Mon 24 Dec 00:24:13 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 2nuj-2.0-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2nuj-2.0-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2nuj-2.0-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2nuj-2.0-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/2nuj-2.0-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2nuj-2.0-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 00:24:17 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/2nuj-2.0-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2nuj-2.0-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 429 and 0 Target number of residues in the AU: 429 Target solvent content: 0.5011 Checking the provided sequence file Detected sequence length: 163 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 326 Adjusted target solvent content: 0.62 Input MTZ file: 2nuj-2.0-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: 91 Cell parameters: 78.401 78.401 151.418 90.000 90.000 90.000 Input sequence file: 2nuj-2.0-parrot-mrncs.fasta_lf Building free atoms model in initial map for 2608 target number of atoms Had to go as low as 0.60 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: 78.401 2.000 Wilson plot Bfac: 23.60 32500 reflections ( 99.29 % complete ) and 0 restraints for refining 2902 atoms. Observations/parameters ratio is 2.80 ------------------------------------------------------ Starting model: R = 0.3381 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2852 (Rfree = 0.000) for 2902 atoms. Found 99 (99 requested) and removed 49 (49 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.11 1.79 NCS extension: 0 residues added, 2952 seeds are put forward Round 1: 264 peptides, 24 chains. Longest chain 33 peptides. Score 0.706 Round 2: 287 peptides, 17 chains. Longest chain 48 peptides. Score 0.805 Round 3: 295 peptides, 16 chains. Longest chain 47 peptides. Score 0.823 Round 4: 306 peptides, 9 chains. Longest chain 136 peptides. Score 0.879 Round 5: 309 peptides, 10 chains. Longest chain 91 peptides. Score 0.876 Taking the results from Round 4 Chains 9, Residues 297, Estimated correctness of the model 98.5 % 6 chains (267 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 118 A and 121 A Built loop between residues 138 A and 142 A Built loop between residues 15 B and 26 B 5 chains (309 residues) following loop building 3 chains (282 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 3110 restraints for refining 2893 atoms. 725 conditional restraints added. Observations/parameters ratio is 2.81 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2653 (Rfree = 0.000) for 2893 atoms. Found 99 (99 requested) and removed 54 (49 requested) atoms. Cycle 2: After refmac, R = 0.2338 (Rfree = 0.000) for 2912 atoms. Found 90 (98 requested) and removed 29 (50 requested) atoms. Cycle 3: After refmac, R = 0.2204 (Rfree = 0.000) for 2956 atoms. Found 84 (99 requested) and removed 24 (50 requested) atoms. Cycle 4: After refmac, R = 0.2122 (Rfree = 0.000) for 3005 atoms. Found 50 (101 requested) and removed 26 (51 requested) atoms. Cycle 5: After refmac, R = 0.2032 (Rfree = 0.000) for 3015 atoms. Found 60 (99 requested) and removed 23 (51 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.05 1.74 NCS extension: 38 residues added (119 deleted due to clashes), 3094 seeds are put forward Round 1: 311 peptides, 8 chains. Longest chain 123 peptides. Score 0.889 Round 2: 313 peptides, 7 chains. Longest chain 117 peptides. Score 0.896 Round 3: 314 peptides, 8 chains. Longest chain 123 peptides. Score 0.891 Round 4: 317 peptides, 6 chains. Longest chain 106 peptides. Score 0.904 Round 5: 313 peptides, 8 chains. Longest chain 123 peptides. Score 0.890 Taking the results from Round 4 Chains 8, Residues 311, Estimated correctness of the model 99.0 % 6 chains (308 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 21 A and 24 A Built loop between residues 68 A and 71 A Built loop between residues 22 B and 25 B Built loop between residues 54 B and 58 B 3 chains (318 residues) following loop building 3 chains (318 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 2786 restraints for refining 2876 atoms. 