Sun 23 Dec 23:50:40 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 2g0t-3.2-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2g0t-3.2-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2g0t-3.2-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2g0t-3.2-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/2g0t-3.2-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2g0t-3.2-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 ============================================================ Sun 23 Dec 23:50:44 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/2g0t-3.2-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2g0t-3.2-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 947 and 0 Target number of residues in the AU: 947 Target solvent content: 0.5626 Checking the provided sequence file Detected sequence length: 350 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 700 Adjusted target solvent content: 0.68 Input MTZ file: 2g0t-3.2-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: 213 Cell parameters: 191.568 191.568 191.568 90.000 90.000 90.000 Input sequence file: 2g0t-3.2-parrot-mrncs.fasta_lf Building free atoms model in initial map for 5600 target number of atoms Had to go as low as 0.95 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: 29.560 3.201 Wilson plot Bfac: 39.25 20353 reflections ( 99.79 % complete ) and 0 restraints for refining 6273 atoms. Observations/parameters ratio is 0.81 ------------------------------------------------------ Starting model: R = 0.3272 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2848 (Rfree = 0.000) for 6273 atoms. Found 56 (56 requested) and removed 88 (28 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.85 2.22 Search for helices and strands: 0 residues in 0 chains, 6397 seeds are put forward NCS extension: 0 residues added, 6397 seeds are put forward Round 1: 492 peptides, 71 chains. Longest chain 19 peptides. Score 0.480 Round 2: 552 peptides, 60 chains. Longest chain 37 peptides. Score 0.606 Round 3: 548 peptides, 56 chains. Longest chain 35 peptides. Score 0.621 Round 4: 556 peptides, 47 chains. Longest chain 46 peptides. Score 0.669 Round 5: 567 peptides, 48 chains. Longest chain 48 peptides. Score 0.675 Taking the results from Round 5 Chains 53, Residues 519, Estimated correctness of the model 59.7 % 12 chains (249 residues) have been docked in sequence ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 8537 restraints for refining 5339 atoms. 5532 conditional restraints added. Observations/parameters ratio is 0.95 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2910 (Rfree = 0.000) for 5339 atoms. Found 47 (47 requested) and removed 59 (23 requested) atoms. Cycle 2: After refmac, R = 0.2713 (Rfree = 0.000) for 5263 atoms. Found 47 (47 requested) and removed 40 (23 requested) atoms. Cycle 3: After refmac, R = 0.2586 (Rfree = 0.000) for 5238 atoms. Found 47 (47 requested) and removed 40 (23 requested) atoms. Cycle 4: After refmac, R = 0.2495 (Rfree = 0.000) for 5224 atoms. Found 44 (47 requested) and removed 34 (23 requested) atoms. Cycle 5: After refmac, R = 0.2435 (Rfree = 0.000) for 5212 atoms. Found 35 (46 requested) and removed 32 (23 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.82 2.19 Search for helices and strands: 0 residues in 0 chains, 5373 seeds are put forward NCS extension: 42 residues added (13 deleted due to clashes), 5415 seeds are put forward Round 1: 539 peptides, 52 chains. Longest chain 42 peptides. Score 0.631 Round 2: 567 peptides, 42 chains. Longest chain 59 peptides. Score 0.700 Round 3: 563 peptides, 47 chains. Longest chain 32 peptides. Score 0.675 Round 4: 551 peptides, 43 chains. Longest chain 34 peptides. Score 0.682 Round 5: 567 peptides, 39 chains. Longest chain 34 peptides. Score 0.713 Taking the results from Round 5 Chains 44, Residues 528, Estimated correctness of the model 67.9 % 13 chains (257 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 44 A and 48 A Built loop between residues 216 A and 226 A Built loop between residues 281 A and 284 A Built loop between residues 316 A and 319 A 38 chains (537 residues) following loop building 9 chains (273 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 7818 restraints for refining 5112 atoms. 