null Mon 24 Dec 07:26:54 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir Job ID is set to 2fno-1.9-parrot-noncs X-ray data file /users/emra500/scratch/Dataset/noncsChltofom/2fno-1.9-parrot-noncs.mtz Sequence file /users/emra500/scratch/Dataset/noncsChltofom/2fno-1.9-parrot-noncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2fno-1.9-parrot-noncs Accepted label: fp=FP Accepted label: sigfp=SIGFP Accepted label: phibest=hltofom.Phi_fom.phi Accepted label: fom=hltofom.Phi_fom.fom mtz labels taken: FP SIGFP hltofom.Phi_fom.phi hltofom.Phi_fom.fom Parameter file /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2fno-1.9-parrot-noncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2fno-1.9-parrot-noncs ############### You are running ARP/wARP 8.0 ############### ============================================================ Please cite at least one of the publications below for the ARP/wARP application you are using: Lamzin VS, Wilson KS. (1993) Automated refinement of protein models. Acta Crystallogr D Biol Crystallogr. 49, 129-147 Morris RJ, Perrakis A. Lamzin VS. (2003) ARP/wARP and automatic interpretation of protein electron density maps. In Methods Enzymol. (Carter, C.W. & Sweet, R.M. eds.) 374, 229-244 Langer GG, Hazledine S, Wiegels T, Carolan C, Lamzin VS. (2013) Visual automated macromolecular model building. Acta Crystallogr D Biol Crystallogr. 69, 635-641 Use of Refmac is an essential part of model building with ARP/wARP. Please acknowledge the use of Refmac by citing the following publication: Murshudov GN, Skubak P, Lebedev AA, Pannu NS, Steiner RA, Nicholls RA, Winn MD, Long F, Vagin AA. (2011) REFMAC5 for the refinement of macromolecular crystal structures. Acta Crystallogr D Biol Crystallogr. 67, 355-367 ============================================================ Mon 24 Dec 07:26:59 GMT 2018 You are running ARP/wARP version 8.0 Entering warp_tracing.sh from COMMAND_LINE_SUBMISSION The working directory: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2fno-1.9-parrot-noncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2fno-1.9-parrot-noncs/arp_warp_classic.par ARP/wARP will run in subdirectory: temp_tracing Checking the estimated solvent content Computed solvent content is outside allowed range. Target number of residues/nucleotides is changed to 529 and 0 Target number of residues in the AU: 529 Target solvent content: 0.5124 Checking the provided sequence file Detected sequence length: 248 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 496 Adjusted target solvent content: 0.54 Input MTZ file: 2fno-1.9-parrot-noncs.mtz.cad Column labels for model refinement: FP SIGFP Column labels to obtain initial map: FP hltofom.Phi_fom.phi hltofom.Phi_fom.fom Space group number: 5 Cell parameters: 110.204 50.261 117.660 90.000 115.716 90.000 Input sequence file: 2fno-1.9-parrot-noncs.fasta_lf Building free atoms model in initial map for 3968 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 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: 106.006 1.904 Wilson plot Bfac: 26.04 38894 reflections ( 85.02 % complete ) and 0 restraints for refining 4418 atoms. Observations/parameters ratio is 2.20 ------------------------------------------------------ Starting model: R = 0.3470 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2879 (Rfree = 0.000) for 4418 atoms. Found 173 (173 requested) and removed 90 (86 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.07 1.96 NCS extension: 0 residues added, 4501 seeds are put forward Round 1: 325 peptides, 44 chains. Longest chain 22 peptides. Score 0.575 Round 2: 374 peptides, 33 chains. Longest chain 45 peptides. Score 0.748 Round 3: 404 peptides, 21 chains. Longest chain 57 peptides. Score 0.849 Round 4: 413 peptides, 24 chains. Longest chain 68 peptides. Score 0.842 Round 5: 431 peptides, 16 chains. Longest chain 91 peptides. Score 0.890 Taking the results from Round 5 Chains 18, Residues 415, Estimated correctness of the model 98.9 % 9 chains (354 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 126 A and 131 A Built loop between residues 203 A and 206 A Built loop between residues 30 B and 33 B Built loop between residues 60 B and 64 B Built loop between residues 70 B and 73 B Built loop between residues 136 B and 140 B Built loop between residues 151 B and 154 B 10 chains (431 residues) following loop building 2 chains (372 residues) in sequence following loop building ------------------------------------------------------ 38894 reflections ( 85.02 % complete ) and 4546 restraints for refining 4097 atoms. 