Sun 23 Dec 23:47:24 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 1z85-2.1-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/1z85-2.1-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/1z85-2.1-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1z85-2.1-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/1z85-2.1-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1z85-2.1-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 23:47:29 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/mrncs/ArpWArp/wArpResults/WorkingDir/1z85-2.1-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1z85-2.1-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 496 and 0 Target number of residues in the AU: 496 Target solvent content: 0.5342 Checking the provided sequence file Detected sequence length: 234 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 468 Adjusted target solvent content: 0.56 Input MTZ file: 1z85-2.1-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: 65.676 82.546 106.310 90.000 90.000 90.000 Input sequence file: 1z85-2.1-parrot-mrncs.fasta_lf Building free atoms model in initial map for 3744 target number of atoms Had to go as low as 0.75 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: 65.199 2.120 Wilson plot Bfac: 31.32 33464 reflections ( 99.93 % complete ) and 0 restraints for refining 4129 atoms. Observations/parameters ratio is 2.03 ------------------------------------------------------ Starting model: R = 0.3611 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.3086 (Rfree = 0.000) for 4129 atoms. Found 104 (119 requested) and removed 63 (59 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.31 2.13 NCS extension: 0 residues added, 4170 seeds are put forward Round 1: 318 peptides, 35 chains. Longest chain 39 peptides. Score 0.647 Round 2: 348 peptides, 23 chains. Longest chain 62 peptides. Score 0.784 Round 3: 368 peptides, 19 chains. Longest chain 61 peptides. Score 0.830 Round 4: 375 peptides, 18 chains. Longest chain 59 peptides. Score 0.842 Round 5: 372 peptides, 19 chains. Longest chain 71 peptides. Score 0.834 Taking the results from Round 4 Chains 23, Residues 357, Estimated correctness of the model 97.1 % 10 chains (287 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 37 A and 40 A Built loop between residues 138 B and 145 B Built loop between residues 166 B and 173 B 18 chains (365 residues) following loop building 7 chains (301 residues) in sequence following loop building ------------------------------------------------------ 33464 reflections ( 99.93 % complete ) and 4525 restraints for refining 3760 atoms. 1849 conditional restraints added. Observations/parameters ratio is 2.23 ------------------------------------------------------ Cycle 1: After refmac, R = 0.3136 (Rfree = 0.000) for 3760 atoms. Found 109 (109 requested) and removed 58 (54 requested) atoms. Cycle 2: After refmac, R = 0.2852 (Rfree = 0.000) for 3777 atoms. Found 89 (108 requested) and removed 57 (55 requested) atoms. Cycle 3: After refmac, R = 0.2632 (Rfree = 0.000) for 3764 atoms. Found 57 (106 requested) and removed 42 (55 requested) atoms. Cycle 4: After refmac, R = 0.2532 (Rfree = 0.000) for 3749 atoms. Found 68 (102 requested) and removed 31 (54 requested) atoms. Cycle 5: After refmac, R = 0.2456 (Rfree = 0.000) for 3776 atoms. Found 55 (102 requested) and removed 36 (54 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.26 2.09 NCS extension: 42 residues added (81 deleted due to clashes), 3848 seeds are put forward Round 1: 379 peptides, 15 chains. Longest chain 132 peptides. Score 0.861 Round 2: 386 peptides, 15 chains. Longest chain 133 peptides. Score 0.866 Round 3: 395 peptides, 16 chains. Longest chain 127 peptides. Score 0.869 Round 4: 400 peptides, 11 chains. Longest chain 141 peptides. Score 0.894 Round 5: 389 peptides, 14 chains. Longest