Mon 24 Dec 01:00:54 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 2ig6-3.2-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2ig6-3.2-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2ig6-3.2-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2ig6-3.2-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/2ig6-3.2-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2ig6-3.2-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 01:00:58 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/mrncs/ArpWArp/wArpResults/WorkingDir/2ig6-3.2-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2ig6-3.2-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 260 and 0 Target number of residues in the AU: 260 Target solvent content: 0.6218 Checking the provided sequence file Detected sequence length: 150 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 300 Adjusted target solvent content: 0.56 Input MTZ file: 2ig6-3.2-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: 19 Cell parameters: 52.413 65.299 108.709 90.000 90.000 90.000 Input sequence file: 2ig6-3.2-parrot-mrncs.fasta_lf Building free atoms model in initial map for 2400 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 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: 55.977 3.200 Wilson plot Bfac: 61.93 6415 reflections ( 97.91 % complete ) and 0 restraints for refining 2649 atoms. Observations/parameters ratio is 0.61 ------------------------------------------------------ Starting model: R = 0.3105 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2363 (Rfree = 0.000) for 2649 atoms. Found 22 (23 requested) and removed 26 (11 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 3.11 2.87 Search for helices and strands: 0 residues in 0 chains, 2699 seeds are put forward NCS extension: 0 residues added, 2699 seeds are put forward Round 1: 190 peptides, 29 chains. Longest chain 16 peptides. Score 0.501 Round 2: 209 peptides, 23 chains. Longest chain 22 peptides. Score 0.653 Round 3: 226 peptides, 19 chains. Longest chain 29 peptides. Score 0.744 Round 4: 225 peptides, 17 chains. Longest chain 27 peptides. Score 0.763 Round 5: 236 peptides, 17 chains. Longest chain 34 peptides. Score 0.785 Taking the results from Round 5 Chains 19, Residues 219, Estimated correctness of the model 81.1 % 6 chains (139 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 64 A and 69 A Built loop between residues 66 B and 71 B 16 chains (224 residues) following loop building 4 chains (147 residues) in sequence following loop building ------------------------------------------------------ 6415 reflections ( 97.91 % complete ) and 3448 restraints for refining 2384 atoms. 1945 conditional restraints added. Observations/parameters ratio is 0.67 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2665 (Rfree = 0.000) for 2384 atoms. Found 21 (21 requested) and removed 24 (10 requested) atoms. Cycle 2: After refmac, R = 0.2359 (Rfree = 0.000) for 2344 atoms. Found 12 (21 requested) and removed 17 (10 requested) atoms. Cycle 3: After refmac, R = 0.2267 (Rfree = 0.000) for 2305 atoms. Found 10 (19 requested) and removed 10 (10 requested) atoms. Cycle 4: After refmac, R = 0.2184 (Rfree = 0.000) for 2295 atoms. Found 4 (19 requested) and removed 12 (10 requested) atoms. Cycle 5: After refmac, R = 0.2102 (Rfree = 0.000) for 2281 atoms. Found 5 (18 requested) and removed 10 (10 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 3.16 2.92 Search for helices and strands: 0 residues in 0 chains, 2341 seeds are put forward NCS extension: 50 residues added (10 deleted due to clashes), 2391 seeds are put forward Round 1: 221 peptides, 22 chains. Longest chain 52 peptides. Score 0.698 Round 2: 236 peptides, 18 chains. Longest chain 52 peptides. Score 0.775 Round 3: 241 peptides, 18 chains. Longest chain 47 peptides. Score 0.785 Round 4: 241 