4763 conditional restraints added. Observations/parameters ratio is 1.00 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2888 (Rfree = 0.000) for 5112 atoms. Found 45 (45 requested) and removed 49 (22 requested) atoms. Cycle 7: After refmac, R = 0.2654 (Rfree = 0.000) for 5076 atoms. Found 44 (44 requested) and removed 33 (22 requested) atoms. Cycle 8: After refmac, R = 0.2548 (Rfree = 0.000) for 5074 atoms. Found 43 (43 requested) and removed 39 (22 requested) atoms. Cycle 9: After refmac, R = 0.2545 (Rfree = 0.000) for 5069 atoms. Found 42 (42 requested) and removed 29 (22 requested) atoms. Cycle 10: After refmac, R = 0.2526 (Rfree = 0.000) for 5072 atoms. Found 41 (41 requested) and removed 32 (22 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.79 2.17 Search for helices and strands: 0 residues in 0 chains, 5246 seeds are put forward NCS extension: 134 residues added (20 deleted due to clashes), 5380 seeds are put forward Round 1: 560 peptides, 44 chains. Longest chain 51 peptides. Score 0.686 Round 2: 570 peptides, 40 chains. Longest chain 74 peptides. Score 0.711 Round 3: 576 peptides, 45 chains. Longest chain 43 peptides. Score 0.695 Round 4: 580 peptides, 37 chains. Longest chain 50 peptides. Score 0.731 Round 5: 575 peptides, 44 chains. Longest chain 51 peptides. Score 0.699 Taking the results from Round 4 Chains 46, Residues 543, Estimated correctness of the model 71.5 % 17 chains (367 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 30 A and 34 A Built loop between residues 71 A and 74 A Built loop between residues 179 A and 183 A Built loop between residues 273 A and 277 A Built loop between residues 310 A and 313 A Built loop between residues 205 B and 208 B 38 chains (554 residues) following loop building 11 chains (382 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 6930 restraints for refining 5112 atoms. 3315 conditional restraints added. Observations/parameters ratio is 1.00 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2755 (Rfree = 0.000) for 5112 atoms. Found 40 (40 requested) and removed 48 (22 requested) atoms. Cycle 12: After refmac, R = 0.2595 (Rfree = 0.000) for 5091 atoms. Found 40 (40 requested) and removed 32 (22 requested) atoms. Cycle 13: After refmac, R = 0.2488 (Rfree = 0.000) for 5085 atoms. Found 39 (39 requested) and removed 31 (22 requested) atoms. Cycle 14: After refmac, R = 0.2399 (Rfree = 0.000) for 5090 atoms. Found 38 (38 requested) and removed 27 (22 requested) atoms. Cycle 15: After refmac, R = 0.2316 (Rfree = 0.000) for 5099 atoms. Found 37 (37 requested) and removed 29 (22 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.75 2.14 Search for helices and strands: 0 residues in 0 chains, 5238 seeds are put forward NCS extension: 51 residues added (76 deleted due to clashes), 5289 seeds are put forward Round 1: 583 peptides, 48 chains. Longest chain 47 peptides. Score 0.689 Round 2: 607 peptides, 38 chains. Longest chain 51 peptides. Score 0.747 Round 3: 586 peptides, 41 chains. Longest chain 61 peptides. Score 0.720 Round 4: 586 peptides, 44 chains. Longest chain 52 peptides. Score 0.708 Round 5: 579 peptides, 42 chains. Longest chain 60 peptides. Score 0.710 Taking the results from Round 2 Chains 42, Residues 569, Estimated correctness of the model 74.5 % 13 chains (329 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 253 A and 257 A Built loop between residues 267 A and 276 A Built loop between residues 286 A and 291 A Built loop between residues 303 A and 308 A 35 chains (578 residues) following loop building 9 chains (348 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 7053 restraints for refining 5112 atoms. 