Mon 24 Dec 01:13:32 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 2pgc-2.5-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2pgc-2.5-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2pgc-2.5-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2pgc-2.5-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/2pgc-2.5-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2pgc-2.5-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 ============================================================ Mon 24 Dec 01:13:36 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/2pgc-2.5-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2pgc-2.5-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 874 and 0 Target number of residues in the AU: 874 Target solvent content: 0.5950 Checking the provided sequence file Detected sequence length: 207 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 5 Adjusted target number of residues: 1035 Adjusted target solvent content: 0.52 Input MTZ file: 2pgc-2.5-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: 18 Cell parameters: 137.477 139.862 60.737 90.000 90.000 90.000 Input sequence file: 2pgc-2.5-parrot-mrncs.fasta_lf Building free atoms model in initial map for 8280 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 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: 98.043 2.530 Wilson plot Bfac: 50.47 36493 reflections ( 98.58 % complete ) and 0 restraints for refining 9240 atoms. Observations/parameters ratio is 0.99 ------------------------------------------------------ Starting model: R = 0.3178 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2416 (Rfree = 0.000) for 9240 atoms. Found 91 (161 requested) and removed 91 (80 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.78 2.71 NCS extension: 0 residues added, 9240 seeds are put forward Round 1: 687 peptides, 93 chains. Longest chain 26 peptides. Score 0.592 Round 2: 773 peptides, 80 chains. Longest chain 41 peptides. Score 0.720 Round 3: 823 peptides, 68 chains. Longest chain 46 peptides. Score 0.790 Round 4: 866 peptides, 63 chains. Longest chain 48 peptides. Score 0.826 Round 5: 848 peptides, 59 chains. Longest chain 63 peptides. Score 0.827 Taking the results from Round 5 Chains 67, Residues 789, Estimated correctness of the model 94.0 % 22 chains (498 residues) have been docked in sequence Building loops using Loopy2018 67 chains (789 residues) following loop building 22 chains (498 residues) in sequence following loop building ------------------------------------------------------ 36493 reflections ( 98.58 % complete ) and 11611 restraints for refining 7935 atoms. 6562 conditional restraints added. Observations/parameters ratio is 1.15 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2784 (Rfree = 0.000) for 7935 atoms. Found 117 (139 requested) and removed 86 (69 requested) atoms. Cycle 2: After refmac, R = 0.2504 (Rfree = 0.000) for 7885 atoms. Found 57 (136 requested) and removed 76 (69 requested) atoms. Cycle 3: After refmac, R = 0.2347 (Rfree = 0.000) for 7817 atoms. Found 54 (132 requested) and removed 70 (68 requested) atoms. Cycle 4: After refmac, R = 0.2272 (Rfree = 0.000) for 7774 atoms. Found 27 (128 requested) and removed 70 (68 requested) atoms. Cycle 5: After refmac, R = 0.2204 (Rfree = 0.000) for 7725 atoms. Found 32 (124 requested) and removed 67 (67 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.74 2.67 NCS extension: 228 residues added (271 deleted due to clashes), 7940 seeds are put forward Round 1: 844 peptides, 51 chains. Longest chain 54 peptides. Score 0.844 Round 2: 891 peptides, 46 chains. Longest chain 54 peptides. Score 0.874 Round 3: 880 peptides, 46 chains. Longest chain 74 peptides. Score 0.870 Round 4: 891 peptides, 52 chains. Longest chain 74 peptides. Score 0.861 Round 5: 885 peptides, 51 chains. Longest chain 75 peptides. Score 0.861 Taking the results from Round 2 Chains 54, Residues 845, Estimated correctness of the model 96.6 % 22 chains (616 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 23 C and 27 C Built loop between residues 105 C and 108 C Built loop between residues 40 B and 43 B Built loop between residues 181 B and 192 B Built loop between residues 72 D and 77 D 48 chains (855 residues) following loop building 17 chains (637 residues) in sequence following loop building ------------------------------------------------------ 36493 reflections ( 98.58 % complete ) and 10272 restraints for refining 7895 atoms. 