null Sun 23 Dec 22:22:56 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir Job ID is set to 2a6a-2.5-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/2a6a-2.5-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/2a6a-2.5-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2a6a-2.5-parrot-hancs 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/hancs/ArpWArp/wArpResults/WorkingDir/2a6a-2.5-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2a6a-2.5-parrot-hancs ############### 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 22:23:05 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/hancs/ArpWArp/wArpResults/WorkingDir/2a6a-2.5-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2a6a-2.5-parrot-hancs/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 380 and 0 Target number of residues in the AU: 380 Target solvent content: 0.6095 Checking the provided sequence file Detected sequence length: 218 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 436 Adjusted target solvent content: 0.55 Input MTZ file: 2a6a-2.5-parrot-hancs.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: 21 Cell parameters: 93.313 217.176 51.977 90.000 90.000 90.000 Input sequence file: 2a6a-2.5-parrot-hancs.fasta_lf Building free atoms model in initial map for 3488 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: 108.588 2.500 Wilson plot Bfac: 56.36 16883 reflections ( 98.49 % complete ) and 0 restraints for refining 3881 atoms. Observations/parameters ratio is 1.09 ------------------------------------------------------ Starting model: R = 0.3557 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2706 (Rfree = 0.000) for 3881 atoms. Found 48 (70 requested) and removed 43 (35 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.83 2.65 NCS extension: 0 residues added, 3886 seeds are put forward Round 1: 242 peptides, 34 chains. Longest chain 18 peptides. Score 0.511 Round 2: 271 peptides, 32 chains. Longest chain 33 peptides. Score 0.605 Round 3: 289 peptides, 25 chains. Longest chain 41 peptides. Score 0.708 Round 4: 305 peptides, 26 chains. Longest chain 31 peptides. Score 0.727 Round 5: 311 peptides, 26 chains. Longest chain 49 peptides. Score 0.737 Taking the results from Round 5 Chains 26, Residues 285, Estimated correctness of the model 87.5 % 4 chains (100 residues) have been docked in sequence Building loops using Loopy2018 26 chains (285 residues) following loop building 4 chains (100 residues) in sequence following loop building ------------------------------------------------------ 16883 reflections ( 98.49 % complete ) and 5671 restraints for refining 3268 atoms. 4148 conditional restraints added. Observations/parameters ratio is 1.29 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2845 (Rfree = 0.000) for 3268 atoms. Found 59 (59 requested) and removed 48 (29 requested) atoms. Cycle 2: After refmac, R = 0.2628 (Rfree = 0.000) for 3248 atoms. Found 45 (58 requested) and removed 32 (29 requested) atoms. Cycle 3: After refmac, R = 0.2434 (Rfree = 0.000) for 3249 atoms. Found 30 (57 requested) and removed 33 (29 requested) atoms. Cycle 4: After refmac, R = 0.2322 (Rfree = 0.000) for 3233 atoms. Found 34 (55 requested) and removed 31 (29 requested) atoms. Cycle 5: After refmac, R = 0.2271 (Rfree = 0.000) for 3229 atoms. Found 25 (53 requested) and removed 33 (29 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.84 2.66 NCS extension: 27 residues added (14 deleted due to clashes), 3267 seeds are put forward Round 1: 296 peptides, 29 chains. Longest chain 35 peptides. Score 0.685 Round 2: 297 peptides, 24 chains. Longest chain 44 peptides. Score 0.730 Round 3: 313 peptides, 25 chains. Longest chain 42 peptides. Score 0.747 Round 4: 306 peptides, 25 chains. Longest chain 40 peptides. Score 0.736 Round 5: 305 peptides, 25 chains. Longest chain 51 peptides. Score 0.735 Taking the results from Round 3 Chains 27, Residues 288, Estimated correctness of the model 88.3 % 7 chains (153 residues) have been docked in sequence Building loops using Loopy2018 27 chains (288 residues) following loop building 7 chains (153 residues) in sequence following loop building ------------------------------------------------------ 16883 reflections ( 98.49 % complete ) and 5313 restraints for refining 3266 atoms. 