null Mon 24 Dec 00:35:26 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 2o8q-3.2-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2o8q-3.2-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2o8q-3.2-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2o8q-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/2o8q-3.2-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2o8q-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 ============================================================ Mon 24 Dec 00:35:30 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/2o8q-3.2-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2o8q-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 287 and 0 Target number of residues in the AU: 287 Target solvent content: 0.6092 Checking the provided sequence file Detected sequence length: 134 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 268 Adjusted target solvent content: 0.64 Input MTZ file: 2o8q-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: 94 Cell parameters: 103.170 103.170 74.680 90.000 90.000 90.000 Input sequence file: 2o8q-3.2-parrot-mrncs.fasta_lf Building free atoms model in initial map for 2144 target number of atoms Had to go as low as 0.80 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: 29.026 3.200 Wilson plot Bfac: 56.34 6965 reflections ( 98.78 % complete ) and 0 restraints for refining 2366 atoms. Observations/parameters ratio is 0.74 ------------------------------------------------------ Starting model: R = 0.2946 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2520 (Rfree = 0.000) for 2366 atoms. Found 21 (21 requested) and removed 10 (10 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 3.12 2.58 Search for helices and strands: 0 residues in 0 chains, 2401 seeds are put forward NCS extension: 0 residues added, 2401 seeds are put forward Round 1: 182 peptides, 21 chains. Longest chain 17 peptides. Score 0.580 Round 2: 206 peptides, 18 chains. Longest chain 36 peptides. Score 0.688 Round 3: 208 peptides, 17 chains. Longest chain 44 peptides. Score 0.705 Round 4: 218 peptides, 14 chains. Longest chain 72 peptides. Score 0.760 Round 5: 217 peptides, 14 chains. Longest chain 29 peptides. Score 0.758 Taking the results from Round 4 Chains 18, Residues 204, Estimated correctness of the model 76.9 % 4 chains (95 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 36 A and 43 A 16 chains (204 residues) following loop building 3 chains (101 residues) in sequence following loop building ------------------------------------------------------ 6965 reflections ( 98.78 % complete ) and 3010 restraints for refining 1976 atoms. 1821 conditional restraints added. Observations/parameters ratio is 0.88 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2866 (Rfree = 0.000) for 1976 atoms. Found 17 (17 requested) and removed 22 (8 requested) atoms. Cycle 2: After refmac, R = 0.2685 (Rfree = 0.000) for 1930 atoms. Found 17 (17 requested) and removed 18 (8 requested) atoms. Cycle 3: After refmac, R = 0.2537 (Rfree = 0.000) for 1914 atoms. Found 15 (16 requested) and removed 14 (8 requested) atoms. Cycle 4: After refmac, R = 0.2388 (Rfree = 0.000) for 1906 atoms. Found 11 (16 requested) and removed 12 (8 requested) atoms. Cycle 5: After refmac, R = 0.2339 (Rfree = 0.000) for 1894 atoms. Found 7 (16 requested) and removed 11 (8 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 3.06 2.53 Search for helices and strands: 0 residues in 0 chains, 1939 seeds are put forward NCS extension: 37 residues added (16 deleted due to clashes), 1976 seeds are put forward Round 1: 201 peptides, 17 chains. Longest chain 33 peptides. Score 0.688 Round 2: 223 peptides, 16 chains. Longest chain 32 peptides. Score 0.749 Round 3: 220 peptides, 12 chains. Longest chain 43 peptides. Score 0.784 Round 4: 224 peptides, 15 chains. Longest chain 43 peptides. Score 0.762 Round 5: 217 peptides, 16 chains. Longest chain 30 peptides. Score 0.737 Taking the results from Round 3 Chains 17, Residues 208, Estimated correctness of the model 80.9 % 5 chains (118 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 19 A and 26 A 15 chains (211 residues) following loop building 4 chains (124 residues) in sequence following loop building ------------------------------------------------------ 6965 reflections ( 98.78 % complete ) and 2713 restraints for refining 1957 atoms. 