Software Name Version Classification NB SCALA3.2.25data processingShow PHENIXrefinementShow PDB_EXTRACT3.006 data extractionShow XDSdata reduction SCALAdata scaling PHASERphasing
Refinement Method to determine structure : MOLECULAR REPLACEMENTStarting model : PDB ENTRY 1e5pResolution : 1.599→29.343 Å / Occupancy max : 1 / Occupancy min : 0.3 / FOM work R set : 0.909 / Isotropic thermal model : TLS + ISOTROPIC / Cross valid method : THROUGHOUT / Stereochemistry target values : MLRfactor Num. reflection % reflection Selection details Rfree 0.181 1895 5 % random Rwork 0.141 - - - all - 37916 - - obs - 37916 - -
Solvent computation Bsol : 54.043 Å2 / ksol : 0.391 e/Å3 Displacement parameters Biso max : 84.13 Å2 / Biso mean : 15.264 Å2 / Biso min : 3.95 Å2 Baniso -1 Baniso -2 Baniso -3 1- -0.808 Å2 -0 Å2 0 Å2 2- - -2.865 Å2 0 Å2 3- - - 3.672 Å2
Refinement step Cycle : LAST / Resolution : 1.599→29.343 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 4914 0 20 475 5409
Refine LS restraints Refine-ID Type Dev ideal Weight X-RAY DIFFRACTION f_angle_d1.288 1 X-RAY DIFFRACTION f_bond_d0.015 1 X-RAY DIFFRACTION f_chiral_restr0.122 1 X-RAY DIFFRACTION f_dihedral_angle_d17.318 1 X-RAY DIFFRACTION f_plane_restr0.008 1 X-RAY DIFFRACTION f_nbd_refined3.76 1
LS refinement shell Show large table (6 x 134) Hide large table Resolution (Å)Rfactor Rwork Num. reflection Rwork Refine-ID Total num. of bins used % reflection obs (%)1.599-1.603 0.215 156 X-RAY DIFFRACTION 134 29 1.603-1.607 0.2 269 X-RAY DIFFRACTION 134 51 1.607-1.611 0.205 363 X-RAY DIFFRACTION 134 64 1.611-1.615 0.196 380 X-RAY DIFFRACTION 134 70 1.615-1.62 0.201 385 X-RAY DIFFRACTION 134 74 1.62-1.624 0.192 459 X-RAY DIFFRACTION 134 80 1.624-1.628 0.168 446 X-RAY DIFFRACTION 134 82 1.628-1.632 0.191 443 X-RAY DIFFRACTION 134 82 1.632-1.637 0.191 449 X-RAY DIFFRACTION 134 87 1.637-1.641 0.194 440 X-RAY DIFFRACTION 134 84 1.641-1.645 0.189 465 X-RAY DIFFRACTION 134 85 1.645-1.65 0.184 464 X-RAY DIFFRACTION 134 87 1.65-1.654 0.177 525 X-RAY DIFFRACTION 134 88 1.654-1.659 0.173 490 X-RAY DIFFRACTION 134 89 1.659-1.664 0.176 471 X-RAY DIFFRACTION 134 91 1.664-1.668 0.17 506 X-RAY DIFFRACTION 134 90 1.668-1.673 0.178 560 X-RAY DIFFRACTION 134 95 1.673-1.678 0.165 514 X-RAY DIFFRACTION 134 95 1.678-1.683 0.17 484 X-RAY DIFFRACTION 134 94 1.683-1.688 0.171 492 X-RAY DIFFRACTION 134 94 1.688-1.692 0.164 478 X-RAY DIFFRACTION 134 91 1.692-1.698 0.168 533 X-RAY DIFFRACTION 134 92 1.698-1.703 0.152 499 X-RAY DIFFRACTION 134 92 1.703-1.708 0.174 485 X-RAY DIFFRACTION 134 95 1.708-1.713 0.157 532 X-RAY DIFFRACTION 134 96 