4379 conditional restraints added. Observations/parameters ratio is 1.16 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2430 (Rfree = 0.000) for 7895 atoms. Found 99 (124 requested) and removed 85 (69 requested) atoms. Cycle 7: After refmac, R = 0.2176 (Rfree = 0.000) for 7877 atoms. Found 60 (121 requested) and removed 72 (69 requested) atoms. Cycle 8: After refmac, R = 0.2074 (Rfree = 0.000) for 7850 atoms. Found 47 (118 requested) and removed 68 (68 requested) atoms. Cycle 9: After refmac, R = 0.2005 (Rfree = 0.000) for 7822 atoms. Found 46 (115 requested) and removed 71 (68 requested) atoms. Failed to save intermediate PDB Cycle 10: After refmac, R = 0.1977 (Rfree = 0.000) for 7789 atoms. Found 38 (112 requested) and removed 68 (68 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.74 2.67 NCS extension: 310 residues added (483 deleted due to clashes), 8109 seeds are put forward Round 1: 865 peptides, 45 chains. Longest chain 51 peptides. Score 0.866 Round 2: 884 peptides, 38 chains. Longest chain 79 peptides. Score 0.887 Round 3: 873 peptides, 40 chains. Longest chain 86 peptides. Score 0.880 Round 4: 894 peptides, 40 chains. Longest chain 68 peptides. Score 0.886 Round 5: 888 peptides, 45 chains. Longest chain 65 peptides. Score 0.875 Taking the results from Round 2 Chains 41, Residues 846, Estimated correctness of the model 97.2 % 19 chains (676 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 113 C and 116 C Built loop between residues 129 C and 132 C Built loop between residues 183 C and 186 C Built loop between residues 129 E and 139 E Built loop between residues 182 D and 189 D 34 chains (861 residues) following loop building 14 chains (697 residues) in sequence following loop building ------------------------------------------------------ 36493 reflections ( 98.58 % complete ) and 9986 restraints for refining 7895 atoms. 3850 conditional restraints added. Observations/parameters ratio is 1.16 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2291 (Rfree = 0.000) for 7895 atoms. Found 108 (110 requested) and removed 82 (69 requested) atoms. Cycle 12: After refmac, R = 0.2071 (Rfree = 0.000) for 7898 atoms. Found 67 (108 requested) and removed 71 (69 requested) atoms. Cycle 13: After refmac, R = 0.2013 (Rfree = 0.000) for 7885 atoms. Found 55 (105 requested) and removed 70 (69 requested) atoms. Cycle 14: After refmac, R = 0.1993 (Rfree = 0.000) for 7862 atoms. Found 34 (101 requested) and removed 72 (68 requested) atoms. Cycle 15: After refmac, R = 0.1967 (Rfree = 0.000) for 7821 atoms. Found 52 (99 requested) and removed 72 (68 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.75 2.68 NCS extension: 743 residues added (1015 deleted due to clashes), 8558 seeds are put forward Round 1: 903 peptides, 39 chains. Longest chain 76 peptides. Score 0.891 Round 2: 904 peptides, 34 chains. Longest chain 128 peptides. Score 0.901 Round 3: 899 peptides, 42 chains. Longest chain 71 peptides. Score 0.884 Round 4: 910 peptides, 40 chains. Longest chain 60 peptides. Score 0.892 Round 5: 893 peptides, 47 chains. Longest chain 61 peptides. Score 0.872 Taking the results from Round 2 Chains 42, Residues 870, Estimated correctness of the model 97.8 % 19 chains (750 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 44 A and 47 A Built loop between residues 18 C and 23 C Built loop between residues 73 C and 76 C Built loop between residues 129 C and 132 C Built loop between residues 151 B and 154 B Built loop between residues 113 E and 116 E Built loop between residues 129 D and 138 D Built loop between residues 175 D and 186 D 32 chains (895 residues) following loop building 11 chains (782 residues) in sequence following loop building ------------------------------------------------------ 36493 reflections ( 98.58 % complete ) and 9302 restraints for refining 7965 atoms. 