peptides, 18 chains. Longest chain 55 peptides. Score 0.785 Round 5: 250 peptides, 19 chains. Longest chain 37 peptides. Score 0.792 Taking the results from Round 5 Chains 22, Residues 231, Estimated correctness of the model 82.2 % 7 chains (162 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 39 B and 42 B Built loop between residues 103 B and 109 B 19 chains (236 residues) following loop building 5 chains (169 residues) in sequence following loop building ------------------------------------------------------ 6415 reflections ( 97.91 % complete ) and 2895 restraints for refining 2244 atoms. 1275 conditional restraints added. Observations/parameters ratio is 0.71 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2614 (Rfree = 0.000) for 2244 atoms. Found 18 (18 requested) and removed 26 (10 requested) atoms. Cycle 7: After refmac, R = 0.2321 (Rfree = 0.000) for 2215 atoms. Found 12 (18 requested) and removed 11 (10 requested) atoms. Cycle 8: After refmac, R = 0.2219 (Rfree = 0.000) for 2204 atoms. Found 9 (16 requested) and removed 9 (9 requested) atoms. Cycle 9: After refmac, R = 0.2127 (Rfree = 0.000) for 2200 atoms. Found 6 (16 requested) and removed 9 (9 requested) atoms. Cycle 10: After refmac, R = 0.2080 (Rfree = 0.000) for 2195 atoms. Found 5 (16 requested) and removed 9 (9 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 3.16 2.92 Search for helices and strands: 0 residues in 0 chains, 2253 seeds are put forward NCS extension: 80 residues added (30 deleted due to clashes), 2333 seeds are put forward Round 1: 230 peptides, 18 chains. Longest chain 36 peptides. Score 0.763 Round 2: 239 peptides, 19 chains. Longest chain 35 peptides. Score 0.771 Round 3: 240 peptides, 14 chains. Longest chain 43 peptides. Score 0.819 Round 4: 227 peptides, 17 chains. Longest chain 41 peptides. Score 0.767 Round 5: 233 peptides, 14 chains. Longest chain 43 peptides. Score 0.807 Taking the results from Round 3 Chains 22, Residues 226, Estimated correctness of the model 86.2 % 8 chains (147 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 64 A and 71 A Built loop between residues 34 B and 42 B Built loop between residues 54 B and 64 B Built loop between residues 85 B and 91 B 13 chains (242 residues) following loop building 4 chains (174 residues) in sequence following loop building ------------------------------------------------------ 6415 reflections ( 97.91 % complete ) and 2763 restraints for refining 2218 atoms. 1110 conditional restraints added. Observations/parameters ratio is 0.72 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2579 (Rfree = 0.000) for 2218 atoms. Found 15 (15 requested) and removed 40 (9 requested) atoms. Cycle 12: After refmac, R = 0.2275 (Rfree = 0.000) for 2179 atoms. Found 15 (15 requested) and removed 17 (9 requested) atoms. Cycle 13: After refmac, R = 0.2138 (Rfree = 0.000) for 2168 atoms. Found 13 (14 requested) and removed 15 (9 requested) atoms. Cycle 14: After refmac, R = 0.2034 (Rfree = 0.000) for 2162 atoms. Found 9 (14 requested) and removed 9 (9 requested) atoms. Cycle 15: After refmac, R = 0.1997 (Rfree = 0.000) for 2161 atoms. Found 4 (14 requested) and removed 9 (9 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 3.16 2.92 Search for helices and strands: 0 residues in 0 chains, 2219 seeds are put forward NCS extension: 36 residues added (34 deleted due to clashes), 2255 seeds are put forward Round 1: 231 peptides, 19 chains. Longest chain 36 peptides. Score 0.755 Round 2: 240 peptides, 14 chains. Longest chain 35 peptides. Score 0.819 Round 3: 237 peptides, 18 chains. Longest chain 37 peptides. Score 0.777 Round 4: 223 peptides, 14 chains. Longest chain 43 peptides. Score 0.789 Round 5: 229 peptides, 19 chains. Longest chain 36 peptides. Score 0.750 Taking the results from Round 2 Chains 18, Residues 226, Estimated correctness of the model 86.2 % 7 chains (165 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 66 A and 71 A Built loop between residues 103 A and 108 A Built loop between residues 39 B and 42 B Built loop between residues 104 B and 115 B 12 chains (242 residues) following loop building 3 chains (185 residues) in sequence following loop building ------------------------------------------------------ 6415 reflections ( 97.91 % complete ) and 2845 restraints for refining 2256 atoms. 