A and 245 A Built loop between residues 103 B and 107 B Built loop between residues 155 B and 160 B Built loop between residues 302 B and 305 B Built loop between residues 310 B and 319 B 9 chains (611 residues) following loop building 5 chains (586 residues) in sequence following loop building ------------------------------------------------------ 50384 reflections ( 99.43 % complete ) and 5773 restraints for refining 5550 atoms. 844 conditional restraints added. Observations/parameters ratio is 2.27 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2940 (Rfree = 0.000) for 5550 atoms. Found 186 (190 requested) and removed 106 (95 requested) atoms. Cycle 2: After refmac, R = 0.2628 (Rfree = 0.000) for 5614 atoms. Found 163 (188 requested) and removed 42 (96 requested) atoms. Cycle 3: After refmac, R = 0.2446 (Rfree = 0.000) for 5709 atoms. Found 123 (192 requested) and removed 46 (98 requested) atoms. Cycle 4: After refmac, R = 0.2314 (Rfree = 0.000) for 5756 atoms. Found 128 (194 requested) and removed 37 (99 requested) atoms. Cycle 5: After refmac, R = 0.2218 (Rfree = 0.000) for 5828 atoms. Found 100 (196 requested) and removed 47 (100 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 1.95 1.92 NCS extension: 18 residues added (260 deleted due to clashes), 5900 seeds are put forward Round 1: 616 peptides, 13 chains. Longest chain 151 peptides. Score 0.938 Round 2: 619 peptides, 13 chains. Longest chain 144 peptides. Score 0.939 Round 3: 619 peptides, 12 chains. Longest chain 151 peptides. Score 0.941 Round 4: 612 peptides, 17 chains. Longest chain 114 peptides. Score 0.928 Round 5: 611 peptides, 17 chains. Longest chain 151 peptides. Score 0.928 Taking the results from Round 3 Chains 12, Residues 607, Estimated correctness of the model 99.6 % 10 chains (594 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 13 A and 16 A Built loop between residues 177 A and 181 A Built loop between residues 31 B and 34 B Built loop between residues 93 B and 102 B Built loop between residues 177 B and 181 B Built loop between residues 291 B and 294 B 5 chains (623 residues) following loop building 4 chains (614 residues) in sequence following loop building ------------------------------------------------------ 50384 reflections ( 99.43 % complete ) and 5705 restraints for refining 5735 atoms. 628 conditional restraints added. Observations/parameters ratio is 2.20 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2287 (Rfree = 0.000) for 5735 atoms. Found 154 (192 requested) and removed 108 (98 requested) atoms. Cycle 7: After refmac, R = 0.2137 (Rfree = 0.000) for 5772 atoms. Found 138 (190 requested) and removed 44 (99 requested) atoms. Cycle 8: After refmac, R = 0.2048 (Rfree = 0.000) for 5862 atoms. Found 122 (192 requested) and removed 53 (100 requested) atoms. Cycle 9: After refmac, R = 0.1991 (Rfree = 0.000) for 5918 atoms. Found 115 (195 requested) and removed 58 (101 requested) atoms. Failed to save intermediate PDB Cycle 10: After refmac, R = 0.1955 (Rfree = 0.000) for 5968 atoms. Found 100 (192 requested) and removed 73 (102 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 1.93 1.90 NCS extension: 4 residues added (36 deleted due to clashes), 6003 seeds are put forward Round 1: 615 peptides, 14 chains. Longest chain 150 peptides. Score 0.936 Round 2: 621 peptides, 10 chains. Longest chain 151 peptides. Score 0.946 Round 3: 615 peptides, 16 chains. Longest chain 133 peptides. Score 0.931 Round 4: 621 peptides, 11 chains. Longest chain 176 peptides. Score 0.944 Round 5: 614 peptides, 14 chains. Longest chain 123 peptides. Score 0.935 Taking the results from Round 2 Chains 11, Residues 611, Estimated correctness of the model 99.7 % 9 chains (601 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 162 A and 165 A Built loop between residues 177 A and 181 A Built loop between residues 13 B and 16 B Built loop between residues 93 B and 96 B Built loop between residues 177 B and 181 B 6 chains (623 residues) following loop building 4 chains (613 residues) in sequence following loop building ------------------------------------------------------ 50384 reflections ( 99.43 % complete ) and 5703 restraints for refining 5834 atoms. 