null Mon 24 Dec 07:35:25 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir Job ID is set to 1zkg-2.3-parrot-noncs X-ray data file /users/emra500/scratch/Dataset/noncsChltofom/1zkg-2.3-parrot-noncs.mtz Sequence file /users/emra500/scratch/Dataset/noncsChltofom/1zkg-2.3-parrot-noncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1zkg-2.3-parrot-noncs 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/noncs/ArpWArp/wArpResults/WorkingDir/1zkg-2.3-parrot-noncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1zkg-2.3-parrot-noncs ############### 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 07:35:29 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/noncs/ArpWArp/wArpResults/WorkingDir/1zkg-2.3-parrot-noncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1zkg-2.3-parrot-noncs/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 388 and 0 Target number of residues in the AU: 388 Target solvent content: 0.5689 Checking the provided sequence file Detected sequence length: 212 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 424 Adjusted target solvent content: 0.53 Input MTZ file: 1zkg-2.3-parrot-noncs.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: 4 Cell parameters: 50.537 87.114 59.148 90.000 110.732 90.000 Input sequence file: 1zkg-2.3-parrot-noncs.fasta_lf Building free atoms model in initial map for 3392 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: 29.148 2.300 Wilson plot Bfac: 41.24 21357 reflections ( 99.93 % complete ) and 0 restraints for refining 3766 atoms. Observations/parameters ratio is 1.42 ------------------------------------------------------ Starting model: R = 0.3365 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2520 (Rfree = 0.000) for 3766 atoms. Found 53 (86 requested) and removed 48 (43 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.52 2.42 NCS extension: 0 residues added, 3771 seeds are put forward Round 1: 251 peptides, 40 chains. Longest chain 18 peptides. Score 0.481 Round 2: 284 peptides, 31 chains. Longest chain 25 peptides. Score 0.666 Round 3: 297 peptides, 25 chains. Longest chain 40 peptides. Score 0.745 Round 4: 312 peptides, 25 chains. Longest chain 29 peptides. Score 0.769 Round 5: 326 peptides, 24 chains. Longest chain 29 peptides. Score 0.796 Taking the results from Round 5 Chains 27, Residues 302, Estimated correctness of the model 94.0 % 6 chains (111 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 37 A and 40 A 26 chains (304 residues) following loop building 5 chains (113 residues) in sequence following loop building ------------------------------------------------------ 21357 reflections ( 99.93 % complete ) and 5310 restraints for refining 3215 atoms. 3651 conditional restraints added. Observations/parameters ratio is 1.66 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2886 (Rfree = 0.000) for 3215 atoms. Found 73 (73 requested) and removed 44 (36 requested) atoms. Cycle 2: After refmac, R = 0.2690 (Rfree = 0.000) for 3205 atoms. Found 49 (73 requested) and removed 39 (37 requested) atoms. Cycle 3: After refmac, R = 0.2555 (Rfree = 0.000) for 3188 atoms. Found 34 (70 requested) and removed 37 (36 requested) atoms. Cycle 4: After refmac, R = 0.2464 (Rfree = 0.000) for 3173 atoms. Found 21 (69 requested) and removed 36 (36 requested) atoms. Cycle 5: After refmac, R = 0.2431 (Rfree = 0.000) for 3145 atoms. Found 23 (66 requested) and removed 36 (36 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.45 2.35 NCS extension: 14 residues added (8 deleted due to clashes), 3157 seeds are put forward Round 1: 321 peptides, 26 chains. Longest chain 43 peptides. Score 0.775 Round 2: 337 peptides, 21 chains. Longest chain 63 peptides. Score 0.829 Round 3: 349 peptides, 20 chains. Longest chain 46 peptides. Score 0.848 Round 4: 334 peptides, 21 chains. Longest chain 33 peptides. Score 0.826 Round 5: 343 peptides, 19 chains. Longest chain 51 peptides. Score 0.848 Taking the results from Round 5 Chains 25, Residues 324, Estimated correctness of the model 96.5 % 8 chains (190 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 64 B and 75 B 24 chains (327 residues) following loop building 7 chains (200 residues) in sequence following loop building ------------------------------------------------------ 21357 reflections ( 99.93 % complete ) and 4440 restraints for refining 3216 atoms. 