Tue 25 Dec 19:27:57 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 2fea-2.0-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/2fea-2.0-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/2fea-2.0-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2fea-2.0-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/2fea-2.0-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2fea-2.0-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 ============================================================ Tue 25 Dec 19:28:07 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/2fea-2.0-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2fea-2.0-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 494 and 0 Target number of residues in the AU: 494 Target solvent content: 0.5146 Checking the provided sequence file Detected sequence length: 236 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 472 Adjusted target solvent content: 0.54 Input MTZ file: 2fea-2.0-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: 59.005 43.112 109.575 90.000 98.912 90.000 Input sequence file: 2fea-2.0-parrot-hancs.fasta_lf Building free atoms model in initial map for 3776 target number of atoms Had to go as low as 0.50 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: 22.949 2.000 Wilson plot Bfac: 26.42 36466 reflections ( 97.75 % complete ) and 0 restraints for refining 4187 atoms. Observations/parameters ratio is 2.18 ------------------------------------------------------ Starting model: R = 0.3560 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.3049 (Rfree = 0.000) for 4187 atoms. Found 116 (143 requested) and removed 83 (71 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.19 2.08 NCS extension: 0 residues added, 4220 seeds are put forward Round 1: 325 peptides, 43 chains. Longest chain 24 peptides. Score 0.602 Round 2: 370 peptides, 25 chains. Longest chain 54 peptides. Score 0.811 Round 3: 382 peptides, 15 chains. Longest chain 78 peptides. Score 0.874 Round 4: 385 peptides, 18 chains. Longest chain 51 peptides. Score 0.862 Round 5: 405 peptides, 12 chains. Longest chain 96 peptides. Score 0.903 Taking the results from Round 5 Chains 14, Residues 393, Estimated correctness of the model 99.0 % 7 chains (341 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 75 A and 78 A Built loop between residues 108 B and 113 B Built loop between residues 144 B and 149 B Built loop between residues 197 B and 203 B 8 chains (403 residues) following loop building 3 chains (356 residues) in sequence following loop building ------------------------------------------------------ 36466 reflections ( 97.75 % complete ) and 4550 restraints for refining 3939 atoms. 1412 conditional restraints added. Observations/parameters ratio is 2.31 ------------------------------------------------------ Cycle 1: After refmac, R = 0.3095 (Rfree = 0.000) for 3939 atoms. Found 135 (135 requested) and removed 82 (67 requested) atoms. Cycle 2: After refmac, R = 0.2768 (Rfree = 0.000) for 3962 atoms. Found 118 (133 requested) and removed 69 (68 requested) atoms. Cycle 3: After refmac, R = 0.2583 (Rfree = 0.000) for 3981 atoms. Found 96 (132 requested) and removed 53 (68 requested) atoms. Failed to save intermediate PDB Cycle 4: After refmac, R = 0.2430 (Rfree = 0.000) for 4007 atoms. Found 78 (129 requested) and removed 35 (68 requested) atoms. Failed to save intermediate PDB Cycle 5: After refmac, R = 0.2329 (Rfree = 0.000) for 4033 atoms. Found 77 (130 requested) and removed 40 (69 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.10 1.99 NCS extension: 173 residues added (78 deleted due to clashes), 4244 seeds are put forward Round 1: 412 peptides, 7 chains. Longest chain 139 peptides. Score 0.925 Round 2: 422 peptides, 4 chains. Longest chain 212 peptides. Score 0.940 Round 3: 413 