null Mon 24 Dec 07:27:53 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 2fg0-1.8-parrot-noncs X-ray data file /users/emra500/scratch/Dataset/noncsChltofom/2fg0-1.8-parrot-noncs.mtz Sequence file /users/emra500/scratch/Dataset/noncsChltofom/2fg0-1.8-parrot-noncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2fg0-1.8-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/2fg0-1.8-parrot-noncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2fg0-1.8-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 07:27:58 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/2fg0-1.8-parrot-noncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2fg0-1.8-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 730 and 0 Target number of residues in the AU: 730 Target solvent content: 0.4806 Checking the provided sequence file Detected sequence length: 246 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 492 Adjusted target solvent content: 0.65 Input MTZ file: 2fg0-1.8-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: 92 Cell parameters: 124.890 124.890 97.540 90.000 90.000 90.000 Input sequence file: 2fg0-1.8-parrot-noncs.fasta_lf Building free atoms model in initial map for 3936 target number of atoms Had to go as low as 0.65 sigma, to complete atoms search. ARP/wARP will be iterated with REFMAC5 50 refinement / model update cycles will be run in total. Atoms will be removed below 1.0 sigma in 2mFoDFc map and added above 3.2 sigma in mFoDFc map. Refmac Refinement Parameters 1 REFMAC cycle(s) with 1.0 1.0 fractional shifts damping in each cycle. Conditional restraints will be used Weight for restraints is set to AUTO Solvent mask correction will be used Anisotropic scaling with no bulk solvent correction Model Building Parameters Main chain tracing will take place every 5 refinement / model update cycles. Side chain docking will be performed from autobuilding cycle number 1 NCS extension will be performed at every building cycle. NCS restraints will be applied at each refinement cycle. Loops will be built when appropriate and at the last cycle Resolution range: 88.311 1.791 Wilson plot Bfac: 19.73 72462 reflections ( 99.59 % complete ) and 0 restraints for refining 4347 atoms. Observations/parameters ratio is 4.17 ------------------------------------------------------ Starting model: R = 0.3268 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2793 (Rfree = 0.000) for 4347 atoms. Found 203 (203 requested) and removed 101 (101 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 1.91 1.55 NCS extension: 0 residues added, 4449 seeds are put forward Round 1: 370 peptides, 28 chains. Longest chain 39 peptides. Score 0.698 Round 2: 406 peptides, 17 chains. Longest chain 54 peptides. Score 0.800 Round 3: 411 peptides, 11 chains. Longest chain 68 peptides. Score 0.834 Round 4: 429 peptides, 9 chains. Longest chain 123 peptides. Score 0.856 Round 5: 422 peptides, 15 chains. Longest chain 71 peptides. Score 0.824 Taking the results from Round 4 Chains 13, Residues 420, Estimated correctness of the model 98.6 % 9 chains (398 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 61 A and 66 A Built loop between residues 84 A and 87 A Built loop between residues 131 A and 135 A Built loop between residues 130 B and 137 B Built loop between residues 146 B and 152 B Built loop between residues 206 B and 209 B 5 chains (434 residues) following loop building 3 chains (420 residues) in sequence following loop building ------------------------------------------------------ 72462 reflections ( 99.59 % complete ) and 4309 restraints for refining 4278 atoms. 