Sun 23 Dec 22:22:59 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 1vkh-2.3-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/1vkh-2.3-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/1vkh-2.3-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/1vkh-2.3-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/1vkh-2.3-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/1vkh-2.3-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 22:23:08 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/1vkh-2.3-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/1vkh-2.3-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 518 and 0 Target number of residues in the AU: 518 Target solvent content: 0.4436 Checking the provided sequence file Detected sequence length: 273 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 546 Adjusted target solvent content: 0.41 Input MTZ file: 1vkh-2.3-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: 4 Cell parameters: 41.965 85.956 70.476 90.000 97.713 90.000 Input sequence file: 1vkh-2.3-parrot-hancs.fasta_lf Building free atoms model in initial map for 4368 target number of atoms Had to go as low as 0.55 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: 19.289 2.300 Wilson plot Bfac: 13.58 22067 reflections ( 99.75 % complete ) and 0 restraints for refining 4824 atoms. Observations/parameters ratio is 1.14 ------------------------------------------------------ Starting model: R = 0.3201 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2223 (Rfree = 0.000) for 4824 atoms. Found 108 (110 requested) and removed 63 (55 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 1.89 2.13 NCS extension: 0 residues added, 4869 seeds are put forward Round 1: 344 peptides, 48 chains. Longest chain 21 peptides. Score 0.621 Round 2: 415 peptides, 31 chains. Longest chain 32 peptides. Score 0.847 Round 3: 448 peptides, 24 chains. Longest chain 65 peptides. Score 0.901 Round 4: 449 peptides, 20 chains. Longest chain 77 peptides. Score 0.915 Round 5: 462 peptides, 12 chains. Longest chain 153 peptides. Score 0.945 Taking the results from Round 5 Chains 15, Residues 450, Estimated correctness of the model 99.5 % 9 chains (415 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 46 A and 54 A Built loop between residues 111 B and 119 B Built loop between residues 132 B and 137 B Built loop between residues 175 B and 179 B Built loop between residues 193 B and 196 B 7 chains (469 residues) following loop building 4 chains (438 residues) in sequence following loop building ------------------------------------------------------ 22067 reflections ( 99.75 % complete ) and 4833 restraints for refining 4461 atoms. 1083 conditional restraints added. Observations/parameters ratio is 1.24 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2782 (Rfree = 0.000) for 4461 atoms. Found 100 (102 requested) and removed 69 (51 requested) atoms. Cycle 2: After refmac, R = 0.2516 (Rfree = 0.000) for 4475 atoms. Found 81 (101 requested) and removed 51 (51 requested) atoms. Cycle 3: After refmac, R = 0.2359 (Rfree = 0.000) for 4493 atoms. Found 47 (99 requested) and removed 51 (51 requested) atoms. Cycle 4: After refmac, R = 0.2280 (Rfree = 0.000) for 4476 atoms. Found 51 (97 requested) and removed 49 (51 requested) atoms. Cycle 5: After refmac, R = 0.2200 (Rfree = 0.000) for 4466 atoms. Found 50 (95 requested) and removed 41 (51 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 1.88 2.12 NCS extension: 6 residues added (31 deleted due to clashes), 4486 seeds are put forward Round 1: 469 peptides, 10 chains. Longest chain 157 peptides. Score 0.952 Round 2: 475 peptides, 10 chains. Longest chain 157 peptides. Score 0.954 Round 3: 481 peptides, 11 chains. Longest chain 105 peptides. Score 0.953 Round 4: 476 peptides, 12 chains. Longest chain 108 peptides. Score 0.949 Round 5: 477 peptides, 12 chains. Longest chain 93 peptides. Score 0.950 Taking the results from Round 2 Chains 11, Residues 465, Estimated correctness of the model 99.6 % 7 chains (438 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 50 A and 54 A Built loop between residues 88 A and 95 A Built loop between residues 111 B and 116 B 8 chains (478 residues) following loop building 4 chains (451 residues) in sequence following loop building ------------------------------------------------------ 22067 reflections ( 99.75 % complete ) and 4781 restraints for refining 4482 atoms. 