3526 conditional restraints added. Observations/parameters ratio is 1.00 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2713 (Rfree = 0.000) for 5112 atoms. Found 36 (36 requested) and removed 40 (22 requested) atoms. Cycle 17: After refmac, R = 0.2507 (Rfree = 0.000) for 5088 atoms. Found 35 (35 requested) and removed 28 (22 requested) atoms. Cycle 18: After refmac, R = 0.2387 (Rfree = 0.000) for 5083 atoms. Found 34 (34 requested) and removed 28 (22 requested) atoms. Cycle 19: After refmac, R = 0.2297 (Rfree = 0.000) for 5083 atoms. Found 33 (33 requested) and removed 26 (22 requested) atoms. Cycle 20: After refmac, R = 0.2256 (Rfree = 0.000) for 5085 atoms. Found 30 (32 requested) and removed 28 (22 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.75 2.14 Search for helices and strands: 0 residues in 0 chains, 5239 seeds are put forward NCS extension: 44 residues added (88 deleted due to clashes), 5283 seeds are put forward Round 1: 594 peptides, 39 chains. Longest chain 48 peptides. Score 0.734 Round 2: 609 peptides, 33 chains. Longest chain 51 peptides. Score 0.767 Round 3: 599 peptides, 38 chains. Longest chain 45 peptides. Score 0.741 Round 4: 610 peptides, 42 chains. Longest chain 45 peptides. Score 0.734 Round 5: 605 peptides, 40 chains. Longest chain 51 peptides. Score 0.738 Taking the results from Round 2 Chains 40, Residues 576, Estimated correctness of the model 78.1 % 16 chains (428 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 36 A and 43 A Built loop between residues 167 A and 171 A Built loop between residues 179 A and 182 A Built loop between residues 273 A and 281 A Built loop between residues 303 A and 307 A Built loop between residues 243 B and 253 B Built loop between residues 273 B and 284 B Built loop between residues 303 B and 306 B 27 chains (598 residues) following loop building 8 chains (470 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 6187 restraints for refining 5241 atoms. 2015 conditional restraints added. Observations/parameters ratio is 0.97 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2511 (Rfree = 0.000) for 5241 atoms. Found 32 (32 requested) and removed 49 (23 requested) atoms. Cycle 22: After refmac, R = 0.2351 (Rfree = 0.000) for 5206 atoms. Found 31 (31 requested) and removed 29 (23 requested) atoms. Cycle 23: After refmac, R = 0.2246 (Rfree = 0.000) for 5196 atoms. Found 30 (30 requested) and removed 28 (23 requested) atoms. Cycle 24: After refmac, R = 0.2177 (Rfree = 0.000) for 5187 atoms. Found 29 (29 requested) and removed 26 (23 requested) atoms. Cycle 25: After refmac, R = 0.2126 (Rfree = 0.000) for 5184 atoms. Found 29 (29 requested) and removed 29 (23 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.74 2.13 Search for helices and strands: 0 residues in 0 chains, 5331 seeds are put forward NCS extension: 18 residues added (21 deleted due to clashes), 5349 seeds are put forward Round 1: 601 peptides, 31 chains. Longest chain 54 peptides. Score 0.768 Round 2: 606 peptides, 32 chains. Longest chain 77 peptides. Score 0.768 Round 3: 600 peptides, 36 chains. Longest chain 55 peptides. Score 0.749 Round 4: 608 peptides, 37 chains. Longest chain 51 peptides. Score 0.751 Round 5: 601 peptides, 42 chains. Longest chain 62 peptides. Score 0.727 Taking the results from Round 2 Chains 35, Residues 574, Estimated correctness of the model 78.2 % 15 chains (423 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 127 A and 136 A Built loop between residues 258 A and 261 A Built loop between residues 271 A and 273 A Built loop between residues 301 A and 304 A Built loop between residues 60 B and 67 B Built loop between residues 202 B and 205 B Built loop between residues 243 B and 254 B Built loop between residues 272 B and 275 B 25 chains (597 residues) following loop building 7 chains (456 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 6512 restraints for refining 5195 atoms. 