Sun 23 Dec 23:51:40 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 2ooj-1.8-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2ooj-1.8-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2ooj-1.8-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2ooj-1.8-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/2ooj-1.8-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2ooj-1.8-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 23:51:44 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/2ooj-1.8-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2ooj-1.8-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 250 and 0 Target number of residues in the AU: 250 Target solvent content: 0.5111 Checking the provided sequence file Detected sequence length: 141 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 282 Adjusted target solvent content: 0.45 Input MTZ file: 2ooj-1.8-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: 47.211 55.254 106.086 90.000 90.000 90.000 Input sequence file: 2ooj-1.8-parrot-mrncs.fasta_lf Building free atoms model in initial map for 2256 target number of atoms Had to go as low as 0.50 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: 53.043 1.840 Wilson plot Bfac: 25.62 24751 reflections ( 99.86 % complete ) and 0 restraints for refining 2510 atoms. Observations/parameters ratio is 2.47 ------------------------------------------------------ Starting model: R = 0.3703 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.3191 (Rfree = 0.000) for 2510 atoms. Found 53 (109 requested) and removed 65 (54 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.23 2.38 NCS extension: 0 residues added, 2498 seeds are put forward Round 1: 193 peptides, 23 chains. Longest chain 17 peptides. Score 0.691 Round 2: 230 peptides, 13 chains. Longest chain 46 peptides. Score 0.884 Round 3: 244 peptides, 13 chains. Longest chain 45 peptides. Score 0.901 Round 4: 250 peptides, 11 chains. Longest chain 56 peptides. Score 0.919 Round 5: 255 peptides, 6 chains. Longest chain 119 peptides. Score 0.949 Taking the results from Round 5 Chains 6, Residues 249, Estimated correctness of the model 99.8 % 5 chains (241 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 121 A and 124 A Built loop between residues 89 B and 95 B 4 chains (256 residues) following loop building 3 chains (248 residues) in sequence following loop building ------------------------------------------------------ 24751 reflections ( 99.86 % complete ) and 2419 restraints for refining 2324 atoms. 472 conditional restraints added. Observations/parameters ratio is 2.66 ------------------------------------------------------ Cycle 1: After refmac, R = 0.3289 (Rfree = 0.000) for 2324 atoms. Found 56 (100 requested) and removed 56 (50 requested) atoms. Cycle 2: After refmac, R = 0.2985 (Rfree = 0.000) for 2317 atoms. Found 65 (98 requested) and removed 51 (50 requested) atoms. Cycle 3: After refmac, R = 0.2803 (Rfree = 0.000) for 2313 atoms. Found 51 (97 requested) and removed 51 (50 requested) atoms. Cycle 4: After refmac, R = 0.2642 (Rfree = 0.000) for 2302 atoms. Found 70 (94 requested) and removed 34 (50 requested) atoms. Cycle 5: After refmac, R = 0.2576 (Rfree = 0.000) for 2327 atoms. Found 46 (95 requested) and removed 45 (50 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.03 2.17 NCS extension: 34 residues added (154 deleted due to clashes), 2367 seeds are put forward Round 1: 248 peptides, 10 chains. Longest chain 73 peptides. Score 0.923 Round 2: 252 peptides, 6 chains. Longest chain 131 peptides. Score 0.947 Round 3: 254 peptides, 7 chains. Longest chain 90 peptides. Score 0.943 Round 4: 253 peptides, 7 chains. Longest chain 72 peptides. Score 0.943 Round 5: 252 peptides, 7 chains. Longest chain 89 peptides. Score 0.942 Taking the results from Round 2 Chains 6, Residues 246, Estimated correctness of the model 99.7 % 6 chains (246 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 57 A and 62 A Built loop between residues 78 A and 81 A Built loop between residues 89 A and 95 A Built loop between residues 121 A and 125 A 2 chains (260 residues) following loop building 2 chains (260 residues) in sequence following loop building ------------------------------------------------------ 24751 reflections ( 99.86 % complete ) and 2184 restraints for refining 2260 atoms. 