1387 conditional restraints added. Observations/parameters ratio is 2.37 ------------------------------------------------------ Cycle 1: After refmac, R = 0.3080 (Rfree = 0.000) for 4097 atoms. Found 161 (161 requested) and removed 99 (80 requested) atoms. Cycle 2: After refmac, R = 0.2798 (Rfree = 0.000) for 4127 atoms. Found 153 (160 requested) and removed 82 (81 requested) atoms. Cycle 3: After refmac, R = 0.2608 (Rfree = 0.000) for 4171 atoms. Found 129 (158 requested) and removed 68 (82 requested) atoms. Cycle 4: After refmac, R = 0.2508 (Rfree = 0.000) for 4216 atoms. Found 128 (156 requested) and removed 71 (83 requested) atoms. Cycle 5: After refmac, R = 0.2436 (Rfree = 0.000) for 4268 atoms. Found 116 (155 requested) and removed 59 (84 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.06 1.95 NCS extension: 12 residues added (122 deleted due to clashes), 4350 seeds are put forward Round 1: 433 peptides, 14 chains. Longest chain 142 peptides. Score 0.899 Round 2: 442 peptides, 14 chains. Longest chain 99 peptides. Score 0.904 Round 3: 446 peptides, 16 chains. Longest chain 109 peptides. Score 0.900 Round 4: 441 peptides, 13 chains. Longest chain 141 peptides. Score 0.907 Round 5: 448 peptides, 11 chains. Longest chain 174 peptides. Score 0.918 Taking the results from Round 5 Chains 14, Residues 437, Estimated correctness of the model 99.4 % 8 chains (417 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 52 A and 57 A Built loop between residues 102 A and 108 A Built loop between residues 137 A and 140 A Built loop between residues 198 A and 201 A Built loop between residues 70 B and 73 B 7 chains (449 residues) following loop building 3 chains (432 residues) in sequence following loop building ------------------------------------------------------ 38894 reflections ( 85.02 % complete ) and 4316 restraints for refining 4204 atoms. 850 conditional restraints added. Observations/parameters ratio is 2.31 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2604 (Rfree = 0.000) for 4204 atoms. Found 148 (148 requested) and removed 94 (82 requested) atoms. Cycle 7: After refmac, R = 0.2452 (Rfree = 0.000) for 4250 atoms. Found 117 (147 requested) and removed 45 (83 requested) atoms. Cycle 8: After refmac, R = 0.2366 (Rfree = 0.000) for 4317 atoms. Found 102 (150 requested) and removed 44 (85 requested) atoms. Cycle 9: After refmac, R = 0.2287 (Rfree = 0.000) for 4368 atoms. Found 89 (151 requested) and removed 48 (86 requested) atoms. Cycle 10: After refmac, R = 0.2244 (Rfree = 0.000) for 4406 atoms. Found 87 (149 requested) and removed 52 (86 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.04 1.93 NCS extension: 14 residues added (78 deleted due to clashes), 4460 seeds are put forward Round 1: 455 peptides, 8 chains. Longest chain 176 peptides. Score 0.931 Round 2: 455 peptides, 9 chains. Longest chain 141 peptides. Score 0.928 Round 3: 454 peptides, 9 chains. Longest chain 113 peptides. Score 0.927 Round 4: 454 peptides, 12 chains. Longest chain 131 peptides. Score 0.918 Round 5: 452 peptides, 12 chains. Longest chain 141 peptides. Score 0.917 Taking the results from Round 1 Chains 8, Residues 447, Estimated correctness of the model 99.5 % 6 chains (435 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 71 A and 82 A Built loop between residues 103 A and 108 A Built loop between residues 27 B and 30 B Built loop between residues 70 B and 73 B 3 chains (461 residues) following loop building 2 chains (453 residues) in sequence following loop building ------------------------------------------------------ 38894 reflections ( 85.02 % complete ) and 4214 restraints for refining 4302 atoms. 