Sun 23 Dec 23:56:45 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 2okf-1.6-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2okf-1.6-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2okf-1.6-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2okf-1.6-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/2okf-1.6-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2okf-1.6-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 ============================================================ Sun 23 Dec 23:56:50 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/2okf-1.6-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2okf-1.6-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 309 and 0 Target number of residues in the AU: 309 Target solvent content: 0.4483 Checking the provided sequence file Detected sequence length: 140 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 280 Adjusted target solvent content: 0.50 Input MTZ file: 2okf-1.6-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: 144 Cell parameters: 59.870 59.870 73.240 90.000 90.000 120.000 Input sequence file: 2okf-1.6-parrot-mrncs.fasta_lf Building free atoms model in initial map for 2240 target number of atoms Had to go as low as 0.35 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: 27.710 1.600 Wilson plot Bfac: 14.35 38581 reflections ( 99.60 % complete ) and 0 restraints for refining 2468 atoms. Observations/parameters ratio is 3.91 ------------------------------------------------------ Starting model: R = 0.3012 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2487 (Rfree = 0.000) for 2468 atoms. Found 142 (159 requested) and removed 91 (79 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 1.67 1.67 NCS extension: 0 residues added, 2519 seeds are put forward Round 1: 223 peptides, 13 chains. Longest chain 42 peptides. Score 0.853 Round 2: 231 peptides, 9 chains. Longest chain 73 peptides. Score 0.895 Round 3: 234 peptides, 8 chains. Longest chain 73 peptides. Score 0.905 Round 4: 235 peptides, 9 chains. Longest chain 75 peptides. Score 0.900 Round 5: 235 peptides, 8 chains. Longest chain 73 peptides. Score 0.906 Taking the results from Round 5 Chains 9, Residues 227, Estimated correctness of the model 99.5 % 6 chains (215 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 62 A and 70 A Built loop between residues 63 B and 68 B 6 chains (237 residues) following loop building 4 chains (226 residues) in sequence following loop building ------------------------------------------------------ 38581 reflections ( 99.60 % complete ) and 2460 restraints for refining 2280 atoms. 518 conditional restraints added. Observations/parameters ratio is 4.23 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2618 (Rfree = 0.000) for 2280 atoms. Found 84 (147 requested) and removed 38 (73 requested) atoms. Cycle 2: After refmac, R = 0.2428 (Rfree = 0.000) for 2323 atoms. Found 80 (150 requested) and removed 7 (75 requested) atoms. Cycle 3: After refmac, R = 0.2312 (Rfree = 0.000) for 2392 atoms. Found 62 (155 requested) and removed 4 (77 requested) atoms. Cycle 4: After refmac, R = 0.2134 (Rfree = 0.000) for 2448 atoms. Found 58 (158 requested) and removed 11 (79 requested) atoms. Cycle 5: After refmac, R = 0.2040 (Rfree = 0.000) for 2490 atoms. Found 55 (161 requested) and removed 18 (80 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 1.62 1.62 NCS extension: 0 residues added, 2532 seeds are put forward Round 1: 241 peptides, 8 chains. Longest chain 73 peptides. Score 0.912 Round 2: 241 peptides, 9 chains. Longest chain 73 peptides. Score 0.906 Round 3: 242 peptides, 8 chains. Longest chain 73 peptides. Score 0.913 Round 4: 243 peptides, 10 chains. Longest chain 41 