190 conditional restraints added. Observations/parameters ratio is 2.74 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2444 (Rfree = 0.000) for 2260 atoms. Found 68 (90 requested) and removed 50 (49 requested) atoms. Cycle 7: After refmac, R = 0.2254 (Rfree = 0.000) for 2273 atoms. Found 58 (88 requested) and removed 49 (49 requested) atoms. Cycle 8: After refmac, R = 0.2144 (Rfree = 0.000) for 2277 atoms. Found 48 (87 requested) and removed 46 (49 requested) atoms. Cycle 9: After refmac, R = 0.2104 (Rfree = 0.000) for 2275 atoms. Found 60 (85 requested) and removed 38 (49 requested) atoms. Cycle 10: After refmac, R = 0.2061 (Rfree = 0.000) for 2293 atoms. Found 49 (83 requested) and removed 40 (49 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.04 2.18 NCS extension: 71 residues added (60 deleted due to clashes), 2376 seeds are put forward Round 1: 259 peptides, 4 chains. Longest chain 133 peptides. Score 0.960 Round 2: 257 peptides, 6 chains. Longest chain 111 peptides. Score 0.950 Round 3: 258 peptides, 3 chains. Longest chain 131 peptides. Score 0.964 Round 4: 252 peptides, 6 chains. Longest chain 109 peptides. Score 0.947 Round 5: 256 peptides, 6 chains. Longest chain 118 peptides. Score 0.949 Taking the results from Round 3 Chains 3, Residues 255, Estimated correctness of the model 99.9 % 3 chains (255 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 89 B and 95 B 2 chains (260 residues) following loop building 2 chains (260 residues) in sequence following loop building ------------------------------------------------------ 24751 reflections ( 99.86 % complete ) and 2179 restraints for refining 2229 atoms. 183 conditional restraints added. Observations/parameters ratio is 2.78 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2158 (Rfree = 0.000) for 2229 atoms. Found 79 (79 requested) and removed 49 (48 requested) atoms. Cycle 12: After refmac, R = 0.2039 (Rfree = 0.000) for 2256 atoms. Found 56 (78 requested) and removed 38 (49 requested) atoms. Cycle 13: After refmac, R = 0.1999 (Rfree = 0.000) for 2272 atoms. Found 57 (76 requested) and removed 46 (49 requested) atoms. Cycle 14: After refmac, R = 0.1962 (Rfree = 0.000) for 2280 atoms. Found 60 (75 requested) and removed 41 (49 requested) atoms. Cycle 15: After refmac, R = 0.1940 (Rfree = 0.000) for 2299 atoms. Found 55 (73 requested) and removed 49 (49 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.03 2.17 NCS extension: 40 residues added (91 deleted due to clashes), 2347 seeds are put forward Round 1: 257 peptides, 4 chains. Longest chain 131 peptides. Score 0.959 Round 2: 256 peptides, 5 chains. Longest chain 90 peptides. Score 0.954 Round 3: 257 peptides, 5 chains. Longest chain 131 peptides. Score 0.955 Round 4: 257 peptides, 5 chains. Longest chain 91 peptides. Score 0.955 Round 5: 257 peptides, 5 chains. Longest chain 109 peptides. Score 0.955 Taking the results from Round 1 Chains 4, Residues 253, Estimated correctness of the model 99.8 % 4 chains (253 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 89 B and 95 B Built loop between residues 113 B and 116 B 2 chains (260 residues) following loop building 2 chains (260 residues) in sequence following loop building ------------------------------------------------------ 24751 reflections ( 99.86 % complete ) and 2203 restraints for refining 2226 atoms. 208 conditional restraints added. Observations/parameters ratio is 2.78 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2106 (Rfree = 0.000) for 2226 atoms. Found 69 (69 requested) and removed 48 (48 requested) atoms. Cycle 17: After refmac, R = 0.2017 (Rfree = 0.000) for 2246 atoms. Found 54 (68 requested) and removed 29 (48 requested) atoms. Cycle 18: After refmac, R = 0.1979 (Rfree = 0.000) for 2271 atoms. Found 59 (67 requested) and removed 43 (49 requested) atoms. Cycle 19: After refmac, R = 0.1975 (Rfree = 0.000) for 2287 atoms. Found 60 (65 requested) and removed 45 (49 requested) atoms. Cycle 20: After refmac, R = 0.1945 (Rfree = 0.000) for 2299 atoms. Found 61 (64 requested) and removed 51 (50 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.02 2.16 NCS extension: 36 residues added (96 deleted due to clashes), 2347 seeds are put forward Round 1: 256 peptides, 4 chains. Longest chain 130 peptides. Score 0.959 Round 2: 258 peptides, 4 chains. Longest chain 90 peptides. Score 0.960 Round 3: 255 peptides, 5 chains. Longest chain 130 peptides. Score 0.953 Round 4: 255 peptides, 6 chains. Longest chain 90 peptides. Score 0.949 Round 5: 257 peptides, 6 chains. Longest chain 87 peptides. Score 0.950 Taking the results from Round 2 Chains 4, Residues 254, Estimated correctness of the model 99.9 % 4 chains (254 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 43 A and 46 A Built loop between residues 89 B and 95 B 2 chains (261 residues) following loop building 2 chains (261 residues) in sequence following loop building ------------------------------------------------------ 24751 reflections ( 99.86 % complete ) and 2171 restraints for refining 2219 atoms. 