1313 conditional restraints added. Observations/parameters ratio is 0.89 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2754 (Rfree = 0.000) for 1957 atoms. Found 15 (15 requested) and removed 23 (8 requested) atoms. Cycle 7: After refmac, R = 0.2570 (Rfree = 0.000) for 1941 atoms. Found 15 (15 requested) and removed 19 (8 requested) atoms. Cycle 8: After refmac, R = 0.2469 (Rfree = 0.000) for 1926 atoms. Found 15 (15 requested) and removed 10 (8 requested) atoms. Cycle 9: After refmac, R = 0.2347 (Rfree = 0.000) for 1925 atoms. Found 7 (14 requested) and removed 8 (8 requested) atoms. Cycle 10: After refmac, R = 0.2267 (Rfree = 0.000) for 1920 atoms. Found 6 (14 requested) and removed 8 (8 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 3.08 2.54 Search for helices and strands: 0 residues in 0 chains, 1947 seeds are put forward NCS extension: 37 residues added (7 deleted due to clashes), 1984 seeds are put forward Round 1: 208 peptides, 20 chains. Longest chain 33 peptides. Score 0.669 Round 2: 225 peptides, 15 chains. Longest chain 57 peptides. Score 0.764 Round 3: 212 peptides, 17 chains. Longest chain 47 peptides. Score 0.714 Round 4: 217 peptides, 13 chains. Longest chain 71 peptides. Score 0.768 Round 5: 223 peptides, 14 chains. Longest chain 35 peptides. Score 0.770 Taking the results from Round 5 Chains 15, Residues 209, Estimated correctness of the model 78.6 % 5 chains (121 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 71 B and 74 B 14 chains (211 residues) following loop building 4 chains (123 residues) in sequence following loop building ------------------------------------------------------ 6965 reflections ( 98.78 % complete ) and 2795 restraints for refining 1957 atoms. 1417 conditional restraints added. Observations/parameters ratio is 0.89 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2630 (Rfree = 0.000) for 1957 atoms. Found 12 (14 requested) and removed 19 (8 requested) atoms. Cycle 12: After refmac, R = 0.2605 (Rfree = 0.000) for 1937 atoms. Found 13 (13 requested) and removed 12 (8 requested) atoms. Cycle 13: After refmac, R = 0.2339 (Rfree = 0.000) for 1927 atoms. Found 11 (13 requested) and removed 12 (8 requested) atoms. Cycle 14: After refmac, R = 0.2188 (Rfree = 0.000) for 1922 atoms. Found 7 (13 requested) and removed 10 (8 requested) atoms. Cycle 15: After refmac, R = 0.2376 (Rfree = 0.000) for 1914 atoms. Found 12 (12 requested) and removed 14 (8 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 3.05 2.52 Search for helices and strands: 0 residues in 0 chains, 1968 seeds are put forward NCS extension: 27 residues added (5 deleted due to clashes), 1995 seeds are put forward Round 1: 210 peptides, 15 chains. Longest chain 41 peptides. Score 0.732 Round 2: 223 peptides, 17 chains. Longest chain 38 peptides. Score 0.739 Round 3: 226 peptides, 12 chains. Longest chain 82 peptides. Score 0.795 Round 4: 223 peptides, 16 chains. Longest chain 35 peptides. Score 0.749 Round 5: 226 peptides, 14 chains. Longest chain 51 peptides. Score 0.776 Taking the results from Round 3 Chains 16, Residues 214, Estimated correctness of the model 82.7 % 5 chains (130 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 34 A and 41 A Built loop between residues 80 A and 84 A Built loop between residues 50 B and 56 B 11 chains (222 residues) following loop building 2 chains (144 residues) in sequence following loop building ------------------------------------------------------ 6965 reflections ( 98.78 % complete ) and 2658 restraints for refining 1957 atoms. 