chain 127 peptides. Score 0.873 Taking the results from Round 4 Chains 15, Residues 389, Estimated correctness of the model 98.6 % 9 chains (370 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 39 A and 45 A Built loop between residues 131 A and 134 A Built loop between residues 168 A and 173 A Built loop between residues 207 B and 215 B 9 chains (405 residues) following loop building 5 chains (388 residues) in sequence following loop building ------------------------------------------------------ 33464 reflections ( 99.93 % complete ) and 3856 restraints for refining 3776 atoms. 649 conditional restraints added. Observations/parameters ratio is 2.22 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2640 (Rfree = 0.000) for 3776 atoms. Found 85 (100 requested) and removed 58 (54 requested) atoms. Cycle 7: After refmac, R = 0.2426 (Rfree = 0.000) for 3793 atoms. Found 57 (99 requested) and removed 55 (55 requested) atoms. Cycle 8: After refmac, R = 0.2291 (Rfree = 0.000) for 3786 atoms. Found 47 (97 requested) and removed 32 (55 requested) atoms. Cycle 9: After refmac, R = 0.2215 (Rfree = 0.000) for 3792 atoms. Found 48 (95 requested) and removed 21 (55 requested) atoms. Cycle 10: After refmac, R = 0.2147 (Rfree = 0.000) for 3811 atoms. Found 47 (95 requested) and removed 28 (55 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.26 2.09 NCS extension: 97 residues added (104 deleted due to clashes), 3931 seeds are put forward Round 1: 400 peptides, 12 chains. Longest chain 141 peptides. Score 0.890 Round 2: 400 peptides, 13 chains. Longest chain 78 peptides. Score 0.886 Round 3: 405 peptides, 12 chains. Longest chain 142 peptides. Score 0.893 Round 4: 400 peptides, 13 chains. Longest chain 75 peptides. Score 0.886 Round 5: 399 peptides, 12 chains. Longest chain 144 peptides. Score 0.889 Taking the results from Round 3 Chains 16, Residues 393, Estimated correctness of the model 98.6 % 9 chains (370 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 33 A and 44 A Built loop between residues 93 A and 96 A Built loop between residues 167 A and 172 A Built loop between residues 207 B and 214 B 11 chains (412 residues) following loop building 5 chains (392 residues) in sequence following loop building ------------------------------------------------------ 33464 reflections ( 99.93 % complete ) and 3832 restraints for refining 3787 atoms. 568 conditional restraints added. Observations/parameters ratio is 2.21 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2467 (Rfree = 0.000) for 3787 atoms. Found 92 (92 requested) and removed 56 (54 requested) atoms. Cycle 12: After refmac, R = 0.2278 (Rfree = 0.000) for 3815 atoms. Found 64 (90 requested) and removed 55 (55 requested) atoms. Cycle 13: After refmac, R = 0.2173 (Rfree = 0.000) for 3816 atoms. Found 43 (88 requested) and removed 39 (55 requested) atoms. Cycle 14: After refmac, R = 0.2120 (Rfree = 0.000) for 3815 atoms. Found 40 (86 requested) and removed 20 (55 requested) atoms. Cycle 15: After refmac, R = 0.2087 (Rfree = 0.000) for 3829 atoms. Found 35 (87 requested) and removed 17 (55 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.26 2.09 NCS extension: 84 residues added (117 deleted due to clashes), 3939 seeds are put forward Round 1: 404 peptides, 10 chains. Longest chain 142 peptides. Score 0.901 Round 2: 411 peptides, 10 chains. Longest chain 92 peptides. Score 0.905 Round 3: 417 peptides, 11 chains. Longest chain 144 peptides. Score 0.905 Round 4: 415 peptides, 9 chains. Longest chain 117 peptides. Score 0.911 Round 5: 417 peptides, 9 chains. Longest chain 144 peptides. Score 0.912 Taking the results from Round 5 Chains 16, Residues 408, Estimated correctness of the model 99.0 % 7 chains (379 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 36 A and 44 A Built loop between residues 207 B and 216 B 13 chains (418 residues) following loop building 5 chains (394 residues) in sequence following loop building ------------------------------------------------------ 33464 reflections ( 99.93 % complete ) and 3808 restraints for refining 3816 atoms. 