631 conditional restraints added. Observations/parameters ratio is 2.16 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2112 (Rfree = 0.000) for 5834 atoms. Found 173 (183 requested) and removed 90 (99 requested) atoms. Cycle 12: After refmac, R = 0.1999 (Rfree = 0.000) for 5906 atoms. Found 110 (182 requested) and removed 45 (101 requested) atoms. Cycle 13: After refmac, R = 0.1922 (Rfree = 0.000) for 5967 atoms. Found 122 (184 requested) and removed 60 (102 requested) atoms. Cycle 14: After refmac, R = 0.1896 (Rfree = 0.000) for 6019 atoms. Found 113 (185 requested) and removed 64 (103 requested) atoms. Cycle 15: After refmac, R = 0.1860 (Rfree = 0.000) for 6064 atoms. Found 115 (182 requested) and removed 66 (103 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.93 1.90 NCS extension: 281 residues added (22 deleted due to clashes), 6399 seeds are put forward Round 1: 616 peptides, 13 chains. Longest chain 149 peptides. Score 0.938 Round 2: 620 peptides, 11 chains. Longest chain 151 peptides. Score 0.944 Round 3: 619 peptides, 13 chains. Longest chain 191 peptides. Score 0.939 Round 4: 609 peptides, 18 chains. Longest chain 131 peptides. Score 0.925 Round 5: 619 peptides, 13 chains. Longest chain 188 peptides. Score 0.939 Taking the results from Round 2 Chains 13, Residues 609, Estimated correctness of the model 99.6 % 8 chains (577 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 162 A and 165 A Built loop between residues 179 A and 188 A Built loop between residues 177 B and 181 B 9 chains (617 residues) following loop building 5 chains (590 residues) in sequence following loop building ------------------------------------------------------ 50384 reflections ( 99.43 % complete ) and 5921 restraints for refining 5873 atoms. 961 conditional restraints added. Observations/parameters ratio is 2.14 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2056 (Rfree = 0.000) for 5873 atoms. Found 173 (173 requested) and removed 70 (100 requested) atoms. Cycle 17: After refmac, R = 0.1962 (Rfree = 0.000) for 5964 atoms. Found 103 (175 requested) and removed 51 (102 requested) atoms. Cycle 18: After refmac, R = 0.1900 (Rfree = 0.000) for 6013 atoms. Found 110 (177 requested) and removed 47 (103 requested) atoms. Cycle 19: After refmac, R = 0.1876 (Rfree = 0.000) for 6067 atoms. Found 96 (179 requested) and removed 72 (104 requested) atoms. Cycle 20: After refmac, R = 0.1866 (Rfree = 0.000) for 6084 atoms. Found 111 (175 requested) and removed 70 (104 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 1.93 1.90 NCS extension: 12 residues added (254 deleted due to clashes), 6142 seeds are put forward Round 1: 619 peptides, 12 chains. Longest chain 149 peptides. Score 0.941 Round 2: 618 peptides, 11 chains. Longest chain 153 peptides. Score 0.943 Round 3: 620 peptides, 12 chains. Longest chain 166 peptides. Score 0.942 Round 4: 615 peptides, 14 chains. Longest chain 149 peptides. Score 0.936 Round 5: 619 peptides, 15 chains. Longest chain 153 peptides. Score 0.935 Taking the results from Round 2 Chains 11, Residues 607, Estimated correctness of the model 99.6 % 9 chains (591 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 162 A and 165 A Built loop between residues 177 A and 182 A Built loop between residues 13 B and 16 B Built loop between residues 176 B and 179 B 7 chains (617 residues) following loop building 5 chains (601 residues) in sequence following loop building ------------------------------------------------------ 50384 reflections ( 99.43 % complete ) and 5938 restraints for refining 5923 atoms. 939 conditional restraints added. Observations/parameters ratio is 2.13 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2041 (Rfree = 0.000) for 5923 atoms. Found 166 (166 requested) and removed 84 (101 requested) atoms. Cycle 22: After refmac, R = 0.1947 (Rfree = 0.000) for 5995 atoms. Found 103 (164 requested) and removed 47 (102 requested) atoms. Cycle 23: After refmac, R = 0.1888 (Rfree = 0.000) for 6046 atoms. Found 109 (166 requested) and removed 61 (103 requested) atoms. Cycle 24: After refmac, R = 0.1861 (Rfree = 0.000) for 6089 atoms. Found 106 (162 requested) and removed 67 (104 requested) atoms. Cycle 25: After refmac, R = 0.1838 (Rfree = 0.000) for 6122 atoms. Found 91 (159 requested) and removed 72 (104 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.93 1.90 NCS extension: 11 residues added (275 deleted