893 conditional restraints added. Observations/parameters ratio is 4.23 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2665 (Rfree = 0.000) for 4278 atoms. Found 200 (200 requested) and removed 103 (100 requested) atoms. Cycle 2: After refmac, R = 0.2293 (Rfree = 0.000) for 4367 atoms. Found 185 (201 requested) and removed 54 (102 requested) atoms. Cycle 3: After refmac, R = 0.2135 (Rfree = 0.000) for 4462 atoms. Found 146 (207 requested) and removed 61 (105 requested) atoms. Cycle 4: After refmac, R = 0.2028 (Rfree = 0.000) for 4514 atoms. Found 154 (209 requested) and removed 42 (106 requested) atoms. Cycle 5: After refmac, R = 0.1958 (Rfree = 0.000) for 4597 atoms. Found 128 (213 requested) and removed 59 (108 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 1.84 1.50 NCS extension: 40 residues added (193 deleted due to clashes), 4709 seeds are put forward Round 1: 428 peptides, 7 chains. Longest chain 107 peptides. Score 0.863 Round 2: 429 peptides, 8 chains. Longest chain 110 peptides. Score 0.860 Round 3: 428 peptides, 8 chains. Longest chain 100 peptides. Score 0.859 Round 4: 429 peptides, 6 chains. Longest chain 111 peptides. Score 0.868 Round 5: 426 peptides, 8 chains. Longest chain 108 peptides. Score 0.858 Taking the results from Round 4 Chains 9, Residues 423, Estimated correctness of the model 98.8 % 7 chains (415 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 77 A and 80 A Built loop between residues 131 A and 135 A Built loop between residues 208 A and 217 A Built loop between residues 75 B and 78 B Built loop between residues 132 B and 135 B 3 chains (435 residues) following loop building 2 chains (432 residues) in sequence following loop building ------------------------------------------------------ 72462 reflections ( 99.59 % complete ) and 4263 restraints for refining 4321 atoms. 808 conditional restraints added. Observations/parameters ratio is 4.19 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2020 (Rfree = 0.000) for 4321 atoms. Found 198 (198 requested) and removed 51 (101 requested) atoms. Cycle 7: After refmac, R = 0.1917 (Rfree = 0.000) for 4458 atoms. Found 141 (205 requested) and removed 47 (104 requested) atoms. Cycle 8: After refmac, R = 0.1867 (Rfree = 0.000) for 4544 atoms. Found 144 (209 requested) and removed 35 (106 requested) atoms. Cycle 9: After refmac, R = 0.1837 (Rfree = 0.000) for 4635 atoms. Found 138 (214 requested) and removed 65 (109 requested) atoms. Cycle 10: After refmac, R = 0.1824 (Rfree = 0.000) for 4685 atoms. Found 165 (216 requested) and removed 49 (110 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 1.85 1.51 NCS extension: 152 residues added (70 deleted due to clashes), 4955 seeds are put forward Round 1: 435 peptides, 6 chains. Longest chain 111 peptides. Score 0.872 Round 2: 435 peptides, 6 chains. Longest chain 116 peptides. Score 0.872 Round 3: 431 peptides, 5 chains. Longest chain 116 peptides. Score 0.874 Round 4: 432 peptides, 7 chains. Longest chain 113 peptides. Score 0.866 Round 5: 434 peptides, 5 chains. Longest chain 113 peptides. Score 0.875 Taking the results from Round 5 Chains 8, Residues 429, Estimated correctness of the model 98.9 % 6 chains (422 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 133 A and 136 A Built loop between residues 209 A and 218 A Built loop between residues 73 B and 76 B Built loop between residues 130 B and 133 B 3 chains (438 residues) following loop building 2 chains (436 residues) in sequence following loop building ------------------------------------------------------ 72462 reflections ( 99.59 % complete ) and 4374 restraints for refining 4407 atoms. 893 conditional restraints added. Observations/parameters ratio is 4.11 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2144 (Rfree = 0.000) for 4407 atoms. Found 202 (202 requested) and removed 62 (103 requested) atoms. Cycle 12: After refmac, R = 0.1978 (Rfree = 0.000) for 4531 atoms. Found 160 (209 requested) and removed 40 (106 requested) atoms. Cycle 13: After refmac, R = 0.1923 (Rfree = 0.000) for 4625 atoms. Found 151 (214 requested) and removed 43 (109 requested) atoms. Cycle 14: After refmac, R = 0.1904 (Rfree = 0.000) for 4717 atoms. Found 139 (217 requested) and removed 60 (110 requested) atoms. Cycle 15: After refmac, R = 0.1897 (Rfree = 0.000) for 4763 atoms. Found 166 (220 requested) and removed 75 (112 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.85 1.51 NCS extension: 42 residues added (177 deleted due to clashes), 4900 seeds are