224 conditional restraints added. Observations/parameters ratio is 2.83 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2092 (Rfree = 0.000) for 2876 atoms. Found 94 (94 requested) and removed 32 (49 requested) atoms. Cycle 7: After refmac, R = 0.2007 (Rfree = 0.000) for 2936 atoms. Found 81 (96 requested) and removed 25 (50 requested) atoms. Cycle 8: After refmac, R = 0.1930 (Rfree = 0.000) for 2991 atoms. Found 71 (98 requested) and removed 40 (51 requested) atoms. Cycle 9: After refmac, R = 0.1913 (Rfree = 0.000) for 3015 atoms. Found 65 (97 requested) and removed 40 (51 requested) atoms. Cycle 10: After refmac, R = 0.1875 (Rfree = 0.000) for 3037 atoms. Found 79 (96 requested) and removed 42 (52 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.04 1.73 NCS extension: 0 residues added, 3079 seeds are put forward Round 1: 314 peptides, 7 chains. Longest chain 117 peptides. Score 0.896 Round 2: 317 peptides, 5 chains. Longest chain 139 peptides. Score 0.909 Round 3: 315 peptides, 7 chains. Longest chain 117 peptides. Score 0.897 Round 4: 315 peptides, 7 chains. Longest chain 117 peptides. Score 0.897 Round 5: 314 peptides, 7 chains. Longest chain 106 peptides. Score 0.896 Taking the results from Round 2 Chains 5, Residues 312, Estimated correctness of the model 99.1 % 5 chains (312 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 22 A and 25 A Built loop between residues 19 B and 22 B Built loop between residues 68 B and 71 B 2 chains (318 residues) following loop building 2 chains (318 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 2782 restraints for refining 2906 atoms. 218 conditional restraints added. Observations/parameters ratio is 2.80 ------------------------------------------------------ Cycle 11: After refmac, R = 0.1955 (Rfree = 0.000) for 2906 atoms. Found 89 (89 requested) and removed 26 (49 requested) atoms. Cycle 12: After refmac, R = 0.1904 (Rfree = 0.000) for 2965 atoms. Found 72 (91 requested) and removed 33 (50 requested) atoms. Cycle 13: After refmac, R = 0.1854 (Rfree = 0.000) for 2997 atoms. Found 77 (92 requested) and removed 35 (51 requested) atoms. Cycle 14: After refmac, R = 0.1833 (Rfree = 0.000) for 3036 atoms. Found 68 (94 requested) and removed 46 (52 requested) atoms. Cycle 15: After refmac, R = 0.1828 (Rfree = 0.000) for 3051 atoms. Found 71 (92 requested) and removed 57 (52 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.04 1.73 NCS extension: 85 residues added (75 deleted due to clashes), 3152 seeds are put forward Round 1: 312 peptides, 6 chains. Longest chain 122 peptides. Score 0.900 Round 2: 314 peptides, 6 chains. Longest chain 117 peptides. Score 0.902 Round 3: 315 peptides, 6 chains. Longest chain 139 peptides. Score 0.902 Round 4: 314 peptides, 6 chains. Longest chain 117 peptides. Score 0.902 Round 5: 315 peptides, 6 chains. Longest chain 139 peptides. Score 0.902 Taking the results from Round 5 Chains 6, Residues 309, Estimated correctness of the model 99.0 % 5 chains (303 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 22 A and 26 A Built loop between residues 140 A and 150 A Built loop between residues 22 B and 25 B 2 chains (317 residues) following loop building 2 chains (317 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 2770 restraints for refining 2889 atoms. 211 conditional restraints added. Observations/parameters ratio is 2.81 ------------------------------------------------------ Cycle 16: After refmac, R = 0.1999 (Rfree = 0.000) for 2889 atoms. Found 84 (84 requested) and removed 28 (49 requested) atoms. Cycle 17: After refmac, R = 0.1931 (Rfree = 0.000) for 2940 atoms. Found 69 (86 requested) and removed 25 (50 requested) atoms. Cycle 18: After refmac, R = 0.1865 (Rfree = 0.000) for 2979 atoms. Found 66 (88 requested) and removed 24 (51 requested) atoms. Cycle 19: After refmac, R = 0.1825 (Rfree = 0.000) for 3015 atoms. Found 65 (89 requested) and removed 37 (51 requested) atoms. Cycle 20: After refmac, R = 0.1809 (Rfree = 0.000) for 3038 atoms. Found 62 (87 requested) and removed 48 (52 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.04 1.73 NCS extension: 83 residues added (77 deleted due to clashes), 3137 seeds are put forward Round 1: 314 peptides, 6 chains. Longest chain 117 peptides. Score 0.902 Round 2: 317 peptides, 4 chains. Longest chain 139 peptides. Score 0.914 Round 3: 316 peptides, 5 chains. Longest chain 138 peptides. Score 0.908 Round 4: 315 peptides, 5 chains. Longest chain 137 peptides. Score 0.907 Round 5: 313 peptides, 7 chains. Longest chain 117 peptides. Score 0.896 Taking the results from Round 2 Chains 4, Residues 313, Estimated correctness of the model 99.2 % 4 chains (313 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 22 A and 25 A Built loop between residues 68 B and 71 B 2 chains (317 residues) following loop building 2 chains (317 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 2761 restraints for refining 2884 atoms. 