peptides. Score 0.902 Round 5: 242 peptides, 9 chains. Longest chain 73 peptides. Score 0.907 Taking the results from Round 3 Chains 8, Residues 234, Estimated correctness of the model 99.6 % 8 chains (234 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 25 A and 29 A Built loop between residues 35 A and 46 A Built loop between residues 64 A and 68 A Built loop between residues 25 B and 29 B Built loop between residues 35 B and 46 B Built loop between residues 64 B and 68 B 2 chains (266 residues) following loop building 2 chains (266 residues) in sequence following loop building ------------------------------------------------------ 38581 reflections ( 99.60 % complete ) and 2527 restraints for refining 2559 atoms. 343 conditional restraints added. Observations/parameters ratio is 3.77 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2275 (Rfree = 0.000) for 2559 atoms. Found 93 (165 requested) and removed 85 (82 requested) atoms. Cycle 7: After refmac, R = 0.2117 (Rfree = 0.000) for 2562 atoms. Found 72 (163 requested) and removed 24 (83 requested) atoms. Cycle 8: After refmac, R = 0.2025 (Rfree = 0.000) for 2608 atoms. Found 70 (165 requested) and removed 16 (84 requested) atoms. Cycle 9: After refmac, R = 0.1979 (Rfree = 0.000) for 2657 atoms. Found 56 (169 requested) and removed 18 (86 requested) atoms. Cycle 10: After refmac, R = 0.1928 (Rfree = 0.000) for 2691 atoms. Found 64 (171 requested) and removed 25 (87 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 1.62 1.62 NCS extension: 41 residues added (27 deleted due to clashes), 2779 seeds are put forward Round 1: 243 peptides, 8 chains. Longest chain 95 peptides. Score 0.914 Round 2: 244 peptides, 9 chains. Longest chain 73 peptides. Score 0.909 Round 3: 243 peptides, 9 chains. Longest chain 62 peptides. Score 0.908 Round 4: 241 peptides, 7 chains. Longest chain 95 peptides. Score 0.919 Round 5: 244 peptides, 8 chains. Longest chain 73 peptides. Score 0.915 Taking the results from Round 4 Chains 7, Residues 234, Estimated correctness of the model 99.7 % 5 chains (223 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 64 A and 68 A 6 chains (237 residues) following loop building 4 chains (226 residues) in sequence following loop building ------------------------------------------------------ 38581 reflections ( 99.60 % complete ) and 2745 restraints for refining 2526 atoms. 803 conditional restraints added. Observations/parameters ratio is 3.82 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2028 (Rfree = 0.000) for 2526 atoms. Found 123 (160 requested) and removed 32 (81 requested) atoms. Cycle 12: After refmac, R = 0.1994 (Rfree = 0.000) for 2613 atoms. Found 79 (166 requested) and removed 23 (84 requested) atoms. Cycle 13: After refmac, R = 0.1927 (Rfree = 0.000) for 2668 atoms. Found 51 (169 requested) and removed 19 (86 requested) atoms. Cycle 14: After refmac, R = 0.1883 (Rfree = 0.000) for 2695 atoms. Found 55 (171 requested) and removed 15 (87 requested) atoms. Cycle 15: After refmac, R = 0.1844 (Rfree = 0.000) for 2723 atoms. Found 65 (172 requested) and removed 14 (88 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.62 1.62 NCS extension: 114 residues added (4 deleted due to clashes), 2888 seeds are put forward Round 1: 243 peptides, 8 chains. Longest chain 73 peptides. Score 0.914 Round 2: 244 peptides, 7 chains. Longest chain 95 peptides. Score 0.921 Round 3: 243 peptides, 7 chains. Longest chain 95 peptides. Score 0.920 Round 4: 245 peptides, 8 chains. Longest chain 74 peptides. Score 0.916 Round 5: 242 peptides, 9 chains. Longest chain 71 peptides. Score 0.907 Taking the results from Round 2 Chains 7, Residues 237, Estimated correctness of the model 99.7 % 6 chains (229 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 64 A and 70 A Built loop between residues 25 B and 29 B Built loop between residues 36 B and 46 B 4 chains (254 residues) following loop building 3 chains (246 residues) in sequence following loop building ------------------------------------------------------ 38581 reflections ( 99.60 % complete ) and 2674 restraints for refining 2625 atoms. 