peptides, 10 chains. Longest chain 99 peptides. Score 0.915 Round 4: 414 peptides, 7 chains. Longest chain 135 peptides. Score 0.926 Round 5: 415 peptides, 8 chains. Longest chain 77 peptides. Score 0.923 Taking the results from Round 2 Chains 4, Residues 418, Estimated correctness of the model 99.6 % 4 chains (418 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 47 B and 50 B Built loop between residues 144 B and 151 B 2 chains (426 residues) following loop building 2 chains (426 residues) in sequence following loop building ------------------------------------------------------ 36466 reflections ( 97.75 % complete ) and 3977 restraints for refining 4052 atoms. 461 conditional restraints added. Observations/parameters ratio is 2.25 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2428 (Rfree = 0.000) for 4052 atoms. Found 122 (127 requested) and removed 75 (69 requested) atoms. Cycle 7: After refmac, R = 0.2289 (Rfree = 0.000) for 4088 atoms. Found 85 (126 requested) and removed 53 (70 requested) atoms. Cycle 8: After refmac, R = 0.2205 (Rfree = 0.000) for 4111 atoms. Found 96 (124 requested) and removed 42 (70 requested) atoms. Failed to save intermediate PDB Cycle 9: After refmac, R = 0.2150 (Rfree = 0.000) for 4161 atoms. Found 77 (125 requested) and removed 50 (71 requested) atoms. Cycle 10: After refmac, R = 0.2122 (Rfree = 0.000) for 4180 atoms. Found 75 (123 requested) and removed 52 (71 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.10 1.99 NCS extension: 5 residues added (0 deleted due to clashes), 4209 seeds are put forward Round 1: 420 peptides, 6 chains. Longest chain 144 peptides. Score 0.933 Round 2: 425 peptides, 6 chains. Longest chain 144 peptides. Score 0.935 Round 3: 422 peptides, 10 chains. Longest chain 145 peptides. Score 0.920 Round 4: 427 peptides, 5 chains. Longest chain 148 peptides. Score 0.939 Round 5: 418 peptides, 12 chains. Longest chain 104 peptides. Score 0.911 Taking the results from Round 4 Chains 5, Residues 422, Estimated correctness of the model 99.6 % 5 chains (422 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 43 A and 46 A Built loop between residues 148 A and 151 A Built loop between residues 150 B and 153 B 2 chains (428 residues) following loop building 2 chains (428 residues) in sequence following loop building ------------------------------------------------------ 36466 reflections ( 97.75 % complete ) and 3937 restraints for refining 4067 atoms. 406 conditional restraints added. Observations/parameters ratio is 2.24 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2247 (Rfree = 0.000) for 4067 atoms. Found 117 (117 requested) and removed 72 (69 requested) atoms. Failed to save intermediate PDB Cycle 12: After refmac, R = 0.2138 (Rfree = 0.000) for 4103 atoms. Found 112 (115 requested) and removed 43 (70 requested) atoms. Failed to save intermediate PDB Cycle 13: After refmac, R = 0.2053 (Rfree = 0.000) for 4169 atoms. Found 70 (116 requested) and removed 55 (71 requested) atoms. Cycle 14: After refmac, R = 0.1998 (Rfree = 0.000) for 4179 atoms. Found 75 (114 requested) and removed 37 (71 requested) atoms. Cycle 15: After refmac, R = 0.1963 (Rfree = 0.000) for 4211 atoms. Found 75 (115 requested) and removed 54 (72 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.10 1.99 NCS extension: 3 residues added (1 deleted due to clashes), 4236 seeds are put forward Round 1: 427 peptides, 6 chains. Longest chain 145 peptides. Score 0.936 Round 2: 430 peptides, 4 chains. Longest chain 217 peptides. Score 0.943 Round 3: 422 peptides, 10 chains. Longest chain 136 peptides. Score 0.920 Round 4: 423 peptides, 5 chains. Longest chain 162 peptides. Score 0.937 Round 5: 428 peptides, 9 chains. Longest chain 136 peptides. Score 0.926 Taking the results from Round 2 Chains 4, Residues 426, Estimated correctness of the model 99.6 % 3 chains (418 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 150 A and 153 A 3 chains (428 residues) following loop building 2 chains (420 residues) in sequence following loop building ------------------------------------------------------ Failed to save intermediate PDB 36466 reflections ( 97.75 % complete ) and 4022 restraints for refining 4064 atoms. 