3630 conditional restraints added. Observations/parameters ratio is 1.29 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2464 (Rfree = 0.000) for 3266 atoms. Found 40 (53 requested) and removed 41 (29 requested) atoms. Cycle 7: After refmac, R = 0.2284 (Rfree = 0.000) for 3252 atoms. Found 29 (52 requested) and removed 33 (29 requested) atoms. Cycle 8: After refmac, R = 0.2168 (Rfree = 0.000) for 3241 atoms. Found 22 (50 requested) and removed 30 (29 requested) atoms. Cycle 9: After refmac, R = 0.2134 (Rfree = 0.000) for 3225 atoms. Found 30 (49 requested) and removed 29 (29 requested) atoms. Cycle 10: After refmac, R = 0.2062 (Rfree = 0.000) for 3219 atoms. Found 23 (48 requested) and removed 32 (29 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.82 2.64 NCS extension: 76 residues added (14 deleted due to clashes), 3299 seeds are put forward Round 1: 314 peptides, 22 chains. Longest chain 47 peptides. Score 0.771 Round 2: 334 peptides, 16 chains. Longest chain 60 peptides. Score 0.836 Round 3: 324 peptides, 27 chains. Longest chain 38 peptides. Score 0.749 Round 4: 333 peptides, 19 chains. Longest chain 54 peptides. Score 0.816 Round 5: 318 peptides, 22 chains. Longest chain 38 peptides. Score 0.777 Taking the results from Round 2 Chains 18, Residues 318, Estimated correctness of the model 94.7 % 7 chains (232 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 40 B and 50 B Built loop between residues 87 B and 90 B 15 chains (326 residues) following loop building 5 chains (243 residues) in sequence following loop building ------------------------------------------------------ 16883 reflections ( 98.49 % complete ) and 4302 restraints for refining 3268 atoms. 2107 conditional restraints added. Observations/parameters ratio is 1.29 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2296 (Rfree = 0.000) for 3268 atoms. Found 36 (47 requested) and removed 41 (29 requested) atoms. Cycle 12: After refmac, R = 0.2100 (Rfree = 0.000) for 3247 atoms. Found 32 (46 requested) and removed 31 (29 requested) atoms. Cycle 13: After refmac, R = 0.2046 (Rfree = 0.000) for 3243 atoms. Found 21 (44 requested) and removed 29 (29 requested) atoms. Cycle 14: After refmac, R = 0.1994 (Rfree = 0.000) for 3230 atoms. Found 22 (43 requested) and removed 31 (29 requested) atoms. Cycle 15: After refmac, R = 0.1978 (Rfree = 0.000) for 3218 atoms. Found 31 (42 requested) and removed 29 (29 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.83 2.65 NCS extension: 122 residues added (106 deleted due to clashes), 3351 seeds are put forward Round 1: 326 peptides, 14 chains. Longest chain 57 peptides. Score 0.839 Round 2: 335 peptides, 16 chains. Longest chain 52 peptides. Score 0.837 Round 3: 342 peptides, 17 chains. Longest chain 47 peptides. Score 0.838 Round 4: 332 peptides, 19 chains. Longest chain 60 peptides. Score 0.815 Round 5: 333 peptides, 19 chains. Longest chain 44 peptides. Score 0.816 Taking the results from Round 1 Chains 17, Residues 312, Estimated correctness of the model 94.9 % 8 chains (248 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 58 A and 65 A Built loop between residues 88 A and 95 A Built loop between residues 42 B and 49 B Built loop between residues 73 B and 77 B Built loop between residues 92 B and 95 B Built loop between residues 125 B and 131 B 10 chains (335 residues) following loop building 2 chains (276 residues) in sequence following loop building ------------------------------------------------------ 16883 reflections ( 98.49 % complete ) and 4016 restraints for refining 3268 atoms. 