1117 conditional restraints added. Observations/parameters ratio is 0.71 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2401 (Rfree = 0.000) for 2256 atoms. Found 13 (14 requested) and removed 16 (10 requested) atoms. Cycle 17: After refmac, R = 0.2182 (Rfree = 0.000) for 2241 atoms. Found 14 (14 requested) and removed 12 (10 requested) atoms. Cycle 18: After refmac, R = 0.2081 (Rfree = 0.000) for 2240 atoms. Found 6 (13 requested) and removed 10 (10 requested) atoms. Cycle 19: After refmac, R = 0.1962 (Rfree = 0.000) for 2235 atoms. Found 3 (13 requested) and removed 10 (10 requested) atoms. Cycle 20: After refmac, R = 0.2080 (Rfree = 0.000) for 2223 atoms. Found 12 (12 requested) and removed 9 (9 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 3.20 2.95 Search for helices and strands: 0 residues in 0 chains, 2267 seeds are put forward NCS extension: 27 residues added (25 deleted due to clashes), 2294 seeds are put forward Round 1: 228 peptides, 17 chains. Longest chain 65 peptides. Score 0.769 Round 2: 226 peptides, 14 chains. Longest chain 35 peptides. Score 0.795 Round 3: 229 peptides, 13 chains. Longest chain 78 peptides. Score 0.810 Round 4: 231 peptides, 17 chains. Longest chain 29 peptides. Score 0.775 Round 5: 232 peptides, 17 chains. Longest chain 36 peptides. Score 0.777 Taking the results from Round 3 Chains 15, Residues 216, Estimated correctness of the model 84.9 % 4 chains (140 residues) have been docked in sequence Building loops using Loopy2018 15 chains (216 residues) following loop building 4 chains (140 residues) in sequence following loop building ------------------------------------------------------ 6415 reflections ( 97.91 % complete ) and 3248 restraints for refining 2191 atoms. 1798 conditional restraints added. Observations/parameters ratio is 0.73 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2451 (Rfree = 0.000) for 2191 atoms. Found 11 (11 requested) and removed 20 (9 requested) atoms. Cycle 22: After refmac, R = 0.2213 (Rfree = 0.000) for 2178 atoms. Found 8 (11 requested) and removed 10 (9 requested) atoms. Cycle 23: After refmac, R = 0.2091 (Rfree = 0.000) for 2174 atoms. Found 3 (11 requested) and removed 9 (9 requested) atoms. Cycle 24: After refmac, R = 0.2041 (Rfree = 0.000) for 2167 atoms. Found 8 (10 requested) and removed 11 (9 requested) atoms. Cycle 25: After refmac, R = 0.2013 (Rfree = 0.000) for 2162 atoms. Found 5 (10 requested) and removed 9 (9 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 3.18 2.93 Search for helices and strands: 0 residues in 0 chains, 2225 seeds are put forward NCS extension: 73 residues added (58 deleted due to clashes), 2298 seeds are put forward Round 1: 216 peptides, 19 chains. Longest chain 31 peptides. Score 0.721 Round 2: 232 peptides, 18 chains. Longest chain 37 peptides. Score 0.767 Round 3: 226 peptides, 19 chains. Longest chain 30 peptides. Score 0.744 Round 4: 242 peptides, 17 chains. Longest chain 38 peptides. Score 0.796 Round 5: 205 peptides, 20 chains. Longest chain 25 peptides. Score 0.681 Taking the results from Round 4 Chains 18, Residues 225, Estimated correctness of the model 82.8 % 6 chains (152 residues) have been docked in sequence Building loops using Loopy2018 18 chains (225 residues) following loop building 6 chains (152 residues) in sequence following loop building ------------------------------------------------------ 6415 reflections ( 97.91 % complete ) and 3071 restraints for refining 2202 atoms. 