530 conditional restraints added. Observations/parameters ratio is 2.24 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2128 (Rfree = 0.000) for 4064 atoms. Found 108 (108 requested) and removed 62 (69 requested) atoms. Failed to save intermediate PDB Cycle 17: After refmac, R = 0.2054 (Rfree = 0.000) for 4107 atoms. Found 93 (106 requested) and removed 36 (70 requested) atoms. Cycle 18: After refmac, R = 0.1977 (Rfree = 0.000) for 4162 atoms. Found 83 (108 requested) and removed 43 (71 requested) atoms. Cycle 19: After refmac, R = 0.1943 (Rfree = 0.000) for 4199 atoms. Found 76 (106 requested) and removed 44 (71 requested) atoms. Cycle 20: After refmac, R = 0.1908 (Rfree = 0.000) for 4227 atoms. Found 84 (104 requested) and removed 55 (72 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.11 2.00 NCS extension: 10 residues added (2 deleted due to clashes), 4266 seeds are put forward Round 1: 429 peptides, 7 chains. Longest chain 145 peptides. Score 0.933 Round 2: 432 peptides, 5 chains. Longest chain 197 peptides. Score 0.941 Round 3: 429 peptides, 9 chains. Longest chain 103 peptides. Score 0.927 Round 4: 428 peptides, 6 chains. Longest chain 174 peptides. Score 0.936 Round 5: 431 peptides, 7 chains. Longest chain 217 peptides. Score 0.934 Taking the results from Round 2 Chains 5, Residues 427, Estimated correctness of the model 99.6 % 5 chains (427 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 43 A and 46 A Built loop between residues 150 A and 153 A Built loop between residues 200 B and 203 B 2 chains (433 residues) following loop building 2 chains (433 residues) in sequence following loop building ------------------------------------------------------ 36466 reflections ( 97.75 % complete ) and 3905 restraints for refining 4104 atoms. 328 conditional restraints added. Observations/parameters ratio is 2.22 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2098 (Rfree = 0.000) for 4104 atoms. Found 98 (98 requested) and removed 63 (70 requested) atoms. Cycle 22: After refmac, R = 0.1988 (Rfree = 0.000) for 4135 atoms. Found 96 (96 requested) and removed 25 (70 requested) atoms. Failed to save intermediate PDB Cycle 23: After refmac, R = 0.1930 (Rfree = 0.000) for 4201 atoms. Found 98 (98 requested) and removed 38 (72 requested) atoms. Cycle 24: After refmac, R = 0.1882 (Rfree = 0.000) for 4260 atoms. Found 85 (99 requested) and removed 50 (72 requested) atoms. Failed to save intermediate PDB Cycle 25: After refmac, R = 0.1869 (Rfree = 0.000) for 4293 atoms. Found 87 (97 requested) and removed 57 (73 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.10 1.99 NCS extension: 0 residues added, 4324 seeds are put forward Round 1: 436 peptides, 5 chains. Longest chain 146 peptides. Score 0.943 Round 2: 436 peptides, 4 chains. Longest chain 147 peptides. Score 0.946 Round 3: 434 peptides, 6 chains. Longest chain 145 peptides. Score 0.939 Round 4: 429 peptides, 9 chains. Longest chain 147 peptides. Score 0.927 Round 5: 435 peptides, 8 chains. Longest chain 145 peptides. Score 0.933 Taking the results from Round 2 Chains 4, Residues 432, Estimated correctness of the model 99.7 % 4 chains (432 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 150 A and 153 A Built loop between residues 150 B and 153 B 2 chains (436 residues) following loop building 2 chains (436 residues) in sequence following loop building ------------------------------------------------------ 36466 reflections ( 97.75 % complete ) and 3902 restraints for refining 4145 atoms. 