601 conditional restraints added. Observations/parameters ratio is 3.67 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2069 (Rfree = 0.000) for 2625 atoms. Found 125 (166 requested) and removed 55 (84 requested) atoms. Cycle 17: After refmac, R = 0.1990 (Rfree = 0.000) for 2687 atoms. Found 79 (171 requested) and removed 24 (87 requested) atoms. Cycle 18: After refmac, R = 0.1907 (Rfree = 0.000) for 2739 atoms. Found 63 (173 requested) and removed 20 (88 requested) atoms. Cycle 19: After refmac, R = 0.1866 (Rfree = 0.000) for 2773 atoms. Found 60 (176 requested) and removed 19 (90 requested) atoms. Cycle 20: After refmac, R = 0.1838 (Rfree = 0.000) for 2810 atoms. Found 54 (178 requested) and removed 29 (91 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 1.61 1.61 NCS extension: 4 residues added (12 deleted due to clashes), 2844 seeds are put forward Round 1: 247 peptides, 8 chains. Longest chain 95 peptides. Score 0.918 Round 2: 245 peptides, 9 chains. Longest chain 95 peptides. Score 0.910 Round 3: 248 peptides, 8 chains. Longest chain 74 peptides. Score 0.919 Round 4: 243 peptides, 9 chains. Longest chain 73 peptides. Score 0.908 Round 5: 243 peptides, 8 chains. Longest chain 74 peptides. Score 0.914 Taking the results from Round 3 Chains 9, Residues 240, Estimated correctness of the model 99.7 % 7 chains (231 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 64 A and 67 A Built loop between residues 25 B and 28 B Built loop between residues 36 B and 46 B Built loop between residues 106 B and 109 B 4 chains (254 residues) following loop building 3 chains (246 residues) in sequence following loop building ------------------------------------------------------ 38581 reflections ( 99.60 % complete ) and 2726 restraints for refining 2670 atoms. 653 conditional restraints added. Observations/parameters ratio is 3.61 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2057 (Rfree = 0.000) for 2670 atoms. Found 143 (165 requested) and removed 58 (86 requested) atoms. Cycle 22: After refmac, R = 0.1983 (Rfree = 0.000) for 2747 atoms. Found 75 (171 requested) and removed 28 (89 requested) atoms. Cycle 23: After refmac, R = 0.1904 (Rfree = 0.000) for 2782 atoms. Found 76 (173 requested) and removed 17 (90 requested) atoms. Cycle 24: After refmac, R = 0.1857 (Rfree = 0.000) for 2835 atoms. Found 59 (176 requested) and removed 19 (91 requested) atoms. Cycle 25: After refmac, R = 0.1809 (Rfree = 0.000) for 2870 atoms. Found 65 (179 requested) and removed 24 (93 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.61 1.61 NCS extension: 1 residues added (95 deleted due to clashes), 2918 seeds are put forward Round 1: 237 peptides, 8 chains. Longest chain 73 peptides. Score 0.908 Round 2: 238 peptides, 7 chains. Longest chain 95 peptides. Score 0.916 Round 3: 238 peptides, 8 chains. Longest chain 73 peptides. Score 0.909 Round 4: 237 peptides, 9 chains. Longest chain 71 peptides. Score 0.902 Round 5: 239 peptides, 8 chains. Longest chain 73 peptides. Score 0.910 Taking the results from Round 2 Chains 7, Residues 231, Estimated correctness of the model 99.6 % 6 chains (225 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 64 A and 70 A Built loop between residues 25 B and 32 B Built loop between residues 35 B and 46 B 4 chains (252 residues) following loop building 3 chains (246 residues) in sequence following loop building ------------------------------------------------------ 38581 reflections ( 99.60 % complete ) and 2771 restraints for refining 2697 atoms. 