1211 conditional restraints added. Observations/parameters ratio is 0.89 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2767 (Rfree = 0.000) for 1957 atoms. Found 12 (12 requested) and removed 23 (8 requested) atoms. Cycle 17: After refmac, R = 0.2339 (Rfree = 0.000) for 1939 atoms. Found 12 (12 requested) and removed 11 (8 requested) atoms. Cycle 18: After refmac, R = 0.2309 (Rfree = 0.000) for 1936 atoms. Found 11 (11 requested) and removed 13 (8 requested) atoms. Cycle 19: After refmac, R = 0.2283 (Rfree = 0.000) for 1930 atoms. Found 11 (11 requested) and removed 10 (8 requested) atoms. Cycle 20: After refmac, R = 0.2211 (Rfree = 0.000) for 1929 atoms. Found 11 (11 requested) and removed 11 (8 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 3.06 2.53 Search for helices and strands: 0 residues in 0 chains, 1970 seeds are put forward NCS extension: 5 residues added (3 deleted due to clashes), 1975 seeds are put forward Round 1: 209 peptides, 18 chains. Longest chain 32 peptides. Score 0.696 Round 2: 221 peptides, 13 chains. Longest chain 69 peptides. Score 0.776 Round 3: 217 peptides, 15 chains. Longest chain 31 peptides. Score 0.748 Round 4: 224 peptides, 15 chains. Longest chain 40 peptides. Score 0.762 Round 5: 219 peptides, 14 chains. Longest chain 54 peptides. Score 0.762 Taking the results from Round 2 Chains 14, Residues 208, Estimated correctness of the model 79.6 % 3 chains (119 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 50 A and 56 A 13 chains (213 residues) following loop building 2 chains (124 residues) in sequence following loop building ------------------------------------------------------ 6965 reflections ( 98.78 % complete ) and 2810 restraints for refining 1957 atoms. 1443 conditional restraints added. Observations/parameters ratio is 0.89 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2454 (Rfree = 0.000) for 1957 atoms. Found 10 (10 requested) and removed 18 (8 requested) atoms. Cycle 22: After refmac, R = 0.2299 (Rfree = 0.000) for 1937 atoms. Found 10 (10 requested) and removed 13 (8 requested) atoms. Cycle 23: After refmac, R = 0.2184 (Rfree = 0.000) for 1923 atoms. Found 10 (10 requested) and removed 8 (8 requested) atoms. Cycle 24: After refmac, R = 0.2134 (Rfree = 0.000) for 1922 atoms. Found 9 (9 requested) and removed 12 (8 requested) atoms. Cycle 25: After refmac, R = 0.2096 (Rfree = 0.000) for 1918 atoms. Found 9 (9 requested) and removed 10 (8 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 3.03 2.50 Search for helices and strands: 0 residues in 0 chains, 1945 seeds are put forward NCS extension: 82 residues added (31 deleted due to clashes), 2027 seeds are put forward Round 1: 203 peptides, 19 chains. Longest chain 35 peptides. Score 0.668 Round 2: 217 peptides, 16 chains. Longest chain 32 peptides. Score 0.737 Round 3: 223 peptides, 18 chains. Longest chain 30 peptides. Score 0.728 Round 4: 206 peptides, 16 chains. Longest chain 40 peptides. Score 0.712 Round 5: 217 peptides, 15 chains. Longest chain 41 peptides. Score 0.748 Taking the results from Round 5 Chains 17, Residues 202, Estimated correctness of the model 74.7 % 6 chains (137 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 48 B and 57 B Built loop between residues 79 B and 82 B Built loop between residues 90 B and 96 B 12 chains (214 residues) following loop building 3 chains (152 residues) in sequence following loop building ------------------------------------------------------ 6965 reflections ( 98.78 % complete ) and 2609 restraints for refining 1973 atoms. 