943 conditional restraints added. Observations/parameters ratio is 1.23 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2386 (Rfree = 0.000) for 4482 atoms. Found 93 (93 requested) and removed 59 (51 requested) atoms. Cycle 7: After refmac, R = 0.2235 (Rfree = 0.000) for 4512 atoms. Found 66 (91 requested) and removed 51 (51 requested) atoms. Cycle 8: After refmac, R = 0.2178 (Rfree = 0.000) for 4525 atoms. Found 50 (89 requested) and removed 46 (52 requested) atoms. Cycle 9: After refmac, R = 0.2087 (Rfree = 0.000) for 4524 atoms. Found 39 (87 requested) and removed 26 (52 requested) atoms. Cycle 10: After refmac, R = 0.2081 (Rfree = 0.000) for 4529 atoms. Found 41 (85 requested) and removed 30 (52 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 1.89 2.13 NCS extension: 39 residues added (495 deleted due to clashes), 4583 seeds are put forward Round 1: 482 peptides, 9 chains. Longest chain 156 peptides. Score 0.959 Round 2: 485 peptides, 7 chains. Longest chain 129 peptides. Score 0.964 Round 3: 479 peptides, 9 chains. Longest chain 156 peptides. Score 0.958 Round 4: 482 peptides, 9 chains. Longest chain 101 peptides. Score 0.959 Round 5: 483 peptides, 8 chains. Longest chain 178 peptides. Score 0.961 Taking the results from Round 2 Chains 7, Residues 478, Estimated correctness of the model 99.7 % 6 chains (474 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 87 A and 97 A Built loop between residues 169 A and 172 A Built loop between residues 88 B and 95 B Built loop between residues 222 B and 225 B 2 chains (493 residues) following loop building 2 chains (493 residues) in sequence following loop building ------------------------------------------------------ 22067 reflections ( 99.75 % complete ) and 4408 restraints for refining 4593 atoms. 326 conditional restraints added. Observations/parameters ratio is 1.20 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2316 (Rfree = 0.000) for 4593 atoms. Found 84 (84 requested) and removed 64 (52 requested) atoms. Cycle 12: After refmac, R = 0.2108 (Rfree = 0.000) for 4605 atoms. Found 56 (83 requested) and removed 53 (53 requested) atoms. Cycle 13: After refmac, R = 0.2058 (Rfree = 0.000) for 4596 atoms. Found 52 (80 requested) and removed 53 (52 requested) atoms. Cycle 14: After refmac, R = 0.2032 (Rfree = 0.000) for 4591 atoms. Found 50 (78 requested) and removed 52 (52 requested) atoms. Cycle 15: After refmac, R = 0.2022 (Rfree = 0.000) for 4582 atoms. Found 51 (76 requested) and removed 45 (52 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.87 2.11 NCS extension: 6 residues added (155 deleted due to clashes), 4603 seeds are put forward Round 1: 478 peptides, 9 chains. Longest chain 154 peptides. Score 0.957 Round 2: 478 peptides, 8 chains. Longest chain 164 peptides. Score 0.960 Round 3: 474 peptides, 9 chains. Longest chain 154 peptides. Score 0.956 Round 4: 481 peptides, 9 chains. Longest chain 129 peptides. Score 0.958 Round 5: 479 peptides, 9 chains. Longest chain 154 peptides. Score 0.958 Taking the results from Round 2 Chains 9, Residues 470, Estimated correctness of the model 99.7 % 7 chains (458 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 88 A and 96 A Built loop between residues 112 A and 117 A Built loop between residues 169 A and 172 A Built loop between residues 88 B and 95 B Built loop between residues 257 B and 260 B 3 chains (490 residues) following loop building 2 chains (479 residues) in sequence following loop building ------------------------------------------------------ 22067 reflections ( 99.75 % complete ) and 4466 restraints for refining 4555 atoms. 