due to clashes), 6155 seeds are put forward Round 1: 617 peptides, 12 chains. Longest chain 150 peptides. Score 0.941 Round 2: 620 peptides, 10 chains. Longest chain 263 peptides. Score 0.946 Round 3: 615 peptides, 14 chains. Longest chain 191 peptides. Score 0.936 Round 4: 621 peptides, 10 chains. Longest chain 150 peptides. Score 0.946 Round 5: 619 peptides, 13 chains. Longest chain 177 peptides. Score 0.939 Taking the results from Round 4 Chains 11, Residues 611, Estimated correctness of the model 99.7 % 8 chains (589 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 31 A and 34 A Built loop between residues 177 A and 182 A Built loop between residues 302 A and 305 A Built loop between residues 175 B and 181 B 6 chains (621 residues) following loop building 4 chains (602 residues) in sequence following loop building ------------------------------------------------------ Failed to save intermediate PDB 50384 reflections ( 99.43 % complete ) and 5860 restraints for refining 5910 atoms. 836 conditional restraints added. Observations/parameters ratio is 2.13 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2022 (Rfree = 0.000) for 5910 atoms. Found 149 (149 requested) and removed 75 (101 requested) atoms. Cycle 27: After refmac, R = 0.1924 (Rfree = 0.000) for 5976 atoms. Found 120 (147 requested) and removed 38 (102 requested) atoms. Cycle 28: After refmac, R = 0.1870 (Rfree = 0.000) for 6056 atoms. Found 98 (149 requested) and removed 66 (103 requested) atoms. Cycle 29: After refmac, R = 0.1828 (Rfree = 0.000) for 6084 atoms. Found 108 (146 requested) and removed 57 (104 requested) atoms. Cycle 30: After refmac, R = 0.1822 (Rfree = 0.000) for 6129 atoms. Found 96 (143 requested) and removed 88 (105 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 1.93 1.90 NCS extension: 13 residues added (279 deleted due to clashes), 6153 seeds are put forward Round 1: 617 peptides, 14 chains. Longest chain 150 peptides. Score 0.936 Round 2: 623 peptides, 10 chains. Longest chain 153 peptides. Score 0.946 Round 3: 615 peptides, 15 chains. Longest chain 133 peptides. Score 0.934 Round 4: 618 peptides, 15 chains. Longest chain 143 peptides. Score 0.934 Round 5: 618 peptides, 15 chains. Longest chain 165 peptides. Score 0.934 Taking the results from Round 2 Chains 11, Residues 613, Estimated correctness of the model 99.7 % 8 chains (597 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 177 A and 188 A Built loop between residues 13 B and 16 B Built loop between residues 93 B and 96 B Built loop between residues 176 B and 179 B 6 chains (624 residues) following loop building 4 chains (613 residues) in sequence following loop building ------------------------------------------------------ 50384 reflections ( 99.43 % complete ) and 5766 restraints for refining 5916 atoms. 692 conditional restraints added. Observations/parameters ratio is 2.13 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2028 (Rfree = 0.000) for 5916 atoms. Found 133 (133 requested) and removed 74 (101 requested) atoms. Cycle 32: After refmac, R = 0.1907 (Rfree = 0.000) for 5972 atoms. Found 128 (131 requested) and removed 39 (102 requested) atoms. Cycle 33: After refmac, R = 0.1864 (Rfree = 0.000) for 6055 atoms. Found 101 (132 requested) and removed 62 (103 requested) atoms. Cycle 34: After refmac, R = 0.1834 (Rfree = 0.000) for 6090 atoms. Found 120 (129 requested) and removed 67 (104 requested) atoms. Cycle 35: After refmac, R = 0.1817 (Rfree = 0.000) for 6136 atoms. Found 119 (126 requested) and removed 96 (105 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 1.93 1.90 NCS extension: 270 residues added (20 deleted due to clashes), 6431 seeds are put forward Round 1: 617 peptides, 14 chains. Longest chain 121 peptides. Score 0.936 Round 2: 621 peptides, 10 chains. Longest chain 153 peptides. Score 0.946 Round 3: 616 peptides, 13 chains. Longest chain 150 peptides. Score 0.938 Round 4: 622 peptides, 12 chains. Longest chain 151 peptides. Score 0.942 Round 5: 616 peptides, 16 chains. Longest chain 125 peptides. Score 0.932 Taking the results from Round 2 Chains 10, Residues 611, Estimated correctness of the model 99.7 % 8 chains (596 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 177 A and 188 A Built loop between residues 274 A and 277 A Built loop between residues 12 B and 16 B Built loop between residues 176 B and 179 B 5 chains (623 residues) following loop building 4 chains (613 residues) in sequence following loop building ------------------------------------------------------ 50384 reflections ( 99.43 % complete ) and 5785 restraints for refining 5943 atoms. 