Sun 23 Dec 22:22:46 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir Job ID is set to 2it9-1.9-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/2it9-1.9-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/2it9-1.9-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2it9-1.9-parrot-hancs 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/hancs/ArpWArp/wArpResults/WorkingDir/2it9-1.9-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2it9-1.9-parrot-hancs ############### 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 ============================================================ Sun 23 Dec 22:22:56 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/hancs/ArpWArp/wArpResults/WorkingDir/2it9-1.9-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2it9-1.9-parrot-hancs/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 556 and 0 Target number of residues in the AU: 556 Target solvent content: 0.4999 Checking the provided sequence file Detected sequence length: 127 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 4 Adjusted target number of residues: 508 Adjusted target solvent content: 0.54 Input MTZ file: 2it9-1.9-parrot-hancs.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: 59.723 81.014 124.347 90.000 90.000 90.000 Input sequence file: 2it9-1.9-parrot-hancs.fasta_lf Building free atoms model in initial map for 4064 target number of atoms Had to go as low as 0.65 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: 67.879 1.900 Wilson plot Bfac: 23.36 48134 reflections ( 99.64 % complete ) and 0 restraints for refining 4560 atoms. Observations/parameters ratio is 2.64 ------------------------------------------------------ Starting model: R = 0.3715 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.3165 (Rfree = 0.000) for 4560 atoms. Found 174 (180 requested) and removed 101 (90 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.12 2.01 NCS extension: 0 residues added, 4633 seeds are put forward Round 1: 332 peptides, 42 chains. Longest chain 25 peptides. Score 0.600 Round 2: 363 peptides, 31 chains. Longest chain 36 peptides. Score 0.738 Round 3: 390 peptides, 26 chains. Longest chain 39 peptides. Score 0.802 Round 4: 405 peptides, 26 chains. Longest chain 51 peptides. Score 0.818 Round 5: 407 peptides, 22 chains. Longest chain 51 peptides. Score 0.840 Taking the results from Round 5 Chains 25, Residues 385, Estimated correctness of the model 97.9 % 8 chains (238 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 71 B and 80 B Built loop between residues 94 B and 100 B 22 chains (392 residues) following loop building 6 chains (251 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 5751 restraints for refining 4196 atoms. 3148 conditional restraints added. Observations/parameters ratio is 2.87 ------------------------------------------------------ Cycle 1: After refmac, R = 0.3337 (Rfree = 0.000) for 4196 atoms. Found 166 (166 requested) and removed 95 (83 requested) atoms. Cycle 2: After refmac, R = 0.3027 (Rfree = 0.000) for 4255 atoms. Found 125 (166 requested) and removed 84 (84 requested) atoms. Cycle 3: After refmac, R = 0.2798 (Rfree = 0.000) for 4281 atoms. Found 115 (163 requested) and removed 61 (85 requested) atoms. Cycle 4: After refmac, R = 0.2645 (Rfree = 0.000) for 4317 atoms. Found 107 (161 requested) and removed 49 (85 requested) atoms. Cycle 5: After refmac, R = 0.2535 (Rfree = 0.000) for 4362 atoms. Found 93 (163 requested) and removed 34 (86 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.00 1.90 NCS extension: 25 residues added (39 deleted due to clashes), 4461 seeds are put forward Round 1: 426 peptides, 21 chains. Longest chain 64 peptides. Score 0.861 Round 2: 438 peptides, 20 chains. Longest chain 69 peptides. Score 0.874 Round 3: 438 peptides, 16 chains. Longest chain 69 peptides. Score 0.889 Round 4: 444 peptides, 20 chains. Longest chain 69 peptides. Score 0.878 Round 5: 450 peptides, 14 chains. Longest chain 98 peptides. Score 0.904 Taking the results from Round 5 Chains 22, Residues 436, Estimated correctness of the model 99.2 % 10 chains (362 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 19 B and 22 B Built loop between residues 95 B and 102 B 19 chains (439 residues) following loop building 8 chains (370 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 4893 restraints for refining 4367 atoms. 