610 conditional restraints added. Observations/parameters ratio is 2.26 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2411 (Rfree = 0.000) for 4302 atoms. Found 142 (142 requested) and removed 91 (84 requested) atoms. Cycle 12: After refmac, R = 0.2296 (Rfree = 0.000) for 4346 atoms. Found 117 (140 requested) and removed 54 (85 requested) atoms. Cycle 13: After refmac, R = 0.2201 (Rfree = 0.000) for 4402 atoms. Found 104 (142 requested) and removed 41 (86 requested) atoms. Cycle 14: After refmac, R = 0.2146 (Rfree = 0.000) for 4459 atoms. Found 109 (143 requested) and removed 59 (87 requested) atoms. Cycle 15: After refmac, R = 0.2098 (Rfree = 0.000) for 4506 atoms. Found 117 (142 requested) and removed 64 (88 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.05 1.94 NCS extension: 92 residues added (24 deleted due to clashes), 4656 seeds are put forward Round 1: 457 peptides, 8 chains. Longest chain 168 peptides. Score 0.932 Round 2: 460 peptides, 4 chains. Longest chain 236 peptides. Score 0.945 Round 3: 456 peptides, 7 chains. Longest chain 176 peptides. Score 0.934 Round 4: 458 peptides, 7 chains. Longest chain 236 peptides. Score 0.935 Round 5: 455 peptides, 13 chains. Longest chain 81 peptides. Score 0.915 Taking the results from Round 2 Chains 4, Residues 456, Estimated correctness of the model 99.7 % 4 chains (456 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 69 B and 74 B Built loop between residues 99 B and 103 B 2 chains (463 residues) following loop building 2 chains (463 residues) in sequence following loop building ------------------------------------------------------ 38894 reflections ( 85.02 % complete ) and 4148 restraints for refining 4356 atoms. 470 conditional restraints added. Observations/parameters ratio is 2.23 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2316 (Rfree = 0.000) for 4356 atoms. Found 133 (133 requested) and removed 84 (85 requested) atoms. Cycle 17: After refmac, R = 0.2202 (Rfree = 0.000) for 4398 atoms. Found 113 (131 requested) and removed 54 (86 requested) atoms. Cycle 18: After refmac, R = 0.2106 (Rfree = 0.000) for 4455 atoms. Found 105 (133 requested) and removed 51 (87 requested) atoms. Cycle 19: After refmac, R = 0.2074 (Rfree = 0.000) for 4502 atoms. Found 89 (135 requested) and removed 59 (88 requested) atoms. Cycle 20: After refmac, R = 0.2037 (Rfree = 0.000) for 4527 atoms. Found 89 (132 requested) and removed 50 (89 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.05 1.94 NCS extension: 0 residues added, 4568 seeds are put forward Round 1: 456 peptides, 8 chains. Longest chain 146 peptides. Score 0.931 Round 2: 459 peptides, 6 chains. Longest chain 176 peptides. Score 0.938 Round 3: 455 peptides, 7 chains. Longest chain 141 peptides. Score 0.934 Round 4: 461 peptides, 6 chains. Longest chain 175 peptides. Score 0.939 Round 5: 452 peptides, 10 chains. Longest chain 176 peptides. Score 0.923 Taking the results from Round 4 Chains 6, Residues 455, Estimated correctness of the model 99.6 % 6 chains (455 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 70 A and 74 A Built loop between residues 51 B and 54 B Built loop between residues 70 B and 73 B Built loop between residues 152 B and 155 B 2 chains (464 residues) following loop building 2 chains (464 residues) in sequence following loop building ------------------------------------------------------ 38894 reflections ( 85.02 % complete ) and 4114 restraints for refining 4380 atoms. 429 conditional restraints added. Observations/parameters ratio is 2.22 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2330 (Rfree = 0.000) for 4380 atoms. Found 124 (124 requested) and removed 78 (86 requested) atoms. Cycle 22: After refmac, R = 0.2210 (Rfree = 0.000) for 4423 atoms. Found 108 (122 requested) and removed 45 (87 requested) atoms. Cycle 23: After refmac, R = 0.2135 (Rfree = 0.000) for 4480 atoms. Found 111 (123 requested) and removed 58 (88 requested) atoms. Cycle 24: After refmac, R = 0.2096 (Rfree = 0.000) for 4527 atoms. Found 94 (121 requested) and removed 52 (89 requested) atoms. Cycle 25: After refmac, R = 0.2029 (Rfree = 0.000) for 4565 atoms. Found 105 (118 requested) and removed 60 (89 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.06 1.95 NCS extension: 0 residues added, 4615 seeds are put forward Round 1: 458 peptides, 6 chains. Longest chain 175 