706 conditional restraints added. Observations/parameters ratio is 3.58 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2069 (Rfree = 0.000) for 2697 atoms. Found 128 (167 requested) and removed 71 (87 requested) atoms. Cycle 27: After refmac, R = 0.1981 (Rfree = 0.000) for 2750 atoms. Found 77 (167 requested) and removed 25 (89 requested) atoms. Cycle 28: After refmac, R = 0.1914 (Rfree = 0.000) for 2795 atoms. Found 65 (170 requested) and removed 22 (90 requested) atoms. Cycle 29: After refmac, R = 0.1861 (Rfree = 0.000) for 2832 atoms. Found 61 (172 requested) and removed 26 (91 requested) atoms. Cycle 30: After refmac, R = 0.1834 (Rfree = 0.000) for 2861 atoms. Found 54 (174 requested) and removed 30 (92 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 1.62 1.62 NCS extension: 6 residues added (5 deleted due to clashes), 2894 seeds are put forward Round 1: 246 peptides, 8 chains. Longest chain 95 peptides. Score 0.917 Round 2: 247 peptides, 9 chains. Longest chain 74 peptides. Score 0.912 Round 3: 248 peptides, 6 chains. Longest chain 95 peptides. Score 0.930 Round 4: 244 peptides, 9 chains. Longest chain 73 peptides. Score 0.909 Round 5: 249 peptides, 7 chains. Longest chain 95 peptides. Score 0.926 Taking the results from Round 3 Chains 6, Residues 242, Estimated correctness of the model 99.7 % 5 chains (233 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 25 A and 29 A Built loop between residues 35 A and 46 A 4 chains (255 residues) following loop building 3 chains (246 residues) in sequence following loop building ------------------------------------------------------ 38581 reflections ( 99.60 % complete ) and 2752 restraints for refining 2697 atoms. 675 conditional restraints added. Observations/parameters ratio is 3.58 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2060 (Rfree = 0.000) for 2697 atoms. Found 123 (160 requested) and removed 65 (87 requested) atoms. Cycle 32: After refmac, R = 0.1979 (Rfree = 0.000) for 2746 atoms. Found 82 (160 requested) and removed 28 (89 requested) atoms. Cycle 33: After refmac, R = 0.1898 (Rfree = 0.000) for 2794 atoms. Found 64 (163 requested) and removed 20 (90 requested) atoms. Cycle 34: After refmac, R = 0.1849 (Rfree = 0.000) for 2834 atoms. Found 57 (165 requested) and removed 19 (91 requested) atoms. Cycle 35: After refmac, R = 0.1813 (Rfree = 0.000) for 2864 atoms. Found 47 (166 requested) and removed 18 (92 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 1.62 1.62 NCS extension: 2 residues added (5 deleted due to clashes), 2901 seeds are put forward Round 1: 247 peptides, 8 chains. Longest chain 95 peptides. Score 0.918 Round 2: 247 peptides, 6 chains. Longest chain 95 peptides. Score 0.930 Round 3: 247 peptides, 6 chains. Longest chain 95 peptides. Score 0.930 Round 4: 246 peptides, 7 chains. Longest chain 95 peptides. Score 0.923 Round 5: 248 peptides, 6 chains. Longest chain 95 peptides. Score 0.930 Taking the results from Round 5 Chains 6, Residues 242, Estimated correctness of the model 99.7 % 4 chains (226 residues) have been docked in sequence Building loops using Loopy2018 6 chains (242 residues) following loop building 4 chains (226 residues) in sequence following loop building ------------------------------------------------------ 38581 reflections ( 99.60 % complete ) and 2856 restraints for refining 2650 atoms. 