2268 conditional restraints added. Observations/parameters ratio is 1.66 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2897 (Rfree = 0.000) for 3216 atoms. Found 66 (66 requested) and removed 50 (36 requested) atoms. Cycle 7: After refmac, R = 0.2654 (Rfree = 0.000) for 3209 atoms. Found 43 (65 requested) and removed 38 (37 requested) atoms. Cycle 8: After refmac, R = 0.2534 (Rfree = 0.000) for 3203 atoms. Found 30 (63 requested) and removed 39 (36 requested) atoms. Cycle 9: After refmac, R = 0.2482 (Rfree = 0.000) for 3187 atoms. Found 31 (61 requested) and removed 36 (36 requested) atoms. Cycle 10: After refmac, R = 0.2462 (Rfree = 0.000) for 3177 atoms. Found 22 (60 requested) and removed 36 (36 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.48 2.38 NCS extension: 20 residues added (1 deleted due to clashes), 3196 seeds are put forward Round 1: 335 peptides, 21 chains. Longest chain 37 peptides. Score 0.827 Round 2: 354 peptides, 19 chains. Longest chain 57 peptides. Score 0.859 Round 3: 358 peptides, 21 chains. Longest chain 39 peptides. Score 0.852 Round 4: 364 peptides, 15 chains. Longest chain 58 peptides. Score 0.887 Round 5: 356 peptides, 22 chains. Longest chain 35 peptides. Score 0.844 Taking the results from Round 4 Chains 20, Residues 349, Estimated correctness of the model 98.0 % 7 chains (259 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 178 A and 184 A Built loop between residues 180 B and 187 B 16 chains (358 residues) following loop building 5 chains (270 residues) in sequence following loop building ------------------------------------------------------ 21357 reflections ( 99.93 % complete ) and 4039 restraints for refining 3370 atoms. 1393 conditional restraints added. Observations/parameters ratio is 1.58 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2758 (Rfree = 0.000) for 3370 atoms. Found 48 (62 requested) and removed 73 (38 requested) atoms. Cycle 12: After refmac, R = 0.2530 (Rfree = 0.000) for 3330 atoms. Found 33 (59 requested) and removed 42 (38 requested) atoms. Cycle 13: After refmac, R = 0.2382 (Rfree = 0.000) for 3311 atoms. Found 30 (58 requested) and removed 41 (38 requested) atoms. Cycle 14: After refmac, R = 0.2313 (Rfree = 0.000) for 3296 atoms. Found 26 (55 requested) and removed 39 (37 requested) atoms. Cycle 15: After refmac, R = 0.2263 (Rfree = 0.000) for 3281 atoms. Found 26 (54 requested) and removed 38 (37 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.46 2.36 NCS extension: 194 residues added (7 deleted due to clashes), 3466 seeds are put forward Round 1: 359 peptides, 14 chains. Longest chain 62 peptides. Score 0.888 Round 2: 365 peptides, 15 chains. Longest chain 64 peptides. Score 0.888 Round 3: 376 peptides, 15 chains. Longest chain 58 peptides. Score 0.896 Round 4: 365 peptides, 13 chains. Longest chain 65 peptides. Score 0.897 Round 5: 361 peptides, 18 chains. Longest chain 86 peptides. Score 0.870 Taking the results from Round 4 Chains 13, Residues 352, Estimated correctness of the model 98.3 % 9 chains (318 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 45 A and 48 A Built loop between residues 58 A and 66 A Built loop between residues 76 B and 86 B Built loop between residues 177 B and 188 B 7 chains (369 residues) following loop building 5 chains (346 residues) in sequence following loop building ------------------------------------------------------ 21357 reflections ( 99.93 % complete ) and 3732 restraints for refining 3547 atoms. 