2696 conditional restraints added. Observations/parameters ratio is 1.15 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2177 (Rfree = 0.000) for 7965 atoms. Found 97 (97 requested) and removed 81 (69 requested) atoms. Cycle 17: After refmac, R = 0.2029 (Rfree = 0.000) for 7966 atoms. Found 64 (95 requested) and removed 74 (69 requested) atoms. Cycle 18: After refmac, R = 0.1982 (Rfree = 0.000) for 7941 atoms. Found 53 (92 requested) and removed 70 (69 requested) atoms. Cycle 19: After refmac, R = 0.1958 (Rfree = 0.000) for 7919 atoms. Found 48 (88 requested) and removed 72 (69 requested) atoms. Cycle 20: After refmac, R = 0.1973 (Rfree = 0.000) for 7888 atoms. Found 44 (86 requested) and removed 73 (69 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.73 2.66 NCS extension: 914 residues added (1013 deleted due to clashes), 8798 seeds are put forward Round 1: 935 peptides, 24 chains. Longest chain 205 peptides. Score 0.925 Round 2: 944 peptides, 32 chains. Longest chain 117 peptides. Score 0.914 Round 3: 925 peptides, 34 chains. Longest chain 148 peptides. Score 0.906 Round 4: 906 peptides, 36 chains. Longest chain 100 peptides. Score 0.898 Round 5: 901 peptides, 36 chains. Longest chain 130 peptides. Score 0.896 Taking the results from Round 1 Chains 30, Residues 911, Estimated correctness of the model 98.7 % 15 chains (798 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 76 A and 84 A Built loop between residues 130 A and 136 A Built loop between residues 134 D and 139 D Built loop between residues 175 D and 180 D 24 chains (927 residues) following loop building 11 chains (818 residues) in sequence following loop building ------------------------------------------------------ 36493 reflections ( 98.58 % complete ) and 8914 restraints for refining 7950 atoms. 2061 conditional restraints added. Observations/parameters ratio is 1.15 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2172 (Rfree = 0.000) for 7950 atoms. Found 83 (83 requested) and removed 80 (69 requested) atoms. Cycle 22: After refmac, R = 0.1973 (Rfree = 0.000) for 7938 atoms. Found 81 (81 requested) and removed 70 (69 requested) atoms. Cycle 23: After refmac, R = 0.1899 (Rfree = 0.000) for 7946 atoms. Found 63 (78 requested) and removed 71 (69 requested) atoms. Cycle 24: After refmac, R = 0.1861 (Rfree = 0.000) for 7938 atoms. Found 45 (75 requested) and removed 71 (69 requested) atoms. Cycle 25: After refmac, R = 0.1860 (Rfree = 0.000) for 7911 atoms. Found 38 (72 requested) and removed 70 (69 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.74 2.67 NCS extension: 1050 residues added (1059 deleted due to clashes), 8952 seeds are put forward Round 1: 929 peptides, 32 chains. Longest chain 133 peptides. Score 0.911 Round 2: 944 peptides, 25 chains. Longest chain 189 peptides. Score 0.925 Round 3: 930 peptides, 37 chains. Longest chain 111 peptides. Score 0.903 Round 4: 930 peptides, 37 chains. Longest chain 127 peptides. Score 0.903 Round 5: 917 peptides, 44 chains. Longest chain 81 peptides. Score 0.886 Taking the results from Round 2 Chains 30, Residues 919, Estimated correctness of the model 98.7 % 16 chains (831 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 19 C and 23 C Built loop between residues 44 C and 48 C Built loop between residues 82 C and 88 C Built loop between residues 23 B and 27 B Built loop between residues 124 B and 135 B Built loop between residues 134 E and 139 E Built loop between residues 191 E and 195 E Built loop between residues 191 D and 195 D 20 chains (944 residues) following loop building 8 chains (865 residues) in sequence following loop building ------------------------------------------------------ 36493 reflections ( 98.58 % complete ) and 8876 restraints for refining 8126 atoms. 