894 conditional restraints added. Observations/parameters ratio is 3.64 ------------------------------------------------------ Cycle 36: After refmac, R = 0.1974 (Rfree = 0.000) for 2650 atoms. Found 136 (154 requested) and removed 29 (85 requested) atoms. Cycle 37: After refmac, R = 0.1945 (Rfree = 0.000) for 2747 atoms. Found 84 (160 requested) and removed 25 (89 requested) atoms. Cycle 38: After refmac, R = 0.1887 (Rfree = 0.000) for 2798 atoms. Found 72 (163 requested) and removed 18 (90 requested) atoms. Cycle 39: After refmac, R = 0.1858 (Rfree = 0.000) for 2844 atoms. Found 59 (166 requested) and removed 24 (92 requested) atoms. Cycle 40: After refmac, R = 0.1834 (Rfree = 0.000) for 2867 atoms. Found 69 (167 requested) and removed 21 (93 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 1.62 1.62 NCS extension: 0 residues added, 2916 seeds are put forward Round 1: 246 peptides, 9 chains. Longest chain 95 peptides. Score 0.911 Round 2: 241 peptides, 7 chains. Longest chain 95 peptides. Score 0.919 Round 3: 241 peptides, 7 chains. Longest chain 95 peptides. Score 0.919 Round 4: 242 peptides, 6 chains. Longest chain 95 peptides. Score 0.926 Round 5: 241 peptides, 8 chains. Longest chain 95 peptides. Score 0.912 Taking the results from Round 4 Chains 6, Residues 236, Estimated correctness of the model 99.7 % 4 chains (226 residues) have been docked in sequence Building loops using Loopy2018 6 chains (236 residues) following loop building 4 chains (226 residues) in sequence following loop building ------------------------------------------------------ 38581 reflections ( 99.60 % complete ) and 2846 restraints for refining 2661 atoms. 908 conditional restraints added. Observations/parameters ratio is 3.62 ------------------------------------------------------ Cycle 41: After refmac, R = 0.1984 (Rfree = 0.000) for 2661 atoms. Found 135 (155 requested) and removed 29 (86 requested) atoms. Cycle 42: After refmac, R = 0.1949 (Rfree = 0.000) for 2759 atoms. Found 74 (161 requested) and removed 26 (89 requested) atoms. Cycle 43: After refmac, R = 0.1877 (Rfree = 0.000) for 2800 atoms. Found 64 (163 requested) and removed 31 (90 requested) atoms. Cycle 44: After refmac, R = 0.1844 (Rfree = 0.000) for 2826 atoms. Found 82 (165 requested) and removed 21 (91 requested) atoms. Cycle 45: After refmac, R = 0.1831 (Rfree = 0.000) for 2879 atoms. Found 61 (167 requested) and removed 39 (93 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 1.62 1.62 NCS extension: 0 residues added (95 deleted due to clashes), 2902 seeds are put forward Round 1: 237 peptides, 7 chains. Longest chain 95 peptides. Score 0.915 Round 2: 238 peptides, 6 chains. Longest chain 95 peptides. Score 0.922 Round 3: 233 peptides, 6 chains. Longest chain 95 peptides. Score 0.917 Round 4: 233 peptides, 6 chains. Longest chain 95 peptides. Score 0.917 Round 5: 232 peptides, 7 chains. Longest chain 75 peptides. Score 0.910 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 6, Residues 232, Estimated correctness of the model 99.7 % 4 chains (226 residues) have been docked in sequence Sequence coverage is 96 % All DUM atoms will be removed Building loops using Loopy2018 6 chains (232 residues) following loop building 4 chains (226 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 38581 reflections ( 99.60 % complete ) and 1922 restraints for refining 1886 atoms. Observations/parameters ratio is 5.11 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2624 (Rfree = 0.000) for 1886 atoms. Found 87 (107 requested) and removed 0 (107 requested) atoms. Cycle 47: After refmac, R = 0.2383 (Rfree = 0.000) for 1886 atoms. Found 32 (112 requested) and removed 0 (63 requested) atoms. Cycle 48: After refmac, R = 0.2235 (Rfree = 0.000) for 1886 atoms. Found 32 (114 requested) and removed 2 (64 requested) atoms. Cycle 49: After refmac, R = 0.2135 (Rfree = 0.000) for 1886 atoms. TimeTaking 42.43