1537 conditional restraints added. Observations/parameters ratio is 2.76 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2512 (Rfree = 0.000) for 4367 atoms. Found 161 (163 requested) and removed 93 (86 requested) atoms. Cycle 7: After refmac, R = 0.2339 (Rfree = 0.000) for 4417 atoms. Found 117 (161 requested) and removed 62 (87 requested) atoms. Cycle 8: After refmac, R = 0.2193 (Rfree = 0.000) for 4466 atoms. Found 91 (159 requested) and removed 34 (88 requested) atoms. Cycle 9: After refmac, R = 0.2104 (Rfree = 0.000) for 4513 atoms. Found 98 (161 requested) and removed 48 (89 requested) atoms. Cycle 10: After refmac, R = 0.2034 (Rfree = 0.000) for 4558 atoms. Found 99 (162 requested) and removed 42 (90 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 1.99 1.89 NCS extension: 17 residues added (43 deleted due to clashes), 4637 seeds are put forward Round 1: 447 peptides, 16 chains. Longest chain 56 peptides. Score 0.895 Round 2: 450 peptides, 17 chains. Longest chain 72 peptides. Score 0.893 Round 3: 461 peptides, 14 chains. Longest chain 103 peptides. Score 0.910 Round 4: 457 peptides, 14 chains. Longest chain 73 peptides. Score 0.908 Round 5: 462 peptides, 14 chains. Longest chain 72 peptides. Score 0.910 Taking the results from Round 5 Chains 21, Residues 448, Estimated correctness of the model 99.3 % 12 chains (402 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 15 C and 20 C Built loop between residues 79 C and 82 C Built loop between residues 16 B and 18 B Built loop between residues 93 B and 99 B Built loop between residues 71 D and 76 D Built loop between residues 93 D and 97 D 12 chains (462 residues) following loop building 6 chains (421 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 4745 restraints for refining 4501 atoms. 1063 conditional restraints added. Observations/parameters ratio is 2.67 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2263 (Rfree = 0.000) for 4501 atoms. Found 139 (160 requested) and removed 93 (89 requested) atoms. Cycle 12: After refmac, R = 0.2117 (Rfree = 0.000) for 4544 atoms. Found 112 (158 requested) and removed 65 (90 requested) atoms. Cycle 13: After refmac, R = 0.2015 (Rfree = 0.000) for 4584 atoms. Found 88 (157 requested) and removed 35 (91 requested) atoms. Cycle 14: After refmac, R = 0.1938 (Rfree = 0.000) for 4624 atoms. Found 84 (157 requested) and removed 38 (91 requested) atoms. Cycle 15: After refmac, R = 0.1887 (Rfree = 0.000) for 4666 atoms. Found 80 (159 requested) and removed 42 (92 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.99 1.89 NCS extension: 36 residues added (93 deleted due to clashes), 4746 seeds are put forward Round 1: 463 peptides, 12 chains. Longest chain 102 peptides. Score 0.917 Round 2: 462 peptides, 11 chains. Longest chain 73 peptides. Score 0.920 Round 3: 461 peptides, 15 chains. Longest chain 72 peptides. Score 0.906 Round 4: 465 peptides, 10 chains. Longest chain 73 peptides. Score 0.925 Round 5: 466 peptides, 15 chains. Longest chain 74 peptides. Score 0.909 Taking the results from Round 4 Chains 16, Residues 455, Estimated correctness of the model 99.5 % 10 chains (442 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 73 A and 77 A Built loop between residues 92 A and 99 A Built loop between residues 15 C and 22 C Built loop between residues 71 C and 81 C Built loop between residues 72 B and 77 B 9 chains (480 residues) following loop building 5 chains (470 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 4541 restraints for refining 4672 atoms. 