1730 conditional restraints added. Observations/parameters ratio is 1.12 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2130 (Rfree = 0.000) for 8126 atoms. Found 71 (71 requested) and removed 89 (71 requested) atoms. Cycle 27: After refmac, R = 0.1953 (Rfree = 0.000) for 8097 atoms. Found 71 (71 requested) and removed 77 (71 requested) atoms. Cycle 28: After refmac, R = 0.1885 (Rfree = 0.000) for 8087 atoms. Found 64 (70 requested) and removed 73 (70 requested) atoms. Cycle 29: After refmac, R = 0.1846 (Rfree = 0.000) for 8077 atoms. Found 49 (70 requested) and removed 70 (70 requested) atoms. Cycle 30: After refmac, R = 0.1843 (Rfree = 0.000) for 8051 atoms. Found 53 (70 requested) and removed 70 (70 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.74 2.67 NCS extension: 424 residues added (561 deleted due to clashes), 8484 seeds are put forward Round 1: 938 peptides, 28 chains. Longest chain 191 peptides. Score 0.919 Round 2: 941 peptides, 28 chains. Longest chain 83 peptides. Score 0.920 Round 3: 929 peptides, 39 chains. Longest chain 68 peptides. Score 0.899 Round 4: 922 peptides, 35 chains. Longest chain 171 peptides. Score 0.904 Round 5: 904 peptides, 41 chains. Longest chain 97 peptides. Score 0.888 Taking the results from Round 2 Chains 33, Residues 913, Estimated correctness of the model 98.5 % 19 chains (823 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 53 A and 56 A Built loop between residues 79 A and 90 A Built loop between residues 127 A and 137 A Built loop between residues 73 C and 77 C Built loop between residues 123 C and 130 C Built loop between residues 15 B and 18 B Built loop between residues 44 B and 48 B Built loop between residues 66 B and 76 B Built loop between residues 78 E and 83 E Built loop between residues 109 E and 112 E Built loop between residues 81 D and 87 D Built loop between residues 152 D and 155 D 16 chains (954 residues) following loop building 7 chains (880 residues) in sequence following loop building ------------------------------------------------------ 36493 reflections ( 98.58 % complete ) and 8793 restraints for refining 8115 atoms. 1563 conditional restraints added. Observations/parameters ratio is 1.12 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2142 (Rfree = 0.000) for 8115 atoms. Found 71 (71 requested) and removed 87 (71 requested) atoms. Cycle 32: After refmac, R = 0.1963 (Rfree = 0.000) for 8088 atoms. Found 70 (70 requested) and removed 71 (70 requested) atoms. Cycle 33: After refmac, R = 0.1883 (Rfree = 0.000) for 8083 atoms. Found 61 (70 requested) and removed 71 (70 requested) atoms. Cycle 34: After refmac, R = 0.1854 (Rfree = 0.000) for 8070 atoms. Found 57 (70 requested) and removed 72 (70 requested) atoms. Cycle 35: After refmac, R = 0.1841 (Rfree = 0.000) for 8051 atoms. Found 56 (70 requested) and removed 71 (70 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.73 2.66 NCS extension: 333 residues added (752 deleted due to clashes), 8392 seeds are put forward Round 1: 941 peptides, 24 chains. Longest chain 109 peptides. Score 0.926 Round 2: 944 peptides, 30 chains. Longest chain 117 peptides. Score 0.918 Round 3: 950 peptides, 29 chains. Longest chain 121 peptides. Score 0.921 Round 4: 914 peptides, 38 chains. Longest chain 86 peptides. Score 0.896 Round 5: 922 peptides, 43 chains. Longest chain 71 peptides. Score 0.890 Taking the results from Round 1 Chains 24, Residues 917, Estimated correctness of the model 98.7 % 15 chains (818 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 136 A and 143 A Built loop between residues 137 C and 140 C Built loop between residues 123 B and 126 B Built loop between residues 178 B and 181 B Built loop between residues 111 E and 115 E Built loop between residues 129 D and 135 D 18 chains (937 residues) following loop building 9 chains (838 residues) in sequence following loop building ------------------------------------------------------ 36493 reflections ( 98.58 % complete ) and 9079 restraints for refining 8033 atoms. 