509 conditional restraints added. Observations/parameters ratio is 2.19 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2371 (Rfree = 0.000) for 3816 atoms. Found 86 (86 requested) and removed 55 (55 requested) atoms. Cycle 17: After refmac, R = 0.2216 (Rfree = 0.000) for 3834 atoms. Found 65 (84 requested) and removed 46 (55 requested) atoms. Cycle 18: After refmac, R = 0.2128 (Rfree = 0.000) for 3847 atoms. Found 57 (82 requested) and removed 32 (55 requested) atoms. Cycle 19: After refmac, R = 0.2066 (Rfree = 0.000) for 3868 atoms. Found 59 (81 requested) and removed 29 (56 requested) atoms. Cycle 20: After refmac, R = 0.2015 (Rfree = 0.000) for 3893 atoms. Found 61 (81 requested) and removed 33 (56 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.26 2.09 NCS extension: 82 residues added (119 deleted due to clashes), 4007 seeds are put forward Round 1: 408 peptides, 11 chains. Longest chain 144 peptides. Score 0.899 Round 2: 412 peptides, 9 chains. Longest chain 80 peptides. Score 0.909 Round 3: 411 peptides, 13 chains. Longest chain 101 peptides. Score 0.893 Round 4: 418 peptides, 9 chains. Longest chain 154 peptides. Score 0.913 Round 5: 408 peptides, 12 chains. Longest chain 104 peptides. Score 0.895 Taking the results from Round 4 Chains 14, Residues 409, Estimated correctness of the model 99.0 % 8 chains (392 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 37 A and 45 A Built loop between residues 57 A and 66 A Built loop between residues 92 A and 95 A Built loop between residues 130 A and 133 A 9 chains (425 residues) following loop building 4 chains (411 residues) in sequence following loop building ------------------------------------------------------ 33464 reflections ( 99.93 % complete ) and 3787 restraints for refining 3886 atoms. 404 conditional restraints added. Observations/parameters ratio is 2.15 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2344 (Rfree = 0.000) for 3886 atoms. Found 78 (78 requested) and removed 57 (56 requested) atoms. Cycle 22: After refmac, R = 0.2185 (Rfree = 0.000) for 3900 atoms. Found 56 (77 requested) and removed 56 (56 requested) atoms. Cycle 23: After refmac, R = 0.2095 (Rfree = 0.000) for 3895 atoms. Found 55 (75 requested) and removed 28 (56 requested) atoms. Cycle 24: After refmac, R = 0.2040 (Rfree = 0.000) for 3921 atoms. Found 44 (72 requested) and removed 24 (56 requested) atoms. Cycle 25: After refmac, R = 0.1988 (Rfree = 0.000) for 3939 atoms. Found 44 (71 requested) and removed 20 (57 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.26 2.09 NCS extension: 104 residues added (112 deleted due to clashes), 4070 seeds are put forward Round 1: 412 peptides, 10 chains. Longest chain 144 peptides. Score 0.906 Round 2: 424 peptides, 8 chains. Longest chain 80 peptides. Score 0.920 Round 3: 419 peptides, 10 chains. Longest chain 148 peptides. Score 0.910 Round 4: 429 peptides, 5 chains. Longest chain 193 peptides. Score 0.932 Round 5: 419 peptides, 9 chains. Longest chain 84 peptides. Score 0.913 Taking the results from Round 4 Chains 6, Residues 424, Estimated correctness of the model 99.4 % 5 chains (423 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 206 A and 215 A Built loop between residues 93 B and 97 B 3 chains (434 residues) following loop building 3 chains (434 residues) in sequence following loop building ------------------------------------------------------ 33464 reflections ( 99.93 % complete ) and 3737 restraints for refining 3952 atoms. 