705 conditional restraints added. Observations/parameters ratio is 1.51 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2762 (Rfree = 0.000) for 3547 atoms. Found 57 (57 requested) and removed 77 (40 requested) atoms. Cycle 17: After refmac, R = 0.2440 (Rfree = 0.000) for 3508 atoms. Found 55 (55 requested) and removed 48 (40 requested) atoms. Cycle 18: After refmac, R = 0.2296 (Rfree = 0.000) for 3509 atoms. Found 39 (53 requested) and removed 43 (40 requested) atoms. Cycle 19: After refmac, R = 0.2232 (Rfree = 0.000) for 3503 atoms. Found 41 (51 requested) and removed 42 (40 requested) atoms. Cycle 20: After refmac, R = 0.2185 (Rfree = 0.000) for 3501 atoms. Found 31 (50 requested) and removed 44 (40 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.45 2.35 NCS extension: 65 residues added (33 deleted due to clashes), 3565 seeds are put forward Round 1: 360 peptides, 11 chains. Longest chain 70 peptides. Score 0.902 Round 2: 369 peptides, 17 chains. Longest chain 40 peptides. Score 0.882 Round 3: 360 peptides, 16 chains. Longest chain 60 peptides. Score 0.879 Round 4: 353 peptides, 17 chains. Longest chain 53 peptides. Score 0.868 Round 5: 352 peptides, 18 chains. Longest chain 37 peptides. Score 0.862 Taking the results from Round 1 Chains 11, Residues 349, Estimated correctness of the model 98.4 % 8 chains (331 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 40 A and 46 A Built loop between residues 179 A and 190 A Built loop between residues 81 B and 86 B Built loop between residues 146 B and 150 B 7 chains (371 residues) following loop building 4 chains (353 residues) in sequence following loop building ------------------------------------------------------ 21357 reflections ( 99.93 % complete ) and 3824 restraints for refining 3570 atoms. 734 conditional restraints added. Observations/parameters ratio is 1.50 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2448 (Rfree = 0.000) for 3570 atoms. Found 49 (49 requested) and removed 57 (41 requested) atoms. Cycle 22: After refmac, R = 0.2220 (Rfree = 0.000) for 3554 atoms. Found 40 (47 requested) and removed 42 (40 requested) atoms. Cycle 23: After refmac, R = 0.2120 (Rfree = 0.000) for 3550 atoms. Found 37 (45 requested) and removed 41 (40 requested) atoms. Cycle 24: After refmac, R = 0.2046 (Rfree = 0.000) for 3543 atoms. Found 36 (44 requested) and removed 42 (40 requested) atoms. Cycle 25: After refmac, R = 0.1982 (Rfree = 0.000) for 3537 atoms. Found 30 (42 requested) and removed 44 (40 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.45 2.35 NCS extension: 26 residues added (7 deleted due to clashes), 3552 seeds are put forward Round 1: 368 peptides, 10 chains. Longest chain 92 peptides. Score 0.912 Round 2: 377 peptides, 11 chains. Longest chain 66 peptides. Score 0.914 Round 3: 363 peptides, 17 chains. Longest chain 71 peptides. Score 0.877 Round 4: 374 peptides, 13 chains. Longest chain 89 peptides. Score 0.903 Round 5: 360 peptides, 15 chains. Longest chain 68 peptides. Score 0.884 Taking the results from Round 2 Chains 12, Residues 366, Estimated correctness of the model 98.8 % 8 chains (303 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 36 A and 39 A Built loop between residues 124 A and 127 A Built loop between residues 190 A and 194 A 8 chains (372 residues) following loop building 5 chains (310 residues) in sequence following loop building ------------------------------------------------------ 21357 reflections ( 99.93 % complete ) and 4034 restraints for refining 3463 atoms. 