460 conditional restraints added. Observations/parameters ratio is 1.21 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2171 (Rfree = 0.000) for 4555 atoms. Found 73 (73 requested) and removed 59 (52 requested) atoms. Cycle 17: After refmac, R = 0.2081 (Rfree = 0.000) for 4564 atoms. Found 46 (71 requested) and removed 52 (52 requested) atoms. Cycle 18: After refmac, R = 0.2033 (Rfree = 0.000) for 4556 atoms. Found 37 (69 requested) and removed 38 (52 requested) atoms. Cycle 19: After refmac, R = 0.2051 (Rfree = 0.000) for 4551 atoms. Found 46 (67 requested) and removed 32 (52 requested) atoms. Cycle 20: After refmac, R = 0.2029 (Rfree = 0.000) for 4562 atoms. Found 44 (65 requested) and removed 31 (52 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 1.89 2.13 NCS extension: 26 residues added (238 deleted due to clashes), 4604 seeds are put forward Round 1: 481 peptides, 7 chains. Longest chain 165 peptides. Score 0.963 Round 2: 476 peptides, 10 chains. Longest chain 155 peptides. Score 0.954 Round 3: 478 peptides, 9 chains. Longest chain 144 peptides. Score 0.957 Round 4: 476 peptides, 10 chains. Longest chain 109 peptides. Score 0.954 Round 5: 478 peptides, 12 chains. Longest chain 106 peptides. Score 0.950 Taking the results from Round 1 Chains 7, Residues 474, Estimated correctness of the model 99.7 % 7 chains (474 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 52 A and 55 A Built loop between residues 87 A and 95 A Built loop between residues 112 A and 115 A Built loop between residues 88 B and 95 B Built loop between residues 258 B and 261 B 2 chains (493 residues) following loop building 2 chains (493 residues) in sequence following loop building ------------------------------------------------------ 22067 reflections ( 99.75 % complete ) and 4357 restraints for refining 4592 atoms. 275 conditional restraints added. Observations/parameters ratio is 1.20 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2105 (Rfree = 0.000) for 4592 atoms. Found 63 (63 requested) and removed 57 (52 requested) atoms. Cycle 22: After refmac, R = 0.2027 (Rfree = 0.000) for 4592 atoms. Found 48 (61 requested) and removed 53 (52 requested) atoms. Failed to save intermediate PDB Cycle 23: After refmac, R = 0.1993 (Rfree = 0.000) for 4584 atoms. Found 43 (59 requested) and removed 51 (52 requested) atoms. Cycle 24: After refmac, R = 0.1985 (Rfree = 0.000) for 4575 atoms. Found 29 (57 requested) and removed 26 (52 requested) atoms. Cycle 25: After refmac, R = 0.1994 (Rfree = 0.000) for 4575 atoms. Found 39 (55 requested) and removed 35 (52 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.88 2.12 NCS extension: 13 residues added (236 deleted due to clashes), 4597 seeds are put forward Round 1: 477 peptides, 9 chains. Longest chain 144 peptides. Score 0.957 Round 2: 475 peptides, 9 chains. Longest chain 155 peptides. Score 0.957 Round 3: 469 peptides, 11 chains. Longest chain 94 peptides. Score 0.950 Round 4: 476 peptides, 9 chains. Longest chain 155 peptides. Score 0.957 Round 5: 471 peptides, 11 chains. Longest chain 113 peptides. Score 0.950 Taking the results from Round 4 Chains 11, Residues 467, Estimated correctness of the model 99.7 % 9 chains (465 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 48 A and 51 A Built loop between residues 88 A and 96 A Built loop between residues 112 A and 115 A Built loop between residues 222 A and 225 A Built loop between residues 49 B and 55 B Built loop between residues 87 B and 96 B Built loop between residues 113 B and 116 B 2 chains (493 residues) following loop building 2 chains (493 residues) in sequence following loop building ------------------------------------------------------ 22067 reflections ( 99.75 % complete ) and 4371 restraints for refining 4575 atoms. 