1660 conditional restraints added. Observations/parameters ratio is 1.29 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2272 (Rfree = 0.000) for 3268 atoms. Found 41 (41 requested) and removed 45 (29 requested) atoms. Cycle 17: After refmac, R = 0.2018 (Rfree = 0.000) for 3257 atoms. Found 33 (40 requested) and removed 30 (29 requested) atoms. Cycle 18: After refmac, R = 0.1954 (Rfree = 0.000) for 3253 atoms. Found 25 (39 requested) and removed 31 (29 requested) atoms. Cycle 19: After refmac, R = 0.1920 (Rfree = 0.000) for 3247 atoms. Found 28 (37 requested) and removed 31 (29 requested) atoms. Cycle 20: After refmac, R = 0.1882 (Rfree = 0.000) for 3242 atoms. Found 27 (36 requested) and removed 33 (29 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.83 2.65 NCS extension: 131 residues added (104 deleted due to clashes), 3374 seeds are put forward Round 1: 342 peptides, 14 chains. Longest chain 57 peptides. Score 0.855 Round 2: 352 peptides, 15 chains. Longest chain 101 peptides. Score 0.859 Round 3: 359 peptides, 12 chains. Longest chain 69 peptides. Score 0.880 Round 4: 345 peptides, 20 chains. Longest chain 57 peptides. Score 0.824 Round 5: 332 peptides, 17 chains. Longest chain 59 peptides. Score 0.827 Taking the results from Round 3 Chains 15, Residues 347, Estimated correctness of the model 97.0 % 10 chains (320 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 74 A and 80 A Built loop between residues 88 A and 91 A Built loop between residues 104 A and 110 A Built loop between residues 152 A and 159 A Built loop between residues 57 B and 61 B Built loop between residues 74 B and 80 B Built loop between residues 88 B and 91 B Built loop between residues 158 B and 161 B 5 chains (371 residues) following loop building 2 chains (350 residues) in sequence following loop building ------------------------------------------------------ 16883 reflections ( 98.49 % complete ) and 3358 restraints for refining 3268 atoms. 550 conditional restraints added. Observations/parameters ratio is 1.29 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2410 (Rfree = 0.000) for 3268 atoms. Found 35 (35 requested) and removed 46 (29 requested) atoms. Cycle 22: After refmac, R = 0.2231 (Rfree = 0.000) for 3247 atoms. Found 34 (34 requested) and removed 33 (29 requested) atoms. Cycle 23: After refmac, R = 0.2107 (Rfree = 0.000) for 3246 atoms. Found 20 (32 requested) and removed 32 (29 requested) atoms. Cycle 24: After refmac, R = 0.2059 (Rfree = 0.000) for 3230 atoms. Found 15 (31 requested) and removed 29 (29 requested) atoms. Cycle 25: After refmac, R = 0.2008 (Rfree = 0.000) for 3215 atoms. Found 14 (30 requested) and removed 31 (29 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.84 2.66 NCS extension: 2 residues added (2 deleted due to clashes), 3209 seeds are put forward Round 1: 345 peptides, 14 chains. Longest chain 76 peptides. Score 0.858 Round 2: 351 peptides, 14 chains. Longest chain 61 peptides. Score 0.863 Round 3: 342 peptides, 17 chains. Longest chain 48 peptides. Score 0.838 Round 4: 349 peptides, 18 chains. Longest chain 64 peptides. Score 0.840 Round 5: 338 peptides, 16 chains. Longest chain 51 peptides. Score 0.840 Taking the results from Round 2 Chains 15, Residues 337, Estimated correctness of the model 96.2 % 7 chains (270 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 54 A and 58 A Built loop between residues 57 B and 61 B Built loop between residues 72 B and 75 B Built loop between residues 92 B and 95 B Built loop between residues 151 B and 154 B 10 chains (349 residues) following loop building 2 chains (282 residues) in sequence following loop building ------------------------------------------------------ 16883 reflections ( 98.49 % complete ) and 4090 restraints for refining 3268 atoms. 