202 conditional restraints added. Observations/parameters ratio is 2.82 ------------------------------------------------------ Cycle 21: After refmac, R = 0.1954 (Rfree = 0.000) for 2884 atoms. Found 80 (80 requested) and removed 25 (49 requested) atoms. Cycle 22: After refmac, R = 0.1891 (Rfree = 0.000) for 2936 atoms. Found 73 (82 requested) and removed 27 (50 requested) atoms. Cycle 23: After refmac, R = 0.1840 (Rfree = 0.000) for 2978 atoms. Found 75 (84 requested) and removed 35 (51 requested) atoms. Cycle 24: After refmac, R = 0.1817 (Rfree = 0.000) for 3014 atoms. Found 69 (84 requested) and removed 42 (51 requested) atoms. Cycle 25: After refmac, R = 0.1807 (Rfree = 0.000) for 3037 atoms. Found 71 (83 requested) and removed 44 (52 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.04 1.73 NCS extension: 83 residues added (77 deleted due to clashes), 3149 seeds are put forward Round 1: 315 peptides, 4 chains. Longest chain 139 peptides. Score 0.912 Round 2: 316 peptides, 6 chains. Longest chain 139 peptides. Score 0.903 Round 3: 315 peptides, 5 chains. Longest chain 139 peptides. Score 0.907 Round 4: 313 peptides, 8 chains. Longest chain 112 peptides. Score 0.890 Round 5: 316 peptides, 4 chains. Longest chain 140 peptides. Score 0.913 Taking the results from Round 5 Chains 4, Residues 312, Estimated correctness of the model 99.2 % 4 chains (312 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 21 A and 24 A Built loop between residues 21 B and 24 B 2 chains (316 residues) following loop building 2 chains (316 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 2793 restraints for refining 2896 atoms. 239 conditional restraints added. Observations/parameters ratio is 2.81 ------------------------------------------------------ Cycle 26: After refmac, R = 0.1955 (Rfree = 0.000) for 2896 atoms. Found 77 (77 requested) and removed 31 (49 requested) atoms. Cycle 27: After refmac, R = 0.1883 (Rfree = 0.000) for 2937 atoms. Found 78 (78 requested) and removed 29 (50 requested) atoms. Cycle 28: After refmac, R = 0.1841 (Rfree = 0.000) for 2981 atoms. Found 80 (80 requested) and removed 35 (51 requested) atoms. Cycle 29: After refmac, R = 0.1827 (Rfree = 0.000) for 3025 atoms. Found 66 (80 requested) and removed 55 (51 requested) atoms. Cycle 30: After refmac, R = 0.1792 (Rfree = 0.000) for 3031 atoms. Found 76 (78 requested) and removed 42 (51 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.03 1.72 NCS extension: 80 residues added (80 deleted due to clashes), 3148 seeds are put forward Round 1: 317 peptides, 5 chains. Longest chain 139 peptides. Score 0.909 Round 2: 318 peptides, 5 chains. Longest chain 139 peptides. Score 0.910 Round 3: 317 peptides, 5 chains. Longest chain 139 peptides. Score 0.909 Round 4: 317 peptides, 6 chains. Longest chain 117 peptides. Score 0.904 Round 5: 313 peptides, 8 chains. Longest chain 106 peptides. Score 0.890 Taking the results from Round 2 Chains 5, Residues 313, Estimated correctness of the model 99.1 % 4 chains (293 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 68 A and 71 A 4 chains (315 residues) following loop building 3 chains (295 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 3020 restraints for refining 2893 atoms. 558 conditional restraints added. Observations/parameters ratio is 2.81 ------------------------------------------------------ Cycle 31: After refmac, R = 0.1966 (Rfree = 0.000) for 2893 atoms. Found 73 (73 requested) and removed 27 (49 requested) atoms. Cycle 32: After refmac, R = 0.1896 (Rfree = 0.000) for 2937 atoms. Found 65 (74 requested) and removed 17 (50 requested) atoms. Cycle 33: After refmac, R = 0.1867 (Rfree = 0.000) for 2979 atoms. Found 51 (75 requested) and removed 31 (51 requested) atoms. Cycle 34: After refmac, R = 0.1835 (Rfree = 0.000) for 2996 atoms. Found 58 (73 requested) and removed 25 (51 requested) atoms. Cycle 35: After refmac, R = 0.1825 (Rfree = 0.000) for 3025 atoms. Found 62 (74 requested) and removed 42 (51 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.04 1.73 NCS extension: 73 residues added (66 deleted due to clashes), 3120 seeds are put forward Round 1: 317 peptides, 5 chains. Longest chain 139 peptides. Score 0.909 Round 2: 317 peptides, 5 chains. Longest chain 139 peptides. Score 0.909 Round 3: 317 peptides, 6 chains. Longest chain 139 peptides. Score 0.904 Round 4: 318 peptides, 5 chains. Longest chain 139 peptides. Score 0.910 Round 5: 310 peptides, 7 chains. Longest chain 117 peptides. Score 0.893 Taking the results from Round 4 Chains 5, Residues 313, Estimated correctness of the model 99.1 % 4 chains (293 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 22 A and 25 A Built loop between residues 69 A and 72 A 3 chains (317 residues) following loop building 2 chains (297 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 2949 restraints for refining 2894 atoms. 