1515 conditional restraints added. Observations/parameters ratio is 0.73 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2615 (Rfree = 0.000) for 2202 atoms. Found 9 (9 requested) and removed 26 (9 requested) atoms. Cycle 27: After refmac, R = 0.2366 (Rfree = 0.000) for 2178 atoms. Found 9 (9 requested) and removed 11 (9 requested) atoms. Cycle 28: After refmac, R = 0.2242 (Rfree = 0.000) for 2175 atoms. Found 7 (9 requested) and removed 9 (9 requested) atoms. Cycle 29: After refmac, R = 0.2188 (Rfree = 0.000) for 2173 atoms. Found 3 (9 requested) and removed 9 (9 requested) atoms. Cycle 30: After refmac, R = 0.2138 (Rfree = 0.000) for 2166 atoms. Found 2 (9 requested) and removed 10 (9 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 3.16 2.92 Search for helices and strands: 0 residues in 0 chains, 2207 seeds are put forward NCS extension: 25 residues added (27 deleted due to clashes), 2232 seeds are put forward Round 1: 212 peptides, 16 chains. Longest chain 35 peptides. Score 0.746 Round 2: 219 peptides, 15 chains. Longest chain 44 peptides. Score 0.771 Round 3: 220 peptides, 18 chains. Longest chain 36 peptides. Score 0.741 Round 4: 223 peptides, 17 chains. Longest chain 42 peptides. Score 0.759 Round 5: 218 peptides, 20 chains. Longest chain 44 peptides. Score 0.714 Taking the results from Round 2 Chains 15, Residues 204, Estimated correctness of the model 78.8 % 4 chains (126 residues) have been docked in sequence Building loops using Loopy2018 15 chains (204 residues) following loop building 4 chains (126 residues) in sequence following loop building ------------------------------------------------------ 6415 reflections ( 97.91 % complete ) and 3472 restraints for refining 2190 atoms. 2146 conditional restraints added. Observations/parameters ratio is 0.73 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2538 (Rfree = 0.000) for 2190 atoms. Found 9 (9 requested) and removed 15 (9 requested) atoms. Cycle 32: After refmac, R = 0.2341 (Rfree = 0.000) for 2182 atoms. Found 9 (9 requested) and removed 9 (9 requested) atoms. Cycle 33: After refmac, R = 0.2260 (Rfree = 0.000) for 2182 atoms. Found 6 (9 requested) and removed 11 (9 requested) atoms. Cycle 34: After refmac, R = 0.2212 (Rfree = 0.000) for 2174 atoms. Found 5 (9 requested) and removed 9 (9 requested) atoms. Cycle 35: After refmac, R = 0.2164 (Rfree = 0.000) for 2170 atoms. Found 4 (9 requested) and removed 11 (9 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 3.15 2.91 Search for helices and strands: 0 residues in 0 chains, 2206 seeds are put forward NCS extension: 12 residues added (15 deleted due to clashes), 2218 seeds are put forward Round 1: 195 peptides, 17 chains. Longest chain 31 peptides. Score 0.692 Round 2: 204 peptides, 18 chains. Longest chain 37 peptides. Score 0.703 Round 3: 208 peptides, 17 chains. Longest chain 34 peptides. Score 0.725 Round 4: 197 peptides, 15 chains. Longest chain 44 peptides. Score 0.722 Round 5: 193 peptides, 19 chains. Longest chain 18 peptides. Score 0.660 Taking the results from Round 3 Chains 18, Residues 191, Estimated correctness of the model 70.3 % 4 chains (82 residues) have been docked in sequence Building loops using Loopy2018 18 chains (191 residues) following loop building 4 chains (82 residues) in sequence following loop building ------------------------------------------------------ 6415 reflections ( 97.91 % complete ) and 3882 restraints for refining 2191 atoms. 