1650 conditional restraints added. Observations/parameters ratio is 1.29 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2154 (Rfree = 0.000) for 3268 atoms. Found 29 (29 requested) and removed 34 (29 requested) atoms. Cycle 27: After refmac, R = 0.2005 (Rfree = 0.000) for 3261 atoms. Found 23 (29 requested) and removed 29 (29 requested) atoms. Cycle 28: After refmac, R = 0.1951 (Rfree = 0.000) for 3254 atoms. Found 18 (29 requested) and removed 31 (29 requested) atoms. Cycle 29: After refmac, R = 0.1976 (Rfree = 0.000) for 3239 atoms. Found 21 (29 requested) and removed 31 (29 requested) atoms. Cycle 30: After refmac, R = 0.1936 (Rfree = 0.000) for 3227 atoms. Found 18 (29 requested) and removed 33 (29 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.85 2.67 NCS extension: 33 residues added (42 deleted due to clashes), 3250 seeds are put forward Round 1: 349 peptides, 11 chains. Longest chain 116 peptides. Score 0.877 Round 2: 333 peptides, 15 chains. Longest chain 84 peptides. Score 0.840 Round 3: 338 peptides, 14 chains. Longest chain 51 peptides. Score 0.851 Round 4: 333 peptides, 17 chains. Longest chain 51 peptides. Score 0.829 Round 5: 346 peptides, 16 chains. Longest chain 45 peptides. Score 0.848 Taking the results from Round 1 Chains 11, Residues 338, Estimated correctness of the model 96.9 % 8 chains (321 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 57 A and 63 A Built loop between residues 89 A and 92 A Built loop between residues 115 A and 119 A Built loop between residues 51 B and 54 B Built loop between residues 73 B and 76 B 6 chains (352 residues) following loop building 3 chains (335 residues) in sequence following loop building ------------------------------------------------------ 16883 reflections ( 98.49 % complete ) and 3601 restraints for refining 3268 atoms. 908 conditional restraints added. Observations/parameters ratio is 1.29 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2158 (Rfree = 0.000) for 3268 atoms. Found 29 (29 requested) and removed 42 (29 requested) atoms. Cycle 32: After refmac, R = 0.2001 (Rfree = 0.000) for 3249 atoms. Found 29 (29 requested) and removed 31 (29 requested) atoms. Cycle 33: After refmac, R = 0.1944 (Rfree = 0.000) for 3246 atoms. Found 29 (29 requested) and removed 33 (29 requested) atoms. Cycle 34: After refmac, R = 0.1890 (Rfree = 0.000) for 3241 atoms. Found 29 (29 requested) and removed 32 (29 requested) atoms. Cycle 35: After refmac, R = 0.1909 (Rfree = 0.000) for 3234 atoms. Found 29 (29 requested) and removed 33 (29 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.84 2.66 NCS extension: 152 residues added (63 deleted due to clashes), 3384 seeds are put forward Round 1: 343 peptides, 15 chains. Longest chain 62 peptides. Score 0.850 Round 2: 351 peptides, 10 chains. Longest chain 120 peptides. Score 0.883 Round 3: 343 peptides, 20 chains. Longest chain 45 peptides. Score 0.822 Round 4: 351 peptides, 15 chains. Longest chain 63 peptides. Score 0.858 Round 5: 345 peptides, 19 chains. Longest chain 51 peptides. Score 0.830 Taking the results from Round 2 Chains 11, Residues 341, Estimated correctness of the model 97.2 % 7 chains (280 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 89 A and 92 A Built loop between residues 49 B and 56 B Built loop between residues 73 B and 76 B 8 chains (351 residues) following loop building 4 chains (290 residues) in sequence following loop building ------------------------------------------------------ 16883 reflections ( 98.49 % complete ) and 3999 restraints for refining 3268 atoms. 