1125 conditional restraints added. Observations/parameters ratio is 0.88 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2552 (Rfree = 0.000) for 1973 atoms. Found 8 (8 requested) and removed 21 (8 requested) atoms. Cycle 27: After refmac, R = 0.2443 (Rfree = 0.000) for 1948 atoms. Found 8 (8 requested) and removed 18 (8 requested) atoms. Cycle 28: After refmac, R = 0.2465 (Rfree = 0.000) for 1932 atoms. Found 8 (8 requested) and removed 14 (8 requested) atoms. Cycle 29: After refmac, R = 0.2171 (Rfree = 0.000) for 1921 atoms. Found 8 (8 requested) and removed 12 (8 requested) atoms. Cycle 30: After refmac, R = 0.2143 (Rfree = 0.000) for 1917 atoms. Found 8 (8 requested) and removed 8 (8 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 3.06 2.53 Search for helices and strands: 0 residues in 0 chains, 1936 seeds are put forward NCS extension: 72 residues added (65 deleted due to clashes), 2008 seeds are put forward Round 1: 213 peptides, 15 chains. Longest chain 39 peptides. Score 0.739 Round 2: 221 peptides, 12 chains. Longest chain 61 peptides. Score 0.786 Round 3: 210 peptides, 15 chains. Longest chain 39 peptides. Score 0.732 Round 4: 226 peptides, 13 chains. Longest chain 60 peptides. Score 0.785 Round 5: 231 peptides, 13 chains. Longest chain 50 peptides. Score 0.794 Taking the results from Round 5 Chains 15, Residues 218, Estimated correctness of the model 82.5 % 5 chains (119 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 61 A and 64 A 14 chains (220 residues) following loop building 4 chains (121 residues) in sequence following loop building ------------------------------------------------------ 6965 reflections ( 98.78 % complete ) and 2762 restraints for refining 1957 atoms. 1368 conditional restraints added. Observations/parameters ratio is 0.89 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2536 (Rfree = 0.000) for 1957 atoms. Found 8 (8 requested) and removed 15 (8 requested) atoms. Cycle 32: After refmac, R = 0.2454 (Rfree = 0.000) for 1941 atoms. Found 8 (8 requested) and removed 9 (8 requested) atoms. Cycle 33: After refmac, R = 0.2270 (Rfree = 0.000) for 1937 atoms. Found 8 (8 requested) and removed 13 (8 requested) atoms. Cycle 34: After refmac, R = 0.2207 (Rfree = 0.000) for 1922 atoms. Found 8 (8 requested) and removed 9 (8 requested) atoms. Cycle 35: After refmac, R = 0.2154 (Rfree = 0.000) for 1918 atoms. Found 8 (8 requested) and removed 11 (8 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 3.07 2.53 Search for helices and strands: 0 residues in 0 chains, 1960 seeds are put forward NCS extension: 74 residues added (2 deleted due to clashes), 2034 seeds are put forward Round 1: 200 peptides, 18 chains. Longest chain 30 peptides. Score 0.673 Round 2: 212 peptides, 18 chains. Longest chain 30 peptides. Score 0.703 Round 3: 215 peptides, 15 chains. Longest chain 31 peptides. Score 0.743 Round 4: 214 peptides, 14 chains. Longest chain 45 peptides. Score 0.752 Round 5: 199 peptides, 19 chains. Longest chain 31 peptides. Score 0.657 Taking the results from Round 4 Chains 18, Residues 200, Estimated correctness of the model 75.4 % 4 chains (101 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 49 A and 57 A 17 chains (207 residues) following loop building 3 chains (108 residues) in sequence following loop building ------------------------------------------------------ 6965 reflections ( 98.78 % complete ) and 3006 restraints for refining 1956 atoms. 1715 conditional restraints added. Observations/parameters ratio is 0.89 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2651 (Rfree = 0.000) for 1956 atoms. Found 8 (8 requested) and removed 18 (8 requested) atoms. Cycle 37: After refmac, R = 0.2509 (Rfree = 0.000) for 1939 atoms. Found 8 (8 requested) and removed 13 (8 requested) atoms. Cycle 38: After refmac, R = 0.2461 (Rfree = 0.000) for 1924 atoms. Found 8 (8 requested) and removed 11 (8 requested) atoms. Cycle 39: After refmac, R = 0.2282 (Rfree = 0.000) for 1917 atoms. Found 8 (8 requested) and removed 14 (8 requested) atoms. Cycle 40: After