593 conditional restraints added. Observations/parameters ratio is 2.58 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2290 (Rfree = 0.000) for 4672 atoms. Found 120 (155 requested) and removed 99 (92 requested) atoms. Cycle 17: After refmac, R = 0.2096 (Rfree = 0.000) for 4683 atoms. Found 90 (153 requested) and removed 92 (93 requested) atoms. Failed to save intermediate PDB Cycle 18: After refmac, R = 0.2009 (Rfree = 0.000) for 4678 atoms. Found 93 (148 requested) and removed 62 (92 requested) atoms. Failed to save intermediate PDB Cycle 19: After refmac, R = 0.1938 (Rfree = 0.000) for 4702 atoms. Found 88 (145 requested) and removed 56 (93 requested) atoms. Cycle 20: After refmac, R = 0.1889 (Rfree = 0.000) for 4731 atoms. Found 76 (142 requested) and removed 61 (93 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 1.99 1.89 NCS extension: 14 residues added (55 deleted due to clashes), 4769 seeds are put forward Round 1: 466 peptides, 12 chains. Longest chain 73 peptides. Score 0.919 Round 2: 465 peptides, 10 chains. Longest chain 73 peptides. Score 0.925 Round 3: 464 peptides, 13 chains. Longest chain 73 peptides. Score 0.915 Round 4: 466 peptides, 10 chains. Longest chain 92 peptides. Score 0.925 Round 5: 464 peptides, 10 chains. Longest chain 73 peptides. Score 0.924 Taking the results from Round 4 Chains 18, Residues 456, Estimated correctness of the model 99.5 % 11 chains (443 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 70 A and 77 A Built loop between residues 91 A and 99 A Built loop between residues 107 A and 110 A Built loop between residues 15 C and 22 C Built loop between residues 71 C and 75 C Built loop between residues 72 B and 76 B Built loop between residues 73 D and 78 D 6 chains (476 residues) following loop building 4 chains (474 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 4461 restraints for refining 4628 atoms. 495 conditional restraints added. Observations/parameters ratio is 2.60 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2197 (Rfree = 0.000) for 4628 atoms. Found 135 (135 requested) and removed 96 (91 requested) atoms. Cycle 22: After refmac, R = 0.2049 (Rfree = 0.000) for 4663 atoms. Found 90 (133 requested) and removed 74 (92 requested) atoms. Cycle 23: After refmac, R = 0.1966 (Rfree = 0.000) for 4672 atoms. Found 86 (129 requested) and removed 64 (92 requested) atoms. Cycle 24: After refmac, R = 0.1918 (Rfree = 0.000) for 4691 atoms. Found 92 (126 requested) and removed 48 (93 requested) atoms. Cycle 25: After refmac, R = 0.1891 (Rfree = 0.000) for 4729 atoms. Found 82 (123 requested) and removed 54 (93 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.99 1.89 NCS extension: 14 residues added (45 deleted due to clashes), 4779 seeds are put forward Round 1: 462 peptides, 12 chains. Longest chain 72 peptides. Score 0.917 Round 2: 466 peptides, 10 chains. Longest chain 73 peptides. Score 0.925 Round 3: 462 peptides, 13 chains. Longest chain 73 peptides. Score 0.914 Round 4: 461 peptides, 13 chains. Longest chain 71 peptides. Score 0.913 Round 5: 464 peptides, 11 chains. Longest chain 119 peptides. Score 0.921 Taking the results from Round 2 Chains 15, Residues 456, Estimated correctness of the model 99.5 % 10 chains (450 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 73 A and 77 A Built loop between residues 93 A and 99 A Built loop between residues 15 C and 22 C Built loop between residues 71 C and 74 C Built loop between residues 71 B and 74 B Built loop between residues 73 D and 78 D 6 chains (474 residues) following loop building 4 chains (472 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 4471 restraints for refining 4624 atoms. 