473 conditional restraints added. Observations/parameters ratio is 2.81 ------------------------------------------------------ Cycle 36: After refmac, R = 0.1959 (Rfree = 0.000) for 2894 atoms. Found 69 (69 requested) and removed 23 (49 requested) atoms. Cycle 37: After refmac, R = 0.1884 (Rfree = 0.000) for 2937 atoms. Found 67 (70 requested) and removed 14 (50 requested) atoms. Cycle 38: After refmac, R = 0.1852 (Rfree = 0.000) for 2987 atoms. Found 56 (71 requested) and removed 32 (51 requested) atoms. Cycle 39: After refmac, R = 0.1810 (Rfree = 0.000) for 3009 atoms. Found 60 (70 requested) and removed 24 (51 requested) atoms. Cycle 40: After refmac, R = 0.1814 (Rfree = 0.000) for 3038 atoms. Found 63 (71 requested) and removed 40 (52 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.04 1.73 NCS extension: 76 residues added (84 deleted due to clashes), 3141 seeds are put forward Round 1: 315 peptides, 5 chains. Longest chain 139 peptides. Score 0.907 Round 2: 315 peptides, 5 chains. Longest chain 139 peptides. Score 0.907 Round 3: 315 peptides, 6 chains. Longest chain 126 peptides. Score 0.902 Round 4: 316 peptides, 4 chains. Longest chain 139 peptides. Score 0.913 Round 5: 313 peptides, 7 chains. Longest chain 126 peptides. Score 0.896 Taking the results from Round 4 Chains 4, Residues 312, Estimated correctness of the model 99.2 % 4 chains (312 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 22 A and 25 A Built loop between residues 22 B and 25 B 2 chains (316 residues) following loop building 2 chains (316 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 2816 restraints for refining 2914 atoms. 262 conditional restraints added. Observations/parameters ratio is 2.79 ------------------------------------------------------ Cycle 41: After refmac, R = 0.1949 (Rfree = 0.000) for 2914 atoms. Found 65 (65 requested) and removed 29 (49 requested) atoms. Cycle 42: After refmac, R = 0.1874 (Rfree = 0.000) for 2944 atoms. Found 67 (67 requested) and removed 16 (50 requested) atoms. Cycle 43: After refmac, R = 0.1845 (Rfree = 0.000) for 2993 atoms. Found 45 (67 requested) and removed 35 (51 requested) atoms. Cycle 44: After refmac, R = 0.1812 (Rfree = 0.000) for 2999 atoms. Found 60 (65 requested) and removed 30 (51 requested) atoms. Cycle 45: After refmac, R = 0.1810 (Rfree = 0.000) for 3021 atoms. Found 62 (66 requested) and removed 35 (51 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.04 1.73 NCS extension: 85 residues added (75 deleted due to clashes), 3137 seeds are put forward Round 1: 316 peptides, 4 chains. Longest chain 139 peptides. Score 0.913 Round 2: 315 peptides, 6 chains. Longest chain 139 peptides. Score 0.902 Round 3: 315 peptides, 6 chains. Longest chain 139 peptides. Score 0.902 Round 4: 315 peptides, 5 chains. Longest chain 139 peptides. Score 0.907 Round 5: 314 peptides, 6 chains. Longest chain 139 peptides. Score 0.902 Taking the results from Round 1 Last building cycle: Chain fragments will be rearranged Chains 4, Residues 312, Estimated correctness of the model 99.2 % 4 chains (312 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 22 A and 25 A Built loop between residues 22 B and 25 B 2 chains (316 residues) following loop building 2 chains (316 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 32500 reflections ( 99.29 % complete ) and 2554 restraints for refining 2482 atoms. Observations/parameters ratio is 3.27 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2414 (Rfree = 0.000) for 2482 atoms. Found 53 (53 requested) and removed 0 (53 requested) atoms. Cycle 47: After refmac, R = 0.2227 (Rfree = 0.000) for 2482 atoms. Found 46 (53 requested) and removed 0 (43 requested) atoms. Cycle 48: After refmac, R = 0.2077 (Rfree = 0.000) for 2482 atoms. Found 31 (55 requested) and removed 0 (44 requested) atoms. Cycle 49: After refmac, R = 0.1996 (Rfree = 0.000) for 2482 atoms. TimeTaking 43.15