2374 conditional restraints added. Observations/parameters ratio is 0.98 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2518 (Rfree = 0.000) for 5195 atoms. Found 28 (28 requested) and removed 50 (23 requested) atoms. Cycle 27: After refmac, R = 0.2322 (Rfree = 0.000) for 5157 atoms. Found 27 (27 requested) and removed 28 (23 requested) atoms. Cycle 28: After refmac, R = 0.2220 (Rfree = 0.000) for 5146 atoms. Found 26 (26 requested) and removed 24 (23 requested) atoms. Cycle 29: After refmac, R = 0.2150 (Rfree = 0.000) for 5141 atoms. Found 25 (25 requested) and removed 26 (23 requested) atoms. Cycle 30: After refmac, R = 0.2110 (Rfree = 0.000) for 5140 atoms. Found 24 (24 requested) and removed 25 (23 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.75 2.14 Search for helices and strands: 0 residues in 0 chains, 5270 seeds are put forward NCS extension: 30 residues added (45 deleted due to clashes), 5300 seeds are put forward Round 1: 612 peptides, 33 chains. Longest chain 64 peptides. Score 0.769 Round 2: 612 peptides, 36 chains. Longest chain 68 peptides. Score 0.758 Round 3: 606 peptides, 40 chains. Longest chain 50 peptides. Score 0.739 Round 4: 598 peptides, 39 chains. Longest chain 51 peptides. Score 0.737 Round 5: 583 peptides, 40 chains. Longest chain 37 peptides. Score 0.721 Taking the results from Round 1 Chains 39, Residues 579, Estimated correctness of the model 78.4 % 17 chains (446 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 44 A and 49 A Built loop between residues 58 A and 64 A Built loop between residues 115 A and 118 A Built loop between residues 128 A and 131 A Built loop between residues 178 A and 183 A Built loop between residues 258 A and 261 A Built loop between residues 305 A and 308 A Built loop between residues 322 A and 329 A Built loop between residues 273 B and 276 B Built loop between residues 286 B and 289 B 27 chains (606 residues) following loop building 7 chains (477 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 6125 restraints for refining 5127 atoms. 1891 conditional restraints added. Observations/parameters ratio is 0.99 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2415 (Rfree = 0.000) for 5127 atoms. Found 22 (22 requested) and removed 43 (22 requested) atoms. Cycle 32: After refmac, R = 0.2240 (Rfree = 0.000) for 5095 atoms. Found 22 (22 requested) and removed 27 (22 requested) atoms. Cycle 33: After refmac, R = 0.2151 (Rfree = 0.000) for 5090 atoms. Found 22 (22 requested) and removed 24 (22 requested) atoms. Cycle 34: After refmac, R = 0.2091 (Rfree = 0.000) for 5084 atoms. Found 22 (22 requested) and removed 25 (22 requested) atoms. Cycle 35: After refmac, R = 0.2066 (Rfree = 0.000) for 5081 atoms. Found 22 (22 requested) and removed 24 (22 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.76 2.15 Search for helices and strands: 0 residues in 0 chains, 5216 seeds are put forward NCS extension: 56 residues added (130 deleted due to clashes), 5272 seeds are put forward Round 1: 612 peptides, 29 chains. Longest chain 125 peptides. Score 0.783 Round 2: 616 peptides, 26 chains. Longest chain 69 peptides. Score 0.795 Round 3: 614 peptides, 30 chains. Longest chain 78 peptides. Score 0.780 Round 4: 617 peptides, 37 chains. Longest chain 45 peptides. Score 0.758 Round 5: 602 peptides, 32 chains. Longest chain 51 peptides. Score 0.765 Taking the results from Round 2 Chains 30, Residues 590, Estimated correctness of the model 82.6 % 15 chains (475 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 179 A and 182 A Built loop between residues 206 A and 215 A Built loop between residues 305 A and 308 A Built loop between residues 127 B and 135 B Built loop between residues 160 B and 164 B Built loop between residues 257 B and 260 B Built loop between residues 327 B and 330 B 21 chains (611 residues) following loop building 8 chains (501 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 6224 restraints for refining 5218 atoms. 