521 conditional restraints added. Observations/parameters ratio is 2.60 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2155 (Rfree = 0.000) for 4624 atoms. Found 117 (117 requested) and removed 94 (91 requested) atoms. Cycle 27: After refmac, R = 0.2019 (Rfree = 0.000) for 4641 atoms. Found 103 (114 requested) and removed 68 (92 requested) atoms. Cycle 28: After refmac, R = 0.1954 (Rfree = 0.000) for 4671 atoms. Found 85 (111 requested) and removed 61 (92 requested) atoms. Cycle 29: After refmac, R = 0.1900 (Rfree = 0.000) for 4693 atoms. Found 91 (108 requested) and removed 57 (93 requested) atoms. Cycle 30: After refmac, R = 0.1868 (Rfree = 0.000) for 4724 atoms. Found 84 (105 requested) and removed 63 (93 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.00 1.90 NCS extension: 4 residues added (21 deleted due to clashes), 4752 seeds are put forward Round 1: 467 peptides, 11 chains. Longest chain 102 peptides. Score 0.922 Round 2: 464 peptides, 11 chains. Longest chain 103 peptides. Score 0.921 Round 3: 468 peptides, 10 chains. Longest chain 77 peptides. Score 0.926 Round 4: 467 peptides, 12 chains. Longest chain 92 peptides. Score 0.919 Round 5: 468 peptides, 11 chains. Longest chain 73 peptides. Score 0.923 Taking the results from Round 3 Chains 13, Residues 458, Estimated correctness of the model 99.5 % 10 chains (454 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 78 A and 82 A Built loop between residues 71 C and 74 C Built loop between residues 72 B and 76 B Built loop between residues 93 B and 99 B Built loop between residues 107 B and 110 B Built loop between residues 73 D and 78 D 5 chains (474 residues) following loop building 4 chains (473 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 4484 restraints for refining 4629 atoms. 521 conditional restraints added. Observations/parameters ratio is 2.60 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2145 (Rfree = 0.000) for 4629 atoms. Found 99 (99 requested) and removed 100 (91 requested) atoms. Cycle 32: After refmac, R = 0.1996 (Rfree = 0.000) for 4624 atoms. Found 95 (95 requested) and removed 53 (91 requested) atoms. Cycle 33: After refmac, R = 0.1932 (Rfree = 0.000) for 4662 atoms. Found 86 (92 requested) and removed 46 (92 requested) atoms. Failed to save intermediate PDB Cycle 34: After refmac, R = 0.1880 (Rfree = 0.000) for 4697 atoms. Found 85 (93 requested) and removed 57 (93 requested) atoms. Cycle 35: After refmac, R = 0.1858 (Rfree = 0.000) for 4719 atoms. Found 88 (93 requested) and removed 55 (93 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 1.99 1.89 NCS extension: 19 residues added (99 deleted due to clashes), 4776 seeds are put forward Round 1: 463 peptides, 11 chains. Longest chain 102 peptides. Score 0.920 Round 2: 463 peptides, 12 chains. Longest chain 79 peptides. Score 0.917 Round 3: 464 peptides, 11 chains. Longest chain 103 peptides. Score 0.921 Round 4: 463 peptides, 14 chains. Longest chain 73 peptides. Score 0.911 Round 5: 467 peptides, 11 chains. Longest chain 78 peptides. Score 0.922 Taking the results from Round 5 Chains 16, Residues 456, Estimated correctness of the model 99.4 % 11 chains (450 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 71 A and 75 A Built loop between residues 15 C and 19 C Built loop between residues 95 C and 98 C Built loop between residues 73 B and 77 B Built loop between residues 93 B and 99 B Built loop between residues 107 B and 110 B Built loop between residues 73 D and 78 D 6 chains (474 residues) following loop building 4 chains (472 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 4451 restraints for refining 4633 atoms. 