2053 conditional restraints added. Observations/parameters ratio is 1.14 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2092 (Rfree = 0.000) for 8033 atoms. Found 70 (70 requested) and removed 74 (70 requested) atoms. Cycle 37: After refmac, R = 0.1924 (Rfree = 0.000) for 8027 atoms. Found 70 (70 requested) and removed 70 (70 requested) atoms. Cycle 38: After refmac, R = 0.1869 (Rfree = 0.000) for 8026 atoms. Found 70 (70 requested) and removed 71 (70 requested) atoms. Cycle 39: After refmac, R = 0.1833 (Rfree = 0.000) for 8023 atoms. Found 58 (70 requested) and removed 73 (70 requested) atoms. Cycle 40: After refmac, R = 0.1818 (Rfree = 0.000) for 8008 atoms. Found 68 (70 requested) and removed 73 (70 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.73 2.66 NCS extension: 381 residues added (770 deleted due to clashes), 8396 seeds are put forward Round 1: 941 peptides, 30 chains. Longest chain 89 peptides. Score 0.917 Round 2: 950 peptides, 25 chains. Longest chain 191 peptides. Score 0.927 Round 3: 940 peptides, 35 chains. Longest chain 70 peptides. Score 0.909 Round 4: 937 peptides, 33 chains. Longest chain 83 peptides. Score 0.911 Round 5: 931 peptides, 40 chains. Longest chain 51 peptides. Score 0.898 Taking the results from Round 2 Chains 30, Residues 925, Estimated correctness of the model 98.8 % 16 chains (799 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 37 E and 40 E Built loop between residues 124 E and 132 E Built loop between residues 181 E and 184 E Built loop between residues 38 D and 41 D Built loop between residues 134 D and 140 D 24 chains (940 residues) following loop building 11 chains (817 residues) in sequence following loop building ------------------------------------------------------ 36493 reflections ( 98.58 % complete ) and 9110 restraints for refining 8024 atoms. 2135 conditional restraints added. Observations/parameters ratio is 1.14 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2090 (Rfree = 0.000) for 8024 atoms. Found 70 (70 requested) and removed 80 (70 requested) atoms. Cycle 42: After refmac, R = 0.1934 (Rfree = 0.000) for 8009 atoms. Found 65 (70 requested) and removed 74 (70 requested) atoms. Cycle 43: After refmac, R = 0.1863 (Rfree = 0.000) for 7999 atoms. Found 54 (70 requested) and removed 70 (70 requested) atoms. Cycle 44: After refmac, R = 0.1818 (Rfree = 0.000) for 7983 atoms. Found 50 (69 requested) and removed 72 (69 requested) atoms. Cycle 45: After refmac, R = 0.1788 (Rfree = 0.000) for 7961 atoms. Found 44 (69 requested) and removed 69 (69 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.72 2.65 NCS extension: 298 residues added (911 deleted due to clashes), 8245 seeds are put forward Round 1: 948 peptides, 21 chains. Longest chain 109 peptides. Score 0.932 Round 2: 948 peptides, 28 chains. Longest chain 122 peptides. Score 0.922 Round 3: 941 peptides, 33 chains. Longest chain 186 peptides. Score 0.912 Round 4: 939 peptides, 33 chains. Longest chain 127 peptides. Score 0.912 Round 5: 928 peptides, 42 chains. Longest chain 92 peptides. Score 0.893 Taking the results from Round 1 Last building cycle: Chain fragments will be rearranged Chains 26, Residues 927, Estimated correctness of the model 98.9 % 14 chains (846 residues) have been docked in sequence Sequence coverage is 91 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 137 C and 141 C Built loop between residues 138 B and 142 B Built loop between residues 74 E and 77 E Built loop between residues 107 D and 113 D 21 chains (936 residues) following loop building 10 chains (859 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 36493 reflections ( 98.58 % complete ) and 7100 restraints for refining 6997 atoms. Observations/parameters ratio is 1.30 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2773 (Rfree = 0.000) for 6997 atoms. Found 61 (61 requested) and removed 0 (61 requested) atoms. Cycle 47: After refmac, R = 0.2574 (Rfree = 0.000) for 6997 atoms. Found 40 (61 requested) and removed 4 (61 requested) atoms. Cycle 48: After refmac, R = 0.2482 (Rfree = 0.000) for 6997 atoms. Found 12 (62 requested) and removed 3 (62 requested) atoms. Cycle 49: After refmac, R = 0.2472 (Rfree = 0.000) for 6997 atoms. TimeTaking 93.75