1521 conditional restraints added. Observations/parameters ratio is 1.29 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2105 (Rfree = 0.000) for 3268 atoms. Found 29 (29 requested) and removed 37 (29 requested) atoms. Cycle 37: After refmac, R = 0.1960 (Rfree = 0.000) for 3258 atoms. Found 27 (29 requested) and removed 30 (29 requested) atoms. Cycle 38: After refmac, R = 0.1928 (Rfree = 0.000) for 3254 atoms. Found 16 (29 requested) and removed 30 (29 requested) atoms. Cycle 39: After refmac, R = 0.1885 (Rfree = 0.000) for 3236 atoms. Found 17 (29 requested) and removed 30 (29 requested) atoms. Cycle 40: After refmac, R = 0.1858 (Rfree = 0.000) for 3222 atoms. Found 20 (29 requested) and removed 32 (29 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.84 2.66 NCS extension: 72 residues added (210 deleted due to clashes), 3289 seeds are put forward Round 1: 351 peptides, 15 chains. Longest chain 63 peptides. Score 0.858 Round 2: 343 peptides, 13 chains. Longest chain 62 peptides. Score 0.861 Round 3: 346 peptides, 13 chains. Longest chain 93 peptides. Score 0.864 Round 4: 335 peptides, 18 chains. Longest chain 54 peptides. Score 0.825 Round 5: 334 peptides, 17 chains. Longest chain 53 peptides. Score 0.830 Taking the results from Round 3 Chains 13, Residues 333, Estimated correctness of the model 96.3 % 8 chains (294 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 57 A and 65 A Built loop between residues 89 A and 92 A Built loop between residues 74 B and 84 B Built loop between residues 175 B and 178 B 7 chains (345 residues) following loop building 4 chains (314 residues) in sequence following loop building ------------------------------------------------------ 16883 reflections ( 98.49 % complete ) and 3822 restraints for refining 3268 atoms. 1228 conditional restraints added. Observations/parameters ratio is 1.29 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2199 (Rfree = 0.000) for 3268 atoms. Found 29 (29 requested) and removed 35 (29 requested) atoms. Cycle 42: After refmac, R = 0.2006 (Rfree = 0.000) for 3253 atoms. Found 19 (29 requested) and removed 30 (29 requested) atoms. Cycle 43: After refmac, R = 0.1942 (Rfree = 0.000) for 3236 atoms. Found 16 (29 requested) and removed 29 (29 requested) atoms. Cycle 44: After refmac, R = 0.1882 (Rfree = 0.000) for 3221 atoms. Found 24 (29 requested) and removed 31 (29 requested) atoms. Cycle 45: After refmac, R = 0.1865 (Rfree = 0.000) for 3211 atoms. Found 24 (29 requested) and removed 31 (29 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.84 2.66 NCS extension: 148 residues added (268 deleted due to clashes), 3356 seeds are put forward Round 1: 336 peptides, 16 chains. Longest chain 62 peptides. Score 0.838 Round 2: 341 peptides, 16 chains. Longest chain 57 peptides. Score 0.843 Round 3: 335 peptides, 17 chains. Longest chain 59 peptides. Score 0.831 Round 4: 333 peptides, 17 chains. Longest chain 47 peptides. Score 0.829 Round 5: 342 peptides, 19 chains. Longest chain 57 peptides. Score 0.826 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 16, Residues 325, Estimated correctness of the model 95.1 % 8 chains (261 residues) have been docked in sequence Sequence coverage is 80 % Consider running further cycles of model building using 2a6a-2_warpNtrace.pdb as input Building loops using Loopy2018 Built loop between residues 78 A and 81 A Built loop between residues 92 B and 95 B Built loop between residues 150 B and 153 B 13 chains (331 residues) following loop building 5 chains (267 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. No atom update. 16883 reflections ( 98.49 % complete ) and 4385 restraints for refining 3268 atoms. 2029 conditional restraints added. Observations/parameters ratio is 1.29 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2072 (Rfree = 0.000) for 3268 atoms. Found 0 (29 requested) and removed 5 (29 requested) atoms. Cycle 47: After refmac, R = 0.1930 (Rfree = 0.000) for 3258 atoms. Found 0 (29 requested) and removed 0 (29 requested) atoms. Cycle 48: After refmac, R = 0.1903 (Rfree = 0.000) for 3255 atoms. Found 0 (29 requested) and removed 1 (29 requested) atoms. Cycle 49: After refmac, R = 0.1885 (Rfree = 0.000) for 3253 atoms. Found 0 (29 requested) and removed 1 (29 requested) atoms. Writing output files ... Normal termination of warpNtrace Sun 23 Dec 23:29:14 GMT 2018 Job finished. TimeTaking 66.3 Used memory is bytes: 10268168