501 conditional restraints added. Observations/parameters ratio is 2.60 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2130 (Rfree = 0.000) for 4633 atoms. Found 91 (91 requested) and removed 98 (91 requested) atoms. Cycle 37: After refmac, R = 0.1978 (Rfree = 0.000) for 4621 atoms. Found 91 (91 requested) and removed 33 (91 requested) atoms. Cycle 38: After refmac, R = 0.1916 (Rfree = 0.000) for 4675 atoms. Found 78 (92 requested) and removed 38 (92 requested) atoms. Cycle 39: After refmac, R = 0.1871 (Rfree = 0.000) for 4711 atoms. Found 78 (93 requested) and removed 50 (93 requested) atoms. Cycle 40: After refmac, R = 0.1846 (Rfree = 0.000) for 4736 atoms. Found 77 (93 requested) and removed 55 (93 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.00 1.90 NCS extension: 10 residues added (66 deleted due to clashes), 4776 seeds are put forward Round 1: 462 peptides, 13 chains. Longest chain 72 peptides. Score 0.914 Round 2: 462 peptides, 13 chains. Longest chain 72 peptides. Score 0.914 Round 3: 462 peptides, 14 chains. Longest chain 73 peptides. Score 0.910 Round 4: 465 peptides, 11 chains. Longest chain 72 peptides. Score 0.921 Round 5: 465 peptides, 13 chains. Longest chain 73 peptides. Score 0.915 Taking the results from Round 4 Chains 14, Residues 454, Estimated correctness of the model 99.4 % 10 chains (446 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 72 A and 76 A Built loop between residues 92 A and 99 A Built loop between residues 15 C and 19 C Built loop between residues 71 C and 82 C Built loop between residues 71 B and 74 B Built loop between residues 72 D and 75 D 5 chains (473 residues) following loop building 5 chains (473 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 4478 restraints for refining 4643 atoms. 531 conditional restraints added. Observations/parameters ratio is 2.59 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2165 (Rfree = 0.000) for 4643 atoms. Found 92 (92 requested) and removed 97 (92 requested) atoms. Cycle 42: After refmac, R = 0.2011 (Rfree = 0.000) for 4628 atoms. Found 91 (91 requested) and removed 50 (91 requested) atoms. Cycle 43: After refmac, R = 0.1936 (Rfree = 0.000) for 4665 atoms. Found 83 (92 requested) and removed 57 (92 requested) atoms. Cycle 44: After refmac, R = 0.1895 (Rfree = 0.000) for 4684 atoms. Found 83 (93 requested) and removed 49 (93 requested) atoms. Cycle 45: After refmac, R = 0.1870 (Rfree = 0.000) for 4708 atoms. Found 87 (93 requested) and removed 52 (93 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.00 1.90 NCS extension: 14 residues added (82 deleted due to clashes), 4768 seeds are put forward Round 1: 458 peptides, 13 chains. Longest chain 71 peptides. Score 0.912 Round 2: 466 peptides, 10 chains. Longest chain 119 peptides. Score 0.925 Round 3: 461 peptides, 12 chains. Longest chain 106 peptides. Score 0.916 Round 4: 463 peptides, 12 chains. Longest chain 119 peptides. Score 0.917 Round 5: 458 peptides, 15 chains. Longest chain 73 peptides. Score 0.905 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 13, Residues 456, Estimated correctness of the model 99.5 % 9 chains (449 residues) have been docked in sequence Sequence coverage is 98 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 73 A and 77 A Built loop between residues 93 A and 99 A Built loop between residues 107 A and 110 A Built loop between residues 15 C and 21 C Built loop between residues 73 B and 82 B 6 chains (474 residues) following loop building 4 chains (472 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 48134 reflections ( 99.64 % complete ) and 3950 restraints for refining 3868 atoms. Observations/parameters ratio is 3.11 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2737 (Rfree = 0.000) for 3868 atoms. Found 76 (76 requested) and removed 0 (76 requested) atoms. Cycle 47: After refmac, R = 0.2531 (Rfree = 0.000) for 3868 atoms. Found 41 (78 requested) and removed 0 (78 requested) atoms. Cycle 48: After refmac, R = 0.2387 (Rfree = 0.000) for 3868 atoms. Found 21 (79 requested) and removed 4 (79 requested) atoms. Cycle 49: After refmac, R = 0.2306 (Rfree = 0.000) for 3868 atoms. TimeTaking 81.38