289 conditional restraints added. Observations/parameters ratio is 1.21 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2221 (Rfree = 0.000) for 4575 atoms. Found 52 (52 requested) and removed 63 (52 requested) atoms. Cycle 27: After refmac, R = 0.2085 (Rfree = 0.000) for 4561 atoms. Found 52 (52 requested) and removed 52 (52 requested) atoms. Cycle 28: After refmac, R = 0.2036 (Rfree = 0.000) for 4558 atoms. Found 52 (52 requested) and removed 40 (52 requested) atoms. Cycle 29: After refmac, R = 0.2018 (Rfree = 0.000) for 4568 atoms. Found 52 (52 requested) and removed 42 (52 requested) atoms. Cycle 30: After refmac, R = 0.2008 (Rfree = 0.000) for 4576 atoms. Found 48 (52 requested) and removed 44 (52 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 1.88 2.12 NCS extension: 4 residues added (18 deleted due to clashes), 4591 seeds are put forward Round 1: 481 peptides, 10 chains. Longest chain 142 peptides. Score 0.956 Round 2: 477 peptides, 9 chains. Longest chain 158 peptides. Score 0.957 Round 3: 479 peptides, 11 chains. Longest chain 108 peptides. Score 0.953 Round 4: 481 peptides, 10 chains. Longest chain 101 peptides. Score 0.956 Round 5: 479 peptides, 13 chains. Longest chain 93 peptides. Score 0.948 Taking the results from Round 2 Chains 11, Residues 468, Estimated correctness of the model 99.7 % 9 chains (466 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 48 A and 51 A Built loop between residues 88 A and 96 A Built loop between residues 114 A and 117 A Built loop between residues 236 A and 240 A Built loop between residues 49 B and 55 B Built loop between residues 86 B and 96 B Built loop between residues 113 B and 116 B 2 chains (496 residues) following loop building 2 chains (496 residues) in sequence following loop building ------------------------------------------------------ 22067 reflections ( 99.75 % complete ) and 4347 restraints for refining 4597 atoms. 241 conditional restraints added. Observations/parameters ratio is 1.20 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2126 (Rfree = 0.000) for 4597 atoms. Found 52 (52 requested) and removed 61 (52 requested) atoms. Cycle 32: After refmac, R = 0.2024 (Rfree = 0.000) for 4584 atoms. Found 52 (52 requested) and removed 52 (52 requested) atoms. Cycle 33: After refmac, R = 0.1987 (Rfree = 0.000) for 4579 atoms. Found 47 (52 requested) and removed 46 (52 requested) atoms. Cycle 34: After refmac, R = 0.1969 (Rfree = 0.000) for 4577 atoms. Found 44 (52 requested) and removed 49 (52 requested) atoms. Cycle 35: After refmac, R = 0.1964 (Rfree = 0.000) for 4568 atoms. Found 52 (52 requested) and removed 34 (52 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 1.88 2.12 NCS extension: 0 residues added (72 deleted due to clashes), 4595 seeds are put forward Round 1: 475 peptides, 8 chains. Longest chain 155 peptides. Score 0.959 Round 2: 476 peptides, 11 chains. Longest chain 91 peptides. Score 0.952 Round 3: 473 peptides, 10 chains. Longest chain 142 peptides. Score 0.954 Round 4: 481 peptides, 10 chains. Longest chain 142 peptides. Score 0.956 Round 5: 473 peptides, 12 chains. Longest chain 157 peptides. Score 0.949 Taking the results from Round 1 Chains 9, Residues 467, Estimated correctness of the model 99.7 % 8 chains (466 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 87 A and 95 A Built loop between residues 113 A and 117 A Built loop between residues 258 A and 261 A Built loop between residues 49 B and 54 B Built loop between residues 87 B and 96 B Built loop between residues 113 B and 116 B 2 chains (492 residues) following loop building 2 chains (492 residues) in sequence following loop building ------------------------------------------------------ 22067 reflections ( 99.75 % complete ) and 4431 restraints for refining 4591 atoms. 