711 conditional restraints added. Observations/parameters ratio is 2.12 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2004 (Rfree = 0.000) for 5943 atoms. Found 118 (118 requested) and removed 80 (101 requested) atoms. Cycle 37: After refmac, R = 0.1904 (Rfree = 0.000) for 5977 atoms. Found 114 (114 requested) and removed 38 (102 requested) atoms. Cycle 38: After refmac, R = 0.1856 (Rfree = 0.000) for 6049 atoms. Found 107 (116 requested) and removed 46 (103 requested) atoms. Cycle 39: After refmac, R = 0.1824 (Rfree = 0.000) for 6104 atoms. Found 101 (117 requested) and removed 77 (104 requested) atoms. Cycle 40: After refmac, R = 0.1808 (Rfree = 0.000) for 6121 atoms. Found 107 (113 requested) and removed 67 (104 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 1.93 1.90 NCS extension: 283 residues added (18 deleted due to clashes), 6445 seeds are put forward Round 1: 618 peptides, 12 chains. Longest chain 150 peptides. Score 0.941 Round 2: 621 peptides, 10 chains. Longest chain 151 peptides. Score 0.946 Round 3: 616 peptides, 13 chains. Longest chain 140 peptides. Score 0.938 Round 4: 622 peptides, 10 chains. Longest chain 228 peptides. Score 0.946 Round 5: 616 peptides, 15 chains. Longest chain 140 peptides. Score 0.934 Taking the results from Round 4 Chains 12, Residues 612, Estimated correctness of the model 99.7 % 7 chains (559 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 177 A and 188 A Built loop between residues 12 B and 16 B 9 chains (620 residues) following loop building 5 chains (572 residues) in sequence following loop building ------------------------------------------------------ 50384 reflections ( 99.43 % complete ) and 6082 restraints for refining 5889 atoms. 1179 conditional restraints added. Observations/parameters ratio is 2.14 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2050 (Rfree = 0.000) for 5889 atoms. Found 105 (105 requested) and removed 89 (100 requested) atoms. Cycle 42: After refmac, R = 0.1941 (Rfree = 0.000) for 5898 atoms. Found 101 (101 requested) and removed 24 (101 requested) atoms. Cycle 43: After refmac, R = 0.1878 (Rfree = 0.000) for 5969 atoms. Found 102 (102 requested) and removed 30 (102 requested) atoms. Cycle 44: After refmac, R = 0.1847 (Rfree = 0.000) for 6037 atoms. Found 103 (103 requested) and removed 48 (103 requested) atoms. Cycle 45: After refmac, R = 0.1821 (Rfree = 0.000) for 6088 atoms. Found 102 (104 requested) and removed 66 (104 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 1.93 1.90 NCS extension: 0 residues added (6 deleted due to clashes), 6125 seeds are put forward Round 1: 616 peptides, 14 chains. Longest chain 140 peptides. Score 0.936 Round 2: 625 peptides, 7 chains. Longest chain 265 peptides. Score 0.953 Round 3: 614 peptides, 16 chains. Longest chain 142 peptides. Score 0.931 Round 4: 620 peptides, 11 chains. Longest chain 176 peptides. Score 0.944 Round 5: 619 peptides, 13 chains. Longest chain 150 peptides. Score 0.939 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 7, Residues 618, Estimated correctness of the model 99.7 % 6 chains (608 residues) have been docked in sequence Sequence coverage is 98 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 184 A and 188 A Built loop between residues 13 B and 16 B 5 chains (623 residues) following loop building 4 chains (613 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 50384 reflections ( 99.43 % complete ) and 5074 restraints for refining 4933 atoms. Observations/parameters ratio is 2.55 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2692 (Rfree = 0.000) for 4933 atoms. Found 84 (84 requested) and removed 0 (84 requested) atoms. Cycle 47: After refmac, R = 0.2547 (Rfree = 0.000) for 4933 atoms. Found 67 (85 requested) and removed 0 (85 requested) atoms. Cycle 48: After refmac, R = 0.2423 (Rfree = 0.000) for 4933 atoms. Found 48 (87 requested) and removed 2 (87 requested) atoms. Cycle 49: After refmac, R = 0.2335 (Rfree = 0.000) for 4933 atoms. TimeTaking 86.62