put forward Round 1: 431 peptides, 6 chains. Longest chain 112 peptides. Score 0.870 Round 2: 434 peptides, 6 chains. Longest chain 115 peptides. Score 0.871 Round 3: 436 peptides, 8 chains. Longest chain 144 peptides. Score 0.865 Round 4: 432 peptides, 7 chains. Longest chain 112 peptides. Score 0.866 Round 5: 431 peptides, 9 chains. Longest chain 72 peptides. Score 0.857 Taking the results from Round 2 Chains 9, Residues 428, Estimated correctness of the model 98.8 % 7 chains (420 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 78 A and 81 A Built loop between residues 132 A and 135 A Built loop between residues 208 A and 217 A Built loop between residues 82 B and 85 B Built loop between residues 129 B and 132 B 3 chains (439 residues) following loop building 2 chains (436 residues) in sequence following loop building ------------------------------------------------------ 72462 reflections ( 99.59 % complete ) and 4390 restraints for refining 4430 atoms. 903 conditional restraints added. Observations/parameters ratio is 4.09 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2143 (Rfree = 0.000) for 4430 atoms. Found 203 (203 requested) and removed 50 (103 requested) atoms. Cycle 17: After refmac, R = 0.1996 (Rfree = 0.000) for 4571 atoms. Found 148 (210 requested) and removed 34 (107 requested) atoms. Cycle 18: After refmac, R = 0.1945 (Rfree = 0.000) for 4664 atoms. Found 119 (215 requested) and removed 41 (109 requested) atoms. Cycle 19: After refmac, R = 0.1924 (Rfree = 0.000) for 4713 atoms. Found 126 (218 requested) and removed 53 (111 requested) atoms. Cycle 20: After refmac, R = 0.1901 (Rfree = 0.000) for 4760 atoms. Found 133 (220 requested) and removed 57 (112 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 1.85 1.51 NCS extension: 0 residues added (4 deleted due to clashes), 4837 seeds are put forward Round 1: 429 peptides, 6 chains. Longest chain 111 peptides. Score 0.868 Round 2: 432 peptides, 5 chains. Longest chain 111 peptides. Score 0.874 Round 3: 431 peptides, 7 chains. Longest chain 114 peptides. Score 0.865 Round 4: 430 peptides, 7 chains. Longest chain 106 peptides. Score 0.865 Round 5: 431 peptides, 6 chains. Longest chain 110 peptides. Score 0.870 Taking the results from Round 2 Chains 7, Residues 427, Estimated correctness of the model 98.9 % 5 chains (417 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 131 A and 135 A Built loop between residues 132 B and 143 B Built loop between residues 206 B and 215 B 3 chains (440 residues) following loop building 2 chains (438 residues) in sequence following loop building ------------------------------------------------------ 72462 reflections ( 99.59 % complete ) and 4425 restraints for refining 4442 atoms. 927 conditional restraints added. Observations/parameters ratio is 4.08 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2007 (Rfree = 0.000) for 4442 atoms. Found 204 (204 requested) and removed 58 (104 requested) atoms. Cycle 22: After refmac, R = 0.1965 (Rfree = 0.000) for 4569 atoms. Found 162 (211 requested) and removed 44 (107 requested) atoms. Cycle 23: After refmac, R = 0.1925 (Rfree = 0.000) for 4661 atoms. Found 157 (215 requested) and removed 34 (109 requested) atoms. Cycle 24: After refmac, R = 0.1928 (Rfree = 0.000) for 4761 atoms. Found 144 (220 requested) and removed 71 (112 requested) atoms. Cycle 25: After refmac, R = 0.1914 (Rfree = 0.000) for 4804 atoms. Found 148 (221 requested) and removed 83 (113 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.85 1.51 NCS extension: 77 residues added (142 deleted due to clashes), 4949 seeds are put forward Round 1: 435 peptides, 5 chains. Longest chain 118 peptides. Score 0.876 Round 2: 431 peptides, 6 chains. Longest chain 109 peptides. Score 0.870 Round 3: 433 peptides, 6 chains. Longest chain 111 peptides. Score 0.871 Round 4: 431 peptides, 7 chains. Longest chain 108 peptides. Score 0.865 Round 5: 429 peptides, 6 chains. Longest chain 110 peptides. Score 0.868 Taking the results from Round 1 Chains 8, Residues 430, Estimated correctness of the model 98.9 % 6 chains (424 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 83 A and 86 A Built loop between residues 132 A and 135 A Built loop between residues 141 B and 144 B Built loop between residues 207 B and 216 B 3 chains (439 residues) following loop building 2 chains (438 residues) in sequence following loop building ------------------------------------------------------ 72462 reflections ( 99.59 % complete ) and 4360 restraints for refining 4428 atoms. 