peptides. Score 0.938 Round 2: 461 peptides, 4 chains. Longest chain 236 peptides. Score 0.945 Round 3: 455 peptides, 8 chains. Longest chain 176 peptides. Score 0.931 Round 4: 459 peptides, 6 chains. Longest chain 175 peptides. Score 0.938 Round 5: 456 peptides, 8 chains. Longest chain 219 peptides. Score 0.931 Taking the results from Round 2 Chains 4, Residues 457, Estimated correctness of the model 99.7 % 4 chains (457 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 69 B and 74 B Built loop between residues 105 B and 108 B 2 chains (463 residues) following loop building 2 chains (463 residues) in sequence following loop building ------------------------------------------------------ 38894 reflections ( 85.02 % complete ) and 4193 restraints for refining 4400 atoms. 515 conditional restraints added. Observations/parameters ratio is 2.21 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2281 (Rfree = 0.000) for 4400 atoms. Found 111 (111 requested) and removed 70 (86 requested) atoms. Cycle 27: After refmac, R = 0.2180 (Rfree = 0.000) for 4436 atoms. Found 108 (108 requested) and removed 36 (87 requested) atoms. Cycle 28: After refmac, R = 0.2099 (Rfree = 0.000) for 4506 atoms. Found 89 (110 requested) and removed 48 (88 requested) atoms. Cycle 29: After refmac, R = 0.2048 (Rfree = 0.000) for 4541 atoms. Found 100 (107 requested) and removed 52 (89 requested) atoms. Cycle 30: After refmac, R = 0.2014 (Rfree = 0.000) for 4583 atoms. Found 76 (104 requested) and removed 65 (90 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.05 1.94 NCS extension: 13 residues added (231 deleted due to clashes), 4609 seeds are put forward Round 1: 456 peptides, 7 chains. Longest chain 132 peptides. Score 0.934 Round 2: 461 peptides, 5 chains. Longest chain 176 peptides. Score 0.942 Round 3: 459 peptides, 7 chains. Longest chain 151 peptides. Score 0.935 Round 4: 458 peptides, 9 chains. Longest chain 176 peptides. Score 0.929 Round 5: 454 peptides, 12 chains. Longest chain 81 peptides. Score 0.918 Taking the results from Round 2 Chains 5, Residues 456, Estimated correctness of the model 99.7 % 5 chains (456 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 69 A and 73 A Built loop between residues 105 A and 108 A Built loop between residues 70 B and 73 B 2 chains (463 residues) following loop building 2 chains (463 residues) in sequence following loop building ------------------------------------------------------ 38894 reflections ( 85.02 % complete ) and 4179 restraints for refining 4392 atoms. 501 conditional restraints added. Observations/parameters ratio is 2.21 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2252 (Rfree = 0.000) for 4392 atoms. Found 97 (97 requested) and removed 78 (86 requested) atoms. Cycle 32: After refmac, R = 0.2155 (Rfree = 0.000) for 4405 atoms. Found 93 (93 requested) and removed 28 (86 requested) atoms. Cycle 33: After refmac, R = 0.2092 (Rfree = 0.000) for 4467 atoms. Found 94 (94 requested) and removed 36 (87 requested) atoms. Cycle 34: After refmac, R = 0.2035 (Rfree = 0.000) for 4521 atoms. Found 93 (96 requested) and removed 52 (89 requested) atoms. Cycle 35: After refmac, R = 0.2036 (Rfree = 0.000) for 4556 atoms. Found 92 (93 requested) and removed 65 (89 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.05 1.94 NCS extension: 12 residues added (231 deleted due to clashes), 4598 seeds are put forward Round 1: 462 peptides, 6 chains. Longest chain 176 peptides. Score 0.940 Round 2: 463 peptides, 5 chains. Longest chain 176 peptides. Score 0.943 Round 3: 461 peptides, 7 chains. Longest chain 176 peptides. Score 0.936 Round 4: 460 peptides, 5 chains. Longest chain 236 peptides. Score 0.942 Round 5: 451 peptides, 13 chains. Longest chain 81 peptides. Score 0.913 Taking the results from Round 2 Chains 6, Residues 458, Estimated correctness of the model 99.7 % 5 chains (456 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 70 A and 73 A Built loop between residues 71 B and 76 B Built loop between residues 105 B and 108 B 2 chains (464 residues) following loop building 2 chains (464 residues) in sequence following loop building ------------------------------------------------------ 38894 reflections ( 85.02 % complete ) and 4175 restraints for refining 4391 atoms. 