1183 conditional restraints added. Observations/parameters ratio is 1.54 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2361 (Rfree = 0.000) for 3463 atoms. Found 39 (39 requested) and removed 54 (39 requested) atoms. Cycle 27: After refmac, R = 0.2167 (Rfree = 0.000) for 3439 atoms. Found 39 (39 requested) and removed 40 (39 requested) atoms. Cycle 28: After refmac, R = 0.2071 (Rfree = 0.000) for 3435 atoms. Found 22 (39 requested) and removed 40 (39 requested) atoms. Cycle 29: After refmac, R = 0.2027 (Rfree = 0.000) for 3415 atoms. Found 24 (39 requested) and removed 39 (39 requested) atoms. Cycle 30: After refmac, R = 0.1990 (Rfree = 0.000) for 3397 atoms. Found 21 (39 requested) and removed 39 (39 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.44 2.34 NCS extension: 154 residues added (31 deleted due to clashes), 3535 seeds are put forward Round 1: 373 peptides, 14 chains. Longest chain 86 peptides. Score 0.898 Round 2: 380 peptides, 13 chains. Longest chain 103 peptides. Score 0.907 Round 3: 377 peptides, 13 chains. Longest chain 94 peptides. Score 0.905 Round 4: 372 peptides, 19 chains. Longest chain 64 peptides. Score 0.875 Round 5: 374 peptides, 15 chains. Longest chain 62 peptides. Score 0.895 Taking the results from Round 2 Chains 14, Residues 367, Estimated correctness of the model 98.6 % 8 chains (343 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 37 A and 41 A Built loop between residues 142 A and 146 A Built loop between residues 181 A and 184 A Built loop between residues 179 B and 189 B 8 chains (379 residues) following loop building 4 chains (360 residues) in sequence following loop building ------------------------------------------------------ 21357 reflections ( 99.93 % complete ) and 3681 restraints for refining 3473 atoms. 554 conditional restraints added. Observations/parameters ratio is 1.54 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2261 (Rfree = 0.000) for 3473 atoms. Found 39 (39 requested) and removed 46 (39 requested) atoms. Cycle 32: After refmac, R = 0.2073 (Rfree = 0.000) for 3463 atoms. Found 39 (39 requested) and removed 39 (39 requested) atoms. Cycle 33: After refmac, R = 0.1996 (Rfree = 0.000) for 3461 atoms. Found 39 (39 requested) and removed 39 (39 requested) atoms. Cycle 34: After refmac, R = 0.1930 (Rfree = 0.000) for 3458 atoms. Found 39 (39 requested) and removed 39 (39 requested) atoms. Cycle 35: After refmac, R = 0.1895 (Rfree = 0.000) for 3458 atoms. Found 39 (39 requested) and removed 43 (39 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.45 2.35 NCS extension: 326 residues added (103 deleted due to clashes), 3788 seeds are put forward Round 1: 372 peptides, 12 chains. Longest chain 70 peptides. Score 0.906 Round 2: 380 peptides, 10 chains. Longest chain 104 peptides. Score 0.919 Round 3: 371 peptides, 16 chains. Longest chain 60 peptides. Score 0.888 Round 4: 377 peptides, 13 chains. Longest chain 93 peptides. Score 0.905 Round 5: 368 peptides, 22 chains. Longest chain 38 peptides. Score 0.856 Taking the results from Round 2 Chains 10, Residues 370, Estimated correctness of the model 98.9 % 6 chains (343 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 36 B and 39 B Built loop between residues 106 B and 109 B 8 chains (374 residues) following loop building 4 chains (347 residues) in sequence following loop building ------------------------------------------------------ 21357 reflections ( 99.93 % complete ) and 3846 restraints for refining 3436 atoms. 