867 conditional restraints added. Observations/parameters ratio is 4.09 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2132 (Rfree = 0.000) for 4428 atoms. Found 199 (199 requested) and removed 31 (103 requested) atoms. Cycle 27: After refmac, R = 0.1978 (Rfree = 0.000) for 4585 atoms. Found 168 (206 requested) and removed 42 (107 requested) atoms. Cycle 28: After refmac, R = 0.1931 (Rfree = 0.000) for 4688 atoms. Found 151 (211 requested) and removed 53 (110 requested) atoms. Cycle 29: After refmac, R = 0.1899 (Rfree = 0.000) for 4758 atoms. Found 138 (215 requested) and removed 74 (112 requested) atoms. Cycle 30: After refmac, R = 0.1895 (Rfree = 0.000) for 4797 atoms. Found 163 (212 requested) and removed 78 (113 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 1.85 1.51 NCS extension: 0 residues added, 4883 seeds are put forward Round 1: 434 peptides, 6 chains. Longest chain 110 peptides. Score 0.871 Round 2: 433 peptides, 5 chains. Longest chain 112 peptides. Score 0.875 Round 3: 433 peptides, 7 chains. Longest chain 109 peptides. Score 0.867 Round 4: 433 peptides, 5 chains. Longest chain 112 peptides. Score 0.875 Round 5: 430 peptides, 7 chains. Longest chain 107 peptides. Score 0.865 Taking the results from Round 4 Chains 8, Residues 428, Estimated correctness of the model 98.9 % 5 chains (416 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 131 A and 135 A Built loop between residues 133 B and 143 B Built loop between residues 206 B and 215 B 4 chains (439 residues) following loop building 2 chains (436 residues) in sequence following loop building ------------------------------------------------------ 72462 reflections ( 99.59 % complete ) and 4394 restraints for refining 4425 atoms. 911 conditional restraints added. Observations/parameters ratio is 4.09 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2204 (Rfree = 0.000) for 4425 atoms. Found 195 (195 requested) and removed 42 (103 requested) atoms. Cycle 32: After refmac, R = 0.2029 (Rfree = 0.000) for 4562 atoms. Found 158 (201 requested) and removed 41 (107 requested) atoms. Cycle 33: After refmac, R = 0.1950 (Rfree = 0.000) for 4654 atoms. Found 132 (206 requested) and removed 32 (109 requested) atoms. Cycle 34: After refmac, R = 0.1924 (Rfree = 0.000) for 4729 atoms. Found 136 (209 requested) and removed 63 (111 requested) atoms. Cycle 35: After refmac, R = 0.1908 (Rfree = 0.000) for 4767 atoms. Found 155 (211 requested) and removed 62 (112 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 1.85 1.51 NCS extension: 0 residues added, 4863 seeds are put forward Round 1: 432 peptides, 6 chains. Longest chain 112 peptides. Score 0.870 Round 2: 432 peptides, 6 chains. Longest chain 112 peptides. Score 0.870 Round 3: 432 peptides, 5 chains. Longest chain 111 peptides. Score 0.874 Round 4: 432 peptides, 6 chains. Longest chain 110 peptides. Score 0.870 Round 5: 427 peptides, 7 chains. Longest chain 111 peptides. Score 0.863 Taking the results from Round 3 Chains 8, Residues 427, Estimated correctness of the model 98.9 % 5 chains (416 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 132 A and 136 A Built loop between residues 132 B and 143 B Built loop between residues 206 B and 215 B 3 chains (438 residues) following loop building 2 chains (437 residues) in sequence following loop building ------------------------------------------------------ 72462 reflections ( 99.59 % complete ) and 4374 restraints for refining 4417 atoms. 