2759 conditional restraints added. Observations/parameters ratio is 0.73 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2718 (Rfree = 0.000) for 2191 atoms. Found 9 (9 requested) and removed 15 (9 requested) atoms. Cycle 37: After refmac, R = 0.2454 (Rfree = 0.000) for 2181 atoms. Found 8 (9 requested) and removed 12 (9 requested) atoms. Cycle 38: After refmac, R = 0.2363 (Rfree = 0.000) for 2173 atoms. Found 8 (9 requested) and removed 9 (9 requested) atoms. Cycle 39: After refmac, R = 0.2317 (Rfree = 0.000) for 2168 atoms. Found 5 (9 requested) and removed 9 (9 requested) atoms. Cycle 40: After refmac, R = 0.2269 (Rfree = 0.000) for 2162 atoms. Found 5 (9 requested) and removed 9 (9 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 3.18 2.93 Search for helices and strands: 0 residues in 0 chains, 2212 seeds are put forward NCS extension: 40 residues added (11 deleted due to clashes), 2252 seeds are put forward Round 1: 195 peptides, 21 chains. Longest chain 24 peptides. Score 0.639 Round 2: 211 peptides, 19 chains. Longest chain 28 peptides. Score 0.709 Round 3: 211 peptides, 20 chains. Longest chain 26 peptides. Score 0.696 Round 4: 218 peptides, 16 chains. Longest chain 34 peptides. Score 0.759 Round 5: 202 peptides, 22 chains. Longest chain 24 peptides. Score 0.646 Taking the results from Round 4 Chains 16, Residues 202, Estimated correctness of the model 76.7 % 2 chains (57 residues) have been docked in sequence Building loops using Loopy2018 16 chains (202 residues) following loop building 2 chains (57 residues) in sequence following loop building ------------------------------------------------------ 6415 reflections ( 97.91 % complete ) and 4135 restraints for refining 2190 atoms. 3102 conditional restraints added. Observations/parameters ratio is 0.73 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2662 (Rfree = 0.000) for 2190 atoms. Found 9 (9 requested) and removed 17 (9 requested) atoms. Cycle 42: After refmac, R = 0.2483 (Rfree = 0.000) for 2179 atoms. Found 8 (9 requested) and removed 9 (9 requested) atoms. Cycle 43: After refmac, R = 0.2384 (Rfree = 0.000) for 2178 atoms. Found 4 (9 requested) and removed 9 (9 requested) atoms. Cycle 44: After refmac, R = 0.2345 (Rfree = 0.000) for 2172 atoms. Found 9 (9 requested) and removed 9 (9 requested) atoms. Cycle 45: After refmac, R = 0.2301 (Rfree = 0.000) for 2172 atoms. Found 2 (9 requested) and removed 10 (9 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 3.18 2.93 Search for helices and strands: 0 residues in 0 chains, 2212 seeds are put forward NCS extension: 38 residues added (26 deleted due to clashes), 2250 seeds are put forward Round 1: 181 peptides, 20 chains. Longest chain 19 peptides. Score 0.610 Round 2: 189 peptides, 19 chains. Longest chain 20 peptides. Score 0.649 Round 3: 184 peptides, 19 chains. Longest chain 30 peptides. Score 0.634 Round 4: 198 peptides, 16 chains. Longest chain 28 peptides. Score 0.713 Round 5: 210 peptides, 19 chains. Longest chain 28 peptides. Score 0.706 Taking the results from Round 4 Last building cycle: Chain fragments will be rearranged Chains 19, Residues 182, Estimated correctness of the model 67.9 % 4 chains (67 residues) have been docked in sequence Sequence coverage is 36 % Consider running further cycles of model building using 2ig6-3_warpNtrace.pdb as input Building loops using Loopy2018 Built loop between residues 103 A and 115 A 18 chains (191 residues) following loop building 3 chains (78 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. No atom update. 6415 reflections ( 97.91 % complete ) and 3860 restraints for refining 2191 atoms. 2814 conditional restraints added. Observations/parameters ratio is 0.73 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2698 (Rfree = 0.000) for 2191 atoms. Found 0 (9 requested) and removed 3 (9 requested) atoms. Cycle 47: After refmac, R = 0.2605 (Rfree = 0.000) for 2185 atoms. Found 0 (9 requested) and removed 1 (9 requested) atoms. Cycle 48: After refmac, R = 0.2608 (Rfree = 0.000) for 2184 atoms. Found 0 (9 requested) and removed 0 (9 requested) atoms. Cycle 49: After refmac, R = 0.2665 (Rfree = 0.000) for 2183 atoms. TimeTaking 38.22