357 conditional restraints added. Observations/parameters ratio is 1.20 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2129 (Rfree = 0.000) for 4591 atoms. Found 52 (52 requested) and removed 65 (52 requested) atoms. Cycle 37: After refmac, R = 0.2009 (Rfree = 0.000) for 4573 atoms. Found 52 (52 requested) and removed 52 (52 requested) atoms. Cycle 38: After refmac, R = 0.1959 (Rfree = 0.000) for 4570 atoms. Found 48 (52 requested) and removed 53 (52 requested) atoms. Cycle 39: After refmac, R = 0.1950 (Rfree = 0.000) for 4563 atoms. Found 45 (52 requested) and removed 30 (52 requested) atoms. Cycle 40: After refmac, R = 0.1951 (Rfree = 0.000) for 4574 atoms. Found 45 (52 requested) and removed 37 (52 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 1.89 2.13 NCS extension: 0 residues added (72 deleted due to clashes), 4586 seeds are put forward Round 1: 481 peptides, 9 chains. Longest chain 156 peptides. Score 0.958 Round 2: 476 peptides, 13 chains. Longest chain 91 peptides. Score 0.947 Round 3: 480 peptides, 11 chains. Longest chain 156 peptides. Score 0.953 Round 4: 472 peptides, 16 chains. Longest chain 79 peptides. Score 0.938 Round 5: 480 peptides, 10 chains. Longest chain 156 peptides. Score 0.956 Taking the results from Round 1 Chains 9, Residues 472, Estimated correctness of the model 99.7 % 8 chains (469 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 48 A and 51 A Built loop between residues 87 A and 95 A Built loop between residues 113 A and 116 A Built loop between residues 169 A and 172 A Built loop between residues 87 B and 95 B Built loop between residues 113 B and 117 B 2 chains (492 residues) following loop building 2 chains (492 residues) in sequence following loop building ------------------------------------------------------ 22067 reflections ( 99.75 % complete ) and 4410 restraints for refining 4574 atoms. 336 conditional restraints added. Observations/parameters ratio is 1.21 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2088 (Rfree = 0.000) for 4574 atoms. Found 52 (52 requested) and removed 62 (52 requested) atoms. Cycle 42: After refmac, R = 0.2001 (Rfree = 0.000) for 4560 atoms. Found 52 (52 requested) and removed 52 (52 requested) atoms. Cycle 43: After refmac, R = 0.1973 (Rfree = 0.000) for 4558 atoms. Found 48 (52 requested) and removed 40 (52 requested) atoms. Cycle 44: After refmac, R = 0.1943 (Rfree = 0.000) for 4566 atoms. Found 44 (52 requested) and removed 44 (52 requested) atoms. Cycle 45: After refmac, R = 0.1957 (Rfree = 0.000) for 4563 atoms. Found 52 (52 requested) and removed 38 (52 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 1.89 2.13 NCS extension: 1 residues added (71 deleted due to clashes), 4585 seeds are put forward Round 1: 483 peptides, 10 chains. Longest chain 143 peptides. Score 0.956 Round 2: 478 peptides, 12 chains. Longest chain 81 peptides. Score 0.950 Round 3: 484 peptides, 11 chains. Longest chain 107 peptides. Score 0.954 Round 4: 479 peptides, 14 chains. Longest chain 120 peptides. Score 0.945 Round 5: 475 peptides, 13 chains. Longest chain 156 peptides. Score 0.947 Taking the results from Round 1 Last building cycle: Chain fragments will be rearranged Chains 12, Residues 473, Estimated correctness of the model 99.6 % 9 chains (468 residues) have been docked in sequence Sequence coverage is 98 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 48 A and 51 A Built loop between residues 87 A and 96 A Built loop between residues 113 A and 116 A Built loop between residues 169 A and 172 A Built loop between residues 87 B and 96 B Built loop between residues 113 B and 117 B Built loop between residues 258 B and 261 B 2 chains (495 residues) following loop building 2 chains (495 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 22067 reflections ( 99.75 % complete ) and 4098 restraints for refining 4016 atoms. Observations/parameters ratio is 1.37 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2665 (Rfree = 0.000) for 4016 atoms. Found 27 (46 requested) and removed 0 (46 requested) atoms. Cycle 47: After refmac, R = 0.2531 (Rfree = 0.000) for 4016 atoms. Found 8 (46 requested) and removed 2 (46 requested) atoms. Cycle 48: After refmac, R = 0.2501 (Rfree = 0.000) for 4016 atoms. Found 3 (46 requested) and removed 0 (46 requested) atoms. Failed to save intermediate PDB Cycle 49: After refmac, R = 0.2484 (Rfree = 0.000) for 4016 atoms. Found 1 (46 requested) and removed 2 (46 requested) atoms. TimeTaking 74.6