1851 conditional restraints added. Observations/parameters ratio is 0.98 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2414 (Rfree = 0.000) for 5218 atoms. Found 23 (23 requested) and removed 54 (23 requested) atoms. Cycle 37: After refmac, R = 0.2180 (Rfree = 0.000) for 5175 atoms. Found 23 (23 requested) and removed 28 (23 requested) atoms. Cycle 38: After refmac, R = 0.2055 (Rfree = 0.000) for 5162 atoms. Found 23 (23 requested) and removed 25 (23 requested) atoms. Cycle 39: After refmac, R = 0.1989 (Rfree = 0.000) for 5157 atoms. Found 23 (23 requested) and removed 29 (23 requested) atoms. Cycle 40: After refmac, R = 0.1938 (Rfree = 0.000) for 5147 atoms. Found 23 (23 requested) and removed 24 (23 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.75 2.14 Search for helices and strands: 0 residues in 0 chains, 5276 seeds are put forward NCS extension: 48 residues added (93 deleted due to clashes), 5324 seeds are put forward Round 1: 611 peptides, 32 chains. Longest chain 75 peptides. Score 0.771 Round 2: 623 peptides, 27 chains. Longest chain 84 peptides. Score 0.796 Round 3: 621 peptides, 28 chains. Longest chain 55 peptides. Score 0.792 Round 4: 623 peptides, 33 chains. Longest chain 50 peptides. Score 0.776 Round 5: 611 peptides, 35 chains. Longest chain 41 peptides. Score 0.761 Taking the results from Round 2 Chains 28, Residues 596, Estimated correctness of the model 82.8 % 17 chains (523 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 59 A and 63 A Built loop between residues 130 A and 134 A Built loop between residues 212 A and 216 A Built loop between residues 224 A and 227 A Built loop between residues 235 A and 239 A Built loop between residues 321 A and 329 A Built loop between residues 217 B and 220 B Built loop between residues 231 B and 235 B Built loop between residues 249 B and 252 B Built loop between residues 305 B and 308 B 16 chains (622 residues) following loop building 7 chains (553 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 5765 restraints for refining 5158 atoms. 1234 conditional restraints added. Observations/parameters ratio is 0.99 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2430 (Rfree = 0.000) for 5158 atoms. Found 23 (23 requested) and removed 60 (23 requested) atoms. Cycle 42: After refmac, R = 0.2226 (Rfree = 0.000) for 5109 atoms. Found 22 (22 requested) and removed 25 (22 requested) atoms. Cycle 43: After refmac, R = 0.2122 (Rfree = 0.000) for 5101 atoms. Found 22 (22 requested) and removed 25 (22 requested) atoms. Cycle 44: After refmac, R = 0.2040 (Rfree = 0.000) for 5097 atoms. Found 22 (22 requested) and removed 22 (22 requested) atoms. Cycle 45: After refmac, R = 0.1996 (Rfree = 0.000) for 5094 atoms. Found 22 (22 requested) and removed 22 (22 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.77 2.16 Search for helices and strands: 0 residues in 0 chains, 5240 seeds are put forward NCS extension: 76 residues added (75 deleted due to clashes), 5316 seeds are put forward Round 1: 618 peptides, 23 chains. Longest chain 71 peptides. Score 0.806 Round 2: 619 peptides, 29 chains. Longest chain 56 peptides. Score 0.787 Round 3: 618 peptides, 30 chains. Longest chain 62 peptides. Score 0.783 Round 4: 608 peptides, 34 chains. Longest chain 74 peptides. Score 0.762 Round 5: 612 peptides, 34 chains. Longest chain 55 peptides. Score 0.765 Taking the results from Round 1 Last building cycle: Chain fragments will be rearranged Chains 30, Residues 595, Estimated correctness of the model 84.3 % 15 chains (506 residues) have been docked in sequence Sequence coverage is 84 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 68 A and 75 A Built loop between residues 95 A and 109 A Built loop between residues 159 A and 163 A Built loop between residues 224 A and 227 A Built loop between residues 271 A and 276 A Built loop between residues 178 B and 182 B Built loop between residues 213 B and 217 B Built loop between residues 224 B and 228 B 17 chains (623 residues) following loop building 7 chains (543 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 20353 reflections ( 99.79 % complete ) and 4605 restraints for refining 4531 atoms. Observations/parameters ratio is 1.12 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2907 (Rfree = 0.000) for 4531 atoms. Found 20 (20 requested) and removed 0 (20 requested) atoms. Cycle 47: After refmac, R = 0.2758 (Rfree = 0.000) for 4531 atoms. Found 20 (20 requested) and removed 3 (20 requested) atoms. Cycle 48: After refmac, R = 0.2667 (Rfree = 0.000) for 4531 atoms. Found 20 (20 requested) and removed 2 (20 requested) atoms. Cycle 49: After refmac, R = 0.2580 (Rfree = 0.000) for 4531 atoms. TimeTaking 187