300 conditional restraints added. Observations/parameters ratio is 2.20 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2066 (Rfree = 0.000) for 4145 atoms. Found 90 (90 requested) and removed 47 (70 requested) atoms. Failed to save intermediate PDB Cycle 27: After refmac, R = 0.1980 (Rfree = 0.000) for 4183 atoms. Found 89 (89 requested) and removed 30 (71 requested) atoms. Failed to save intermediate PDB Cycle 28: After refmac, R = 0.1913 (Rfree = 0.000) for 4238 atoms. Found 90 (90 requested) and removed 56 (72 requested) atoms. Cycle 29: After refmac, R = 0.1881 (Rfree = 0.000) for 4271 atoms. Found 88 (88 requested) and removed 62 (73 requested) atoms. Cycle 30: After refmac, R = 0.1853 (Rfree = 0.000) for 4297 atoms. Found 85 (85 requested) and removed 63 (73 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.10 1.99 NCS extension: 0 residues added, 4319 seeds are put forward Round 1: 435 peptides, 4 chains. Longest chain 145 peptides. Score 0.945 Round 2: 436 peptides, 5 chains. Longest chain 148 peptides. Score 0.943 Round 3: 432 peptides, 9 chains. Longest chain 146 peptides. Score 0.928 Round 4: 433 peptides, 5 chains. Longest chain 148 peptides. Score 0.941 Round 5: 432 peptides, 5 chains. Longest chain 145 peptides. Score 0.941 Taking the results from Round 1 Chains 4, Residues 431, Estimated correctness of the model 99.6 % 4 chains (431 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 148 A and 151 A Built loop between residues 148 B and 151 B 2 chains (435 residues) following loop building 2 chains (435 residues) in sequence following loop building ------------------------------------------------------ 36466 reflections ( 97.75 % complete ) and 3913 restraints for refining 4119 atoms. 322 conditional restraints added. Observations/parameters ratio is 2.21 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2034 (Rfree = 0.000) for 4119 atoms. Found 79 (79 requested) and removed 42 (70 requested) atoms. Failed to save intermediate PDB Cycle 32: After refmac, R = 0.1961 (Rfree = 0.000) for 4154 atoms. Found 77 (77 requested) and removed 33 (71 requested) atoms. Cycle 33: After refmac, R = 0.1904 (Rfree = 0.000) for 4194 atoms. Found 77 (77 requested) and removed 50 (71 requested) atoms. Failed to save intermediate PDB Cycle 34: After refmac, R = 0.1882 (Rfree = 0.000) for 4221 atoms. Found 75 (75 requested) and removed 64 (72 requested) atoms. Cycle 35: After refmac, R = 0.1872 (Rfree = 0.000) for 4229 atoms. Found 72 (72 requested) and removed 56 (72 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.10 1.99 NCS extension: 155 residues added (63 deleted due to clashes), 4401 seeds are put forward Round 1: 435 peptides, 5 chains. Longest chain 146 peptides. Score 0.942 Round 2: 437 peptides, 3 chains. Longest chain 218 peptides. Score 0.949 Round 3: 428 peptides, 8 chains. Longest chain 146 peptides. Score 0.930 Round 4: 424 peptides, 6 chains. Longest chain 121 peptides. Score 0.934 Round 5: 427 peptides, 8 chains. Longest chain 107 peptides. Score 0.929 Taking the results from Round 2 Chains 4, Residues 434, Estimated correctness of the model 99.7 % 3 chains (431 residues) have been docked in sequence Building loops using Loopy2018 4 chains (434 residues) following loop building 3 chains (431 residues) in sequence following loop building ------------------------------------------------------ 36466 reflections ( 97.75 % complete ) and 3974 restraints for refining 4107 atoms. 