490 conditional restraints added. Observations/parameters ratio is 2.21 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2256 (Rfree = 0.000) for 4391 atoms. Found 86 (86 requested) and removed 78 (86 requested) atoms. Cycle 37: After refmac, R = 0.2150 (Rfree = 0.000) for 4392 atoms. Found 86 (86 requested) and removed 29 (86 requested) atoms. Cycle 38: After refmac, R = 0.2080 (Rfree = 0.000) for 4447 atoms. Found 87 (87 requested) and removed 47 (87 requested) atoms. Cycle 39: After refmac, R = 0.2047 (Rfree = 0.000) for 4484 atoms. Found 88 (88 requested) and removed 59 (88 requested) atoms. Cycle 40: After refmac, R = 0.2013 (Rfree = 0.000) for 4512 atoms. Found 88 (88 requested) and removed 56 (88 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.05 1.94 NCS extension: 0 residues added, 4548 seeds are put forward Round 1: 455 peptides, 8 chains. Longest chain 118 peptides. Score 0.931 Round 2: 456 peptides, 8 chains. Longest chain 118 peptides. Score 0.931 Round 3: 458 peptides, 8 chains. Longest chain 118 peptides. Score 0.932 Round 4: 457 peptides, 8 chains. Longest chain 109 peptides. Score 0.932 Round 5: 458 peptides, 10 chains. Longest chain 118 peptides. Score 0.926 Taking the results from Round 4 Chains 8, Residues 449, Estimated correctness of the model 99.6 % 7 chains (442 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 70 A and 73 A Built loop between residues 71 B and 75 B Built loop between residues 127 B and 131 B Built loop between residues 203 B and 206 B 4 chains (459 residues) following loop building 3 chains (452 residues) in sequence following loop building ------------------------------------------------------ 38894 reflections ( 85.02 % complete ) and 4231 restraints for refining 4346 atoms. 633 conditional restraints added. Observations/parameters ratio is 2.24 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2269 (Rfree = 0.000) for 4346 atoms. Found 85 (85 requested) and removed 74 (85 requested) atoms. Cycle 42: After refmac, R = 0.2122 (Rfree = 0.000) for 4351 atoms. Found 85 (85 requested) and removed 24 (85 requested) atoms. Cycle 43: After refmac, R = 0.2053 (Rfree = 0.000) for 4408 atoms. Found 86 (86 requested) and removed 47 (86 requested) atoms. Cycle 44: After refmac, R = 0.2015 (Rfree = 0.000) for 4445 atoms. Found 87 (87 requested) and removed 41 (87 requested) atoms. Cycle 45: After refmac, R = 0.1989 (Rfree = 0.000) for 4488 atoms. Found 88 (88 requested) and removed 53 (88 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.04 1.93 NCS extension: 6 residues added (10 deleted due to clashes), 4535 seeds are put forward Round 1: 455 peptides, 10 chains. Longest chain 118 peptides. Score 0.924 Round 2: 465 peptides, 4 chains. Longest chain 177 peptides. Score 0.946 Round 3: 460 peptides, 8 chains. Longest chain 141 peptides. Score 0.933 Round 4: 460 peptides, 7 chains. Longest chain 142 peptides. Score 0.936 Round 5: 454 peptides, 10 chains. Longest chain 176 peptides. Score 0.924 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 4, Residues 461, Estimated correctness of the model 99.7 % 4 chains (461 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 70 A and 73 A Built loop between residues 69 B and 72 B 2 chains (465 residues) following loop building 2 chains (465 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 38894 reflections ( 85.02 % complete ) and 3693 restraints for refining 3611 atoms. Observations/parameters ratio is 2.69 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2797 (Rfree = 0.000) for 3611 atoms. Found 71 (71 requested) and removed 0 (71 requested) atoms. Cycle 47: After refmac, R = 0.2602 (Rfree = 0.000) for 3611 atoms. Found 31 (72 requested) and removed 2 (72 requested) atoms. Cycle 48: After refmac, R = 0.2485 (Rfree = 0.000) for 3611 atoms. Found 21 (73 requested) and removed 0 (73 requested) atoms. Cycle 49: After refmac, R = 0.2385 (Rfree = 0.000) for 3611 atoms. Found 21 (73 requested) and removed 4 (73 requested) atoms. Writing output files ... Normal termination of warpNtrace Mon 24 Dec 08:31:44 GMT 2018 Job finished. TimeTaking 64.84 Used memory is bytes: 21759608