226 conditional restraints added. Observations/parameters ratio is 2.12 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2337 (Rfree = 0.000) for 3952 atoms. Found 71 (71 requested) and removed 62 (57 requested) atoms. Cycle 27: After refmac, R = 0.2165 (Rfree = 0.000) for 3951 atoms. Found 68 (68 requested) and removed 57 (57 requested) atoms. Cycle 28: After refmac, R = 0.2062 (Rfree = 0.000) for 3958 atoms. Found 55 (66 requested) and removed 48 (57 requested) atoms. Cycle 29: After refmac, R = 0.2026 (Rfree = 0.000) for 3960 atoms. Found 61 (64 requested) and removed 42 (57 requested) atoms. Cycle 30: After refmac, R = 0.1994 (Rfree = 0.000) for 3978 atoms. Found 56 (62 requested) and removed 40 (57 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.25 2.08 NCS extension: 21 residues added (18 deleted due to clashes), 4018 seeds are put forward Round 1: 416 peptides, 9 chains. Longest chain 143 peptides. Score 0.912 Round 2: 416 peptides, 12 chains. Longest chain 80 peptides. Score 0.900 Round 3: 417 peptides, 11 chains. Longest chain 73 peptides. Score 0.905 Round 4: 415 peptides, 12 chains. Longest chain 143 peptides. Score 0.900 Round 5: 417 peptides, 11 chains. Longest chain 80 peptides. Score 0.905 Taking the results from Round 1 Chains 11, Residues 407, Estimated correctness of the model 99.0 % 7 chains (386 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 41 A and 46 A Built loop between residues 172 A and 176 A Built loop between residues 207 B and 213 B 7 chains (417 residues) following loop building 4 chains (398 residues) in sequence following loop building ------------------------------------------------------ 33464 reflections ( 99.93 % complete ) and 3955 restraints for refining 3915 atoms. 651 conditional restraints added. Observations/parameters ratio is 2.14 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2301 (Rfree = 0.000) for 3915 atoms. Found 59 (59 requested) and removed 57 (56 requested) atoms. Cycle 32: After refmac, R = 0.2132 (Rfree = 0.000) for 3912 atoms. Found 56 (56 requested) and removed 52 (56 requested) atoms. Cycle 33: After refmac, R = 0.2050 (Rfree = 0.000) for 3912 atoms. Found 43 (56 requested) and removed 28 (56 requested) atoms. Cycle 34: After refmac, R = 0.2000 (Rfree = 0.000) for 3925 atoms. Found 40 (56 requested) and removed 20 (56 requested) atoms. Cycle 35: After refmac, R = 0.1965 (Rfree = 0.000) for 3942 atoms. Found 49 (57 requested) and removed 17 (57 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.26 2.09 NCS extension: 67 residues added (29 deleted due to clashes), 4044 seeds are put forward Round 1: 405 peptides, 10 chains. Longest chain 142 peptides. Score 0.901 Round 2: 412 peptides, 9 chains. Longest chain 79 peptides. Score 0.909 Round 3: 409 peptides, 12 chains. Longest chain 101 peptides. Score 0.896 Round 4: 408 peptides, 11 chains. Longest chain 136 peptides. Score 0.899 Round 5: 407 peptides, 12 chains. Longest chain 79 peptides. Score 0.895 Taking the results from Round 2 Chains 13, Residues 403, Estimated correctness of the model 98.9 % 9 chains (392 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 36 A and 45 A Built loop between residues 93 A and 96 A Built loop between residues 144 A and 147 A Built loop between residues 205 A and 216 A Built loop between residues 93 B and 97 B Built loop between residues 207 B and 213 B 5 chains (429 residues) following loop building 3 chains (422 residues) in sequence following loop building ------------------------------------------------------ 33464 reflections ( 99.93 % complete ) and 3850 restraints for refining 3970 atoms. 