refmac, R = 0.2210 (Rfree = 0.000) for 1910 atoms. Found 4 (8 requested) and removed 11 (8 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 3.05 2.52 Search for helices and strands: 0 residues in 0 chains, 1949 seeds are put forward NCS extension: 60 residues added (68 deleted due to clashes), 2009 seeds are put forward Round 1: 199 peptides, 18 chains. Longest chain 26 peptides. Score 0.670 Round 2: 213 peptides, 15 chains. Longest chain 41 peptides. Score 0.739 Round 3: 216 peptides, 16 chains. Longest chain 31 peptides. Score 0.735 Round 4: 221 peptides, 17 chains. Longest chain 38 peptides. Score 0.735 Round 5: 226 peptides, 16 chains. Longest chain 31 peptides. Score 0.756 Taking the results from Round 5 Chains 19, Residues 210, Estimated correctness of the model 76.1 % 4 chains (84 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 48 A and 57 A Built loop between residues 79 B and 82 B 14 chains (215 residues) following loop building 2 chains (94 residues) in sequence following loop building ------------------------------------------------------ 6965 reflections ( 98.78 % complete ) and 3057 restraints for refining 1957 atoms. 1813 conditional restraints added. Observations/parameters ratio is 0.89 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2678 (Rfree = 0.000) for 1957 atoms. Found 8 (8 requested) and removed 27 (8 requested) atoms. Cycle 42: After refmac, R = 0.2448 (Rfree = 0.000) for 1926 atoms. Found 8 (8 requested) and removed 14 (8 requested) atoms. Cycle 43: After refmac, R = 0.2523 (Rfree = 0.000) for 1911 atoms. Found 8 (8 requested) and removed 14 (8 requested) atoms. Cycle 44: After refmac, R = 0.2353 (Rfree = 0.000) for 1895 atoms. Found 8 (8 requested) and removed 11 (8 requested) atoms. Cycle 45: After refmac, R = 0.2247 (Rfree = 0.000) for 1890 atoms. Found 8 (8 requested) and removed 10 (8 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 3.04 2.51 Search for helices and strands: 0 residues in 0 chains, 1936 seeds are put forward NCS extension: 29 residues added (65 deleted due to clashes), 1965 seeds are put forward Round 1: 199 peptides, 24 chains. Longest chain 21 peptides. Score 0.590 Round 2: 204 peptides, 17 chains. Longest chain 31 peptides. Score 0.695 Round 3: 208 peptides, 19 chains. Longest chain 28 peptides. Score 0.681 Round 4: 211 peptides, 21 chains. Longest chain 25 peptides. Score 0.664 Round 5: 221 peptides, 19 chains. Longest chain 30 peptides. Score 0.713 Taking the results from Round 5 Last building cycle: Chain fragments will be rearranged Chains 22, Residues 202, Estimated correctness of the model 67.9 % 5 chains (74 residues) have been docked in sequence Sequence coverage is 36 % Consider running further cycles of model building using 2o8q-3_warpNtrace.pdb as input Building loops using Loopy2018 Built loop between residues 35 A and 39 A Built loop between residues 42 A and 54 A Built loop between residues 80 A and 83 A 18 chains (211 residues) following loop building 2 chains (90 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. No atom update. 6965 reflections ( 98.78 % complete ) and 3032 restraints for refining 1957 atoms. 1900 conditional restraints added. Observations/parameters ratio is 0.89 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2898 (Rfree = 0.000) for 1957 atoms. Found 0 (8 requested) and removed 8 (8 requested) atoms. Cycle 47: After refmac, R = 0.2764 (Rfree = 0.000) for 1938 atoms. Found 0 (8 requested) and removed 8 (8 requested) atoms. Cycle 48: After refmac, R = 0.2573 (Rfree = 0.000) for 1926 atoms. Found 0 (8 requested) and removed 8 (8 requested) atoms. Cycle 49: After refmac, R = 0.2641 (Rfree = 0.000) for 1916 atoms. Found 0 (8 requested) and removed 8 (8 requested) atoms. Writing output files ... Normal termination of warpNtrace Mon 24 Dec 01:06:00 GMT 2018 Job finished. TimeTaking 30.57 Used memory is bytes: 16291072