813 conditional restraints added. Observations/parameters ratio is 1.55 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2258 (Rfree = 0.000) for 3436 atoms. Found 39 (39 requested) and removed 45 (39 requested) atoms. Cycle 37: After refmac, R = 0.1992 (Rfree = 0.000) for 3429 atoms. Found 39 (39 requested) and removed 41 (39 requested) atoms. Cycle 38: After refmac, R = 0.1927 (Rfree = 0.000) for 3424 atoms. Found 39 (39 requested) and removed 39 (39 requested) atoms. Cycle 39: After refmac, R = 0.1879 (Rfree = 0.000) for 3424 atoms. Found 39 (39 requested) and removed 44 (39 requested) atoms. Cycle 40: After refmac, R = 0.1859 (Rfree = 0.000) for 3419 atoms. Found 39 (39 requested) and removed 42 (39 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.44 2.34 NCS extension: 209 residues added (54 deleted due to clashes), 3627 seeds are put forward Round 1: 371 peptides, 12 chains. Longest chain 85 peptides. Score 0.906 Round 2: 370 peptides, 13 chains. Longest chain 69 peptides. Score 0.901 Round 3: 375 peptides, 17 chains. Longest chain 38 peptides. Score 0.887 Round 4: 370 peptides, 15 chains. Longest chain 54 peptides. Score 0.892 Round 5: 377 peptides, 17 chains. Longest chain 52 peptides. Score 0.888 Taking the results from Round 1 Chains 12, Residues 359, Estimated correctness of the model 98.5 % 8 chains (329 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 103 A and 106 A Built loop between residues 181 A and 189 A Built loop between residues 119 B and 127 B 8 chains (372 residues) following loop building 5 chains (345 residues) in sequence following loop building ------------------------------------------------------ 21357 reflections ( 99.93 % complete ) and 3946 restraints for refining 3470 atoms. 922 conditional restraints added. Observations/parameters ratio is 1.54 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2173 (Rfree = 0.000) for 3470 atoms. Found 39 (39 requested) and removed 47 (39 requested) atoms. Cycle 42: After refmac, R = 0.2018 (Rfree = 0.000) for 3457 atoms. Found 39 (39 requested) and removed 40 (39 requested) atoms. Cycle 43: After refmac, R = 0.1953 (Rfree = 0.000) for 3454 atoms. Found 33 (39 requested) and removed 40 (39 requested) atoms. Cycle 44: After refmac, R = 0.1898 (Rfree = 0.000) for 3446 atoms. Found 39 (39 requested) and removed 42 (39 requested) atoms. Cycle 45: After refmac, R = 0.1869 (Rfree = 0.000) for 3442 atoms. Found 39 (39 requested) and removed 42 (39 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.44 2.34 NCS extension: 69 residues added (26 deleted due to clashes), 3517 seeds are put forward Round 1: 365 peptides, 12 chains. Longest chain 80 peptides. Score 0.902 Round 2: 378 peptides, 11 chains. Longest chain 125 peptides. Score 0.914 Round 3: 380 peptides, 13 chains. Longest chain 71 peptides. Score 0.907 Round 4: 372 peptides, 15 chains. Longest chain 55 peptides. Score 0.893 Round 5: 371 peptides, 16 chains. Longest chain 60 peptides. Score 0.888 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 13, Residues 367, Estimated correctness of the model 98.8 % 9 chains (340 residues) have been docked in sequence Sequence coverage is 92 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 72 A and 79 A Built loop between residues 99 A and 102 A Built loop between residues 154 A and 157 A Built loop between residues 177 A and 186 A Built loop between residues 181 B and 184 B 6 chains (382 residues) following loop building 4 chains (360 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 21357 reflections ( 99.93 % complete ) and 3166 restraints for refining 3114 atoms. Observations/parameters ratio is 1.71 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2645 (Rfree = 0.000) for 3114 atoms. Found 19 (35 requested) and removed 0 (35 requested) atoms. Cycle 47: After refmac, R = 0.2441 (Rfree = 0.000) for 3114 atoms. Found 16 (36 requested) and removed 0 (36 requested) atoms. Cycle 48: After refmac, R = 0.2368 (Rfree = 0.000) for 3114 atoms. Found 6 (36 requested) and removed 0 (36 requested) atoms. Cycle 49: After refmac, R = 0.2322 (Rfree = 0.000) for 3114 atoms. Found 3 (36 requested) and removed 6 (36 requested) atoms. Writing output files ... Normal termination of warpNtrace Mon 24 Dec 08:21:06 GMT 2018 Job finished. TimeTaking 45.68 Used memory is bytes: 17695472