168 conditional restraints added. Observations/parameters ratio is 2.79 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2095 (Rfree = 0.000) for 2219 atoms. Found 60 (60 requested) and removed 44 (48 requested) atoms. Cycle 22: After refmac, R = 0.2023 (Rfree = 0.000) for 2233 atoms. Found 58 (58 requested) and removed 27 (48 requested) atoms. Cycle 23: After refmac, R = 0.1952 (Rfree = 0.000) for 2261 atoms. Found 59 (59 requested) and removed 35 (49 requested) atoms. Cycle 24: After refmac, R = 0.1937 (Rfree = 0.000) for 2284 atoms. Found 57 (57 requested) and removed 42 (49 requested) atoms. Cycle 25: After refmac, R = 0.1902 (Rfree = 0.000) for 2297 atoms. Found 55 (55 requested) and removed 42 (49 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.03 2.17 NCS extension: 60 residues added (72 deleted due to clashes), 2371 seeds are put forward Round 1: 256 peptides, 6 chains. Longest chain 87 peptides. Score 0.949 Round 2: 256 peptides, 4 chains. Longest chain 130 peptides. Score 0.959 Round 3: 253 peptides, 6 chains. Longest chain 86 peptides. Score 0.947 Round 4: 253 peptides, 4 chains. Longest chain 130 peptides. Score 0.957 Round 5: 252 peptides, 8 chains. Longest chain 81 peptides. Score 0.937 Taking the results from Round 2 Chains 4, Residues 252, Estimated correctness of the model 99.8 % 4 chains (252 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 43 B and 46 B Built loop between residues 89 B and 95 B 2 chains (259 residues) following loop building 2 chains (259 residues) in sequence following loop building ------------------------------------------------------ 24751 reflections ( 99.86 % complete ) and 2180 restraints for refining 2219 atoms. 192 conditional restraints added. Observations/parameters ratio is 2.79 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2090 (Rfree = 0.000) for 2219 atoms. Found 52 (52 requested) and removed 46 (48 requested) atoms. Cycle 27: After refmac, R = 0.2000 (Rfree = 0.000) for 2222 atoms. Found 50 (50 requested) and removed 28 (48 requested) atoms. Cycle 28: After refmac, R = 0.1957 (Rfree = 0.000) for 2243 atoms. Found 48 (48 requested) and removed 25 (48 requested) atoms. Cycle 29: After refmac, R = 0.1950 (Rfree = 0.000) for 2266 atoms. Found 49 (49 requested) and removed 36 (49 requested) atoms. Cycle 30: After refmac, R = 0.1955 (Rfree = 0.000) for 2279 atoms. Found 49 (49 requested) and removed 42 (49 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.02 2.16 NCS extension: 47 residues added (83 deleted due to clashes), 2334 seeds are put forward Round 1: 254 peptides, 6 chains. Longest chain 91 peptides. Score 0.948 Round 2: 259 peptides, 4 chains. Longest chain 133 peptides. Score 0.960 Round 3: 252 peptides, 6 chains. Longest chain 91 peptides. Score 0.947 Round 4: 257 peptides, 6 chains. Longest chain 87 peptides. Score 0.950 Round 5: 257 peptides, 6 chains. Longest chain 87 peptides. Score 0.950 Taking the results from Round 2 Chains 4, Residues 255, Estimated correctness of the model 99.9 % 4 chains (255 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 43 B and 46 B Built loop between residues 89 B and 95 B 2 chains (262 residues) following loop building 2 chains (262 residues) in sequence following loop building ------------------------------------------------------ 24751 reflections ( 99.86 % complete ) and 2124 restraints for refining 2223 atoms. 113 conditional restraints added. Observations/parameters ratio is 2.78 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2095 (Rfree = 0.000) for 2223 atoms. Found 48 (48 requested) and removed 46 (48 requested) atoms. Cycle 32: After refmac, R = 0.2029 (Rfree = 0.000) for 2221 atoms. Found 48 (48 requested) and removed 30 (48 requested) atoms. Cycle 33: After refmac, R = 0.1955 (Rfree = 0.000) for 2239 atoms. Found 48 (48 requested) and removed 25 (48 requested) atoms. Cycle 34: After refmac, R = 0.1948 (Rfree = 0.000) for 2261 atoms. Found 49 (49 requested) and removed 28 (49 requested) atoms. Cycle 35: After refmac, R = 0.1918 (Rfree = 0.000) for 2280 atoms. Found 49 (49 requested) and removed 29 (49 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.02 2.16 NCS extension: 0 residues added, 2301 seeds are put forward Round 1: 258 peptides, 3 chains. Longest chain 131 peptides. Score 0.964 Round 2: 257 peptides, 5 chains. Longest chain 91 peptides. Score 0.955 Round 3: 256 peptides, 5 chains. Longest chain 109 peptides. Score 0.954 Round 4: 256 peptides, 6 chains. Longest chain 91 peptides. Score 0.949 Round 5: 256 peptides, 7 chains. Longest chain 81 peptides. Score 0.945 Taking the results from Round 1 Chains 3, Residues 255, Estimated correctness of the model 99.9 % 3 chains (255 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 89 B and 95 B 2 chains (260 residues) following loop building 2 chains (260 residues) in sequence following loop building ------------------------------------------------------ 24751 reflections ( 99.86 % complete ) and 2148 restraints for refining 2229 atoms. 