412 conditional restraints added. Observations/parameters ratio is 2.22 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2056 (Rfree = 0.000) for 4107 atoms. Found 70 (70 requested) and removed 54 (70 requested) atoms. Failed to save intermediate PDB Cycle 37: After refmac, R = 0.1979 (Rfree = 0.000) for 4121 atoms. Found 70 (70 requested) and removed 37 (70 requested) atoms. Cycle 38: After refmac, R = 0.1916 (Rfree = 0.000) for 4154 atoms. Found 71 (71 requested) and removed 47 (71 requested) atoms. Cycle 39: After refmac, R = 0.1898 (Rfree = 0.000) for 4176 atoms. Found 71 (71 requested) and removed 49 (71 requested) atoms. Failed to save intermediate PDB Cycle 40: After refmac, R = 0.1889 (Rfree = 0.000) for 4198 atoms. Found 71 (71 requested) and removed 54 (71 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.10 1.99 NCS extension: 156 residues added (85 deleted due to clashes), 4372 seeds are put forward Round 1: 434 peptides, 5 chains. Longest chain 145 peptides. Score 0.942 Round 2: 435 peptides, 6 chains. Longest chain 147 peptides. Score 0.939 Round 3: 434 peptides, 5 chains. Longest chain 165 peptides. Score 0.942 Round 4: 434 peptides, 7 chains. Longest chain 144 peptides. Score 0.936 Round 5: 426 peptides, 11 chains. Longest chain 85 peptides. Score 0.919 Taking the results from Round 3 Chains 5, Residues 429, Estimated correctness of the model 99.6 % 5 chains (429 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 47 A and 50 A Built loop between residues 148 A and 151 A Built loop between residues 169 B and 172 B 2 chains (435 residues) following loop building 2 chains (435 residues) in sequence following loop building ------------------------------------------------------ 36466 reflections ( 97.75 % complete ) and 3924 restraints for refining 4094 atoms. 327 conditional restraints added. Observations/parameters ratio is 2.23 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2079 (Rfree = 0.000) for 4094 atoms. Found 70 (70 requested) and removed 60 (70 requested) atoms. Cycle 42: After refmac, R = 0.1997 (Rfree = 0.000) for 4103 atoms. Found 70 (70 requested) and removed 34 (70 requested) atoms. Cycle 43: After refmac, R = 0.1933 (Rfree = 0.000) for 4137 atoms. Found 70 (70 requested) and removed 34 (70 requested) atoms. Cycle 44: After refmac, R = 0.1911 (Rfree = 0.000) for 4170 atoms. Found 71 (71 requested) and removed 55 (71 requested) atoms. Cycle 45: After refmac, R = 0.1877 (Rfree = 0.000) for 4183 atoms. Found 71 (71 requested) and removed 51 (71 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.10 1.99 NCS extension: 0 residues added, 4204 seeds are put forward Round 1: 435 peptides, 5 chains. Longest chain 144 peptides. Score 0.942 Round 2: 440 peptides, 5 chains. Longest chain 163 peptides. Score 0.944 Round 3: 429 peptides, 6 chains. Longest chain 100 peptides. Score 0.937 Round 4: 423 peptides, 8 chains. Longest chain 108 peptides. Score 0.927 Round 5: 430 peptides, 8 chains. Longest chain 86 peptides. Score 0.931 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 6, Residues 435, Estimated correctness of the model 99.6 % 5 chains (432 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 150 B and 153 B 5 chains (437 residues) following loop building 4 chains (434 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 36466 reflections ( 97.75 % complete ) and 3596 restraints for refining 3514 atoms. Observations/parameters ratio is 2.59 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2648 (Rfree = 0.000) for 3514 atoms. Found 59 (60 requested) and removed 0 (60 requested) atoms. Cycle 47: After refmac, R = 0.2467 (Rfree = 0.000) for 3514 atoms. Found 26 (61 requested) and removed 2 (61 requested) atoms. Cycle 48: After refmac, R = 0.2350 (Rfree = 0.000) for 3514 atoms. Found 17 (61 requested) and removed 4 (61 requested) atoms. Cycle 49: After refmac, R = 0.2296 (Rfree = 0.000) for 3514 atoms. Found 10 (61 requested) and removed 2 (61 requested) atoms. Writing output files ... Normal termination of warpNtrace Tue 25 Dec 20:43:10 GMT 2018 Job finished. TimeTaking 75.23