889 conditional restraints added. Observations/parameters ratio is 4.10 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2022 (Rfree = 0.000) for 4417 atoms. Found 195 (195 requested) and removed 52 (103 requested) atoms. Cycle 37: After refmac, R = 0.1934 (Rfree = 0.000) for 4537 atoms. Found 164 (200 requested) and removed 26 (106 requested) atoms. Cycle 38: After refmac, R = 0.1918 (Rfree = 0.000) for 4661 atoms. Found 140 (206 requested) and removed 52 (109 requested) atoms. Cycle 39: After refmac, R = 0.1883 (Rfree = 0.000) for 4737 atoms. Found 131 (209 requested) and removed 64 (111 requested) atoms. Cycle 40: After refmac, R = 0.1877 (Rfree = 0.000) for 4772 atoms. Found 158 (211 requested) and removed 59 (112 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 1.85 1.51 NCS extension: 40 residues added (179 deleted due to clashes), 4914 seeds are put forward Round 1: 432 peptides, 6 chains. Longest chain 111 peptides. Score 0.870 Round 2: 435 peptides, 5 chains. Longest chain 112 peptides. Score 0.876 Round 3: 431 peptides, 7 chains. Longest chain 107 peptides. Score 0.865 Round 4: 434 peptides, 5 chains. Longest chain 112 peptides. Score 0.875 Round 5: 428 peptides, 7 chains. Longest chain 111 peptides. Score 0.863 Taking the results from Round 2 Chains 5, Residues 430, Estimated correctness of the model 98.9 % 5 chains (430 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 131 A and 135 A Built loop between residues 59 B and 62 B Built loop between residues 132 B and 135 B 2 chains (437 residues) following loop building 2 chains (437 residues) in sequence following loop building ------------------------------------------------------ 72462 reflections ( 99.59 % complete ) and 4311 restraints for refining 4405 atoms. 826 conditional restraints added. Observations/parameters ratio is 4.11 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2080 (Rfree = 0.000) for 4405 atoms. Found 194 (194 requested) and removed 31 (103 requested) atoms. Cycle 42: After refmac, R = 0.1955 (Rfree = 0.000) for 4548 atoms. Found 174 (201 requested) and removed 34 (107 requested) atoms. Cycle 43: After refmac, R = 0.1921 (Rfree = 0.000) for 4665 atoms. Found 144 (206 requested) and removed 62 (109 requested) atoms. Cycle 44: After refmac, R = 0.1904 (Rfree = 0.000) for 4726 atoms. Found 166 (209 requested) and removed 53 (111 requested) atoms. Cycle 45: After refmac, R = 0.1924 (Rfree = 0.000) for 4809 atoms. Found 161 (212 requested) and removed 95 (113 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 1.85 1.51 NCS extension: 0 residues added, 4875 seeds are put forward Round 1: 436 peptides, 5 chains. Longest chain 112 peptides. Score 0.877 Round 2: 436 peptides, 5 chains. Longest chain 112 peptides. Score 0.877 Round 3: 433 peptides, 8 chains. Longest chain 108 peptides. Score 0.863 Round 4: 435 peptides, 7 chains. Longest chain 108 peptides. Score 0.868 Round 5: 438 peptides, 6 chains. Longest chain 111 peptides. Score 0.874 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 5, Residues 431, Estimated correctness of the model 98.9 % 5 chains (431 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 132 A and 135 A Built loop between residues 59 B and 62 B Built loop between residues 131 B and 135 B 2 chains (438 residues) following loop building 2 chains (438 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 72462 reflections ( 99.59 % complete ) and 3493 restraints for refining 3409 atoms. Observations/parameters ratio is 5.31 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2521 (Rfree = 0.000) for 3409 atoms. Found 146 (146 requested) and removed 0 (146 requested) atoms. Cycle 47: After refmac, R = 0.2154 (Rfree = 0.000) for 3409 atoms. Found 120 (153 requested) and removed 0 (83 requested) atoms. Cycle 48: After refmac, R = 0.1966 (Rfree = 0.000) for 3409 atoms. Found 58 (158 requested) and removed 2 (86 requested) atoms. Cycle 49: After refmac, R = 0.1868 (Rfree = 0.000) for 3409 atoms. Found 34 (161 requested) and removed 4 (87 requested) atoms. Writing output files ... Normal termination of warpNtrace Mon 24 Dec 08:36:22 GMT 2018 Job finished. TimeTaking 68.49 Used memory is bytes: 8976448