152 conditional restraints added. Observations/parameters ratio is 2.78 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2058 (Rfree = 0.000) for 2229 atoms. Found 48 (48 requested) and removed 45 (48 requested) atoms. Cycle 37: After refmac, R = 0.2004 (Rfree = 0.000) for 2229 atoms. Found 48 (48 requested) and removed 24 (48 requested) atoms. Cycle 38: After refmac, R = 0.1951 (Rfree = 0.000) for 2253 atoms. Found 48 (48 requested) and removed 21 (48 requested) atoms. Cycle 39: After refmac, R = 0.1907 (Rfree = 0.000) for 2277 atoms. Found 49 (49 requested) and removed 34 (49 requested) atoms. Cycle 40: After refmac, R = 0.1932 (Rfree = 0.000) for 2291 atoms. Found 49 (49 requested) and removed 33 (49 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.02 2.16 NCS extension: 0 residues added, 2309 seeds are put forward Round 1: 257 peptides, 5 chains. Longest chain 131 peptides. Score 0.955 Round 2: 258 peptides, 5 chains. Longest chain 87 peptides. Score 0.955 Round 3: 257 peptides, 5 chains. Longest chain 131 peptides. Score 0.955 Round 4: 259 peptides, 4 chains. Longest chain 91 peptides. Score 0.960 Round 5: 257 peptides, 5 chains. Longest chain 131 peptides. Score 0.955 Taking the results from Round 4 Chains 4, Residues 255, Estimated correctness of the model 99.9 % 4 chains (255 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 43 A and 46 A Built loop between residues 89 B and 94 B 2 chains (261 residues) following loop building 2 chains (261 residues) in sequence following loop building ------------------------------------------------------ 24751 reflections ( 99.86 % complete ) and 2143 restraints for refining 2233 atoms. 140 conditional restraints added. Observations/parameters ratio is 2.77 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2044 (Rfree = 0.000) for 2233 atoms. Found 48 (48 requested) and removed 42 (48 requested) atoms. Cycle 42: After refmac, R = 0.1976 (Rfree = 0.000) for 2237 atoms. Found 48 (48 requested) and removed 22 (48 requested) atoms. Cycle 43: After refmac, R = 0.1961 (Rfree = 0.000) for 2262 atoms. Found 49 (49 requested) and removed 29 (49 requested) atoms. Cycle 44: After refmac, R = 0.1930 (Rfree = 0.000) for 2282 atoms. Found 49 (49 requested) and removed 34 (49 requested) atoms. Cycle 45: After refmac, R = 0.1911 (Rfree = 0.000) for 2295 atoms. Found 49 (49 requested) and removed 35 (49 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.02 2.16 NCS extension: 40 residues added (93 deleted due to clashes), 2353 seeds are put forward Round 1: 251 peptides, 8 chains. Longest chain 64 peptides. Score 0.936 Round 2: 253 peptides, 6 chains. Longest chain 131 peptides. Score 0.947 Round 3: 255 peptides, 7 chains. Longest chain 76 peptides. Score 0.944 Round 4: 255 peptides, 5 chains. Longest chain 131 peptides. Score 0.953 Round 5: 252 peptides, 7 chains. Longest chain 65 peptides. Score 0.942 Taking the results from Round 4 Last building cycle: Chain fragments will be rearranged Chains 5, Residues 250, Estimated correctness of the model 99.8 % 5 chains (250 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 43 B and 46 B Built loop between residues 89 B and 95 B Built loop between residues 120 B and 124 B 2 chains (260 residues) following loop building 2 chains (260 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 24751 reflections ( 99.86 % complete ) and 1996 restraints for refining 1959 atoms. Observations/parameters ratio is 3.16 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2558 (Rfree = 0.000) for 1959 atoms. Found 38 (42 requested) and removed 0 (42 requested) atoms. Cycle 47: After refmac, R = 0.2364 (Rfree = 0.000) for 1959 atoms. Found 24 (43 requested) and removed 1 (43 requested) atoms. Failed to save intermediate PDB Cycle 48: After refmac, R = 0.2219 (Rfree = 0.000) for 1959 atoms. Found 12 (43 requested) and removed 2 (43 requested) atoms. Cycle 49: After refmac, R = 0.2164 (Rfree = 0.000) for 1959 atoms. TimeTaking 35.87