412 conditional restraints added. Observations/parameters ratio is 2.11 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2357 (Rfree = 0.000) for 3970 atoms. Found 57 (57 requested) and removed 59 (57 requested) atoms. Cycle 37: After refmac, R = 0.2176 (Rfree = 0.000) for 3961 atoms. Found 57 (57 requested) and removed 57 (57 requested) atoms. Cycle 38: After refmac, R = 0.2078 (Rfree = 0.000) for 3958 atoms. Found 57 (57 requested) and removed 53 (57 requested) atoms. Cycle 39: After refmac, R = 0.2014 (Rfree = 0.000) for 3961 atoms. Found 57 (57 requested) and removed 35 (57 requested) atoms. Cycle 40: After refmac, R = 0.1976 (Rfree = 0.000) for 3982 atoms. Found 57 (57 requested) and removed 49 (57 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.25 2.08 NCS extension: 130 residues added (81 deleted due to clashes), 4127 seeds are put forward Round 1: 408 peptides, 12 chains. Longest chain 143 peptides. Score 0.895 Round 2: 412 peptides, 10 chains. Longest chain 80 peptides. Score 0.906 Round 3: 404 peptides, 13 chains. Longest chain 138 peptides. Score 0.889 Round 4: 404 peptides, 13 chains. Longest chain 80 peptides. Score 0.889 Round 5: 411 peptides, 9 chains. Longest chain 144 peptides. Score 0.909 Taking the results from Round 5 Chains 10, Residues 402, Estimated correctness of the model 98.9 % 6 chains (375 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 37 A and 45 A Built loop between residues 127 A and 130 A Built loop between residues 207 B and 213 B 6 chains (414 residues) following loop building 3 chains (389 residues) in sequence following loop building ------------------------------------------------------ 33464 reflections ( 99.93 % complete ) and 3947 restraints for refining 3845 atoms. 713 conditional restraints added. Observations/parameters ratio is 2.18 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2415 (Rfree = 0.000) for 3845 atoms. Found 55 (55 requested) and removed 57 (55 requested) atoms. Cycle 42: After refmac, R = 0.2214 (Rfree = 0.000) for 3837 atoms. Found 55 (55 requested) and removed 48 (55 requested) atoms. Cycle 43: After refmac, R = 0.2099 (Rfree = 0.000) for 3839 atoms. Found 55 (55 requested) and removed 29 (55 requested) atoms. Cycle 44: After refmac, R = 0.2038 (Rfree = 0.000) for 3863 atoms. Found 51 (56 requested) and removed 29 (56 requested) atoms. Cycle 45: After refmac, R = 0.1988 (Rfree = 0.000) for 3884 atoms. Found 38 (56 requested) and removed 28 (56 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.26 2.09 NCS extension: 99 residues added (111 deleted due to clashes), 4001 seeds are put forward Round 1: 410 peptides, 10 chains. Longest chain 143 peptides. Score 0.904 Round 2: 413 peptides, 11 chains. Longest chain 80 peptides. Score 0.902 Round 3: 412 peptides, 11 chains. Longest chain 138 peptides. Score 0.902 Round 4: 411 peptides, 11 chains. Longest chain 106 peptides. Score 0.901 Round 5: 413 peptides, 10 chains. Longest chain 80 peptides. Score 0.906 Taking the results from Round 5 Last building cycle: Chain fragments will be rearranged Chains 15, Residues 403, Estimated correctness of the model 98.9 % 9 chains (380 residues) have been docked in sequence Sequence coverage is 94 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 37 A and 45 A Built loop between residues 93 A and 96 A Built loop between residues 144 A and 147 A Built loop between residues 206 A and 216 A Built loop between residues 93 B and 97 B Built loop between residues 207 B and 213 B 7 chains (427 residues) following loop building 3 chains (408 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 33464 reflections ( 99.93 % complete ) and 3375 restraints for refining 3332 atoms. Observations/parameters ratio is 2.51 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2893 (Rfree = 0.000) for 3332 atoms. Found 43 (48 requested) and removed 0 (48 requested) atoms. Cycle 47: After refmac, R = 0.2649 (Rfree = 0.000) for 3332 atoms. Found 21 (48 requested) and removed 0 (48 requested) atoms. Cycle 48: After refmac, R = 0.2487 (Rfree = 0.000) for 3332 atoms. Found 23 (49 requested) and removed 2 (49 requested) atoms. Cycle 49: After refmac, R = 0.2383 (Rfree = 0.000) for 3332 atoms. TimeTaking 62.17