1.713-1.718 0.167 543 X-RAY DIFFRACTION 134 93 1.718-1.724 0.175 496 X-RAY DIFFRACTION 134 94 1.724-1.729 0.162 503 X-RAY DIFFRACTION 134 95 1.729-1.735 0.174 522 X-RAY DIFFRACTION 134 94 1.735-1.74 0.17 536 X-RAY DIFFRACTION 134 94 1.74-1.746 0.143 524 X-RAY DIFFRACTION 134 95 1.746-1.751 0.145 503 X-RAY DIFFRACTION 134 97 1.751-1.757 0.162 502 X-RAY DIFFRACTION 134 96 1.757-1.763 0.147 526 X-RAY DIFFRACTION 134 94 1.763-1.769 0.142 511 X-RAY DIFFRACTION 134 95 1.769-1.775 0.15 511 X-RAY DIFFRACTION 134 96 1.775-1.781 0.142 503 X-RAY DIFFRACTION 134 93 1.781-1.787 0.163 503 X-RAY DIFFRACTION 134 92 1.787-1.793 0.144 544 X-RAY DIFFRACTION 134 95 1.793-1.8 0.151 508 X-RAY DIFFRACTION 134 94 1.8-1.806 0.137 481 X-RAY DIFFRACTION 134 94 1.806-1.813 0.132 536 X-RAY DIFFRACTION 134 93 1.813-1.819 0.16 544 X-RAY DIFFRACTION 134 96 1.819-1.826 0.14 524 X-RAY DIFFRACTION 134 94 1.826-1.833 0.147 502 X-RAY DIFFRACTION 134 95 1.833-1.84 0.14 509 X-RAY DIFFRACTION 134 99 1.84-1.847 0.137 497 X-RAY DIFFRACTION 134 93 1.847-1.854 0.127 524 X-RAY DIFFRACTION 134 95 1.854-1.861 0.144 500 X-RAY DIFFRACTION 134 93 1.861-1.868 0.147 544 X-RAY DIFFRACTION 134 93 1.868-1.876 0.147 510 X-RAY DIFFRACTION 134 95 1.876-1.883 0.141 486 X-RAY DIFFRACTION 134 95 1.883-1.891 0.155 525 X-RAY DIFFRACTION 134 93 1.891-1.899 0.131 498 X-RAY DIFFRACTION 134 93 1.899-1.907 0.139 521 X-RAY DIFFRACTION 134 92 1.907-1.915 0.138 505 X-RAY DIFFRACTION 134 93 1.915-1.923 0.133 503 X-RAY DIFFRACTION 134 90 1.923-1.932 0.138 497 X-RAY DIFFRACTION 134 95 1.932-1.94 0.122 517 X-RAY DIFFRACTION 134 95 1.94-1.949 0.146 498 X-RAY DIFFRACTION 134 96 1.949-1.958 0.139 515 X-RAY DIFFRACTION 134 95 1.958-1.967 0.138 515 X-RAY DIFFRACTION 134 93 1.967-1.976 0.13 499 X-RAY DIFFRACTION 134 93 1.976-1.985 0.141 552 X-RAY DIFFRACTION 134 95 1.985-1.995 0.117 496 X-RAY DIFFRACTION 134 93 1.995-2.005 0.13 504 X-RAY DIFFRACTION 134 93 2.005-2.015 0.132 510 X-RAY DIFFRACTION 134 93 2.015-2.025 0.132 510 X-RAY DIFFRACTION 134 94 2.025-2.035 0.127 523 X-RAY DIFFRACTION 134 95 2.035-2.046 0.126 489 X-RAY DIFFRACTION 134 94 2.046-2.056 0.137 520 X-RAY DIFFRACTION 134 96 2.056-2.067 0.128 533 X-RAY DIFFRACTION 134 96 2.067-2.079 0.126 495 X-RAY DIFFRACTION 134 92 2.079-2.09 0.136 535 X-RAY DIFFRACTION 134 94 2.09-2.102 0.124 512 X-RAY DIFFRACTION 134 95 2.102-2.114 0.126 446 X-RAY DIFFRACTION 134 92 2.114-2.126 0.119 542 X-RAY DIFFRACTION 134 91 2.126-2.139 0.127 509 X-RAY DIFFRACTION 134 92 2.139-2.151 0.128 447 X-RAY DIFFRACTION 134 91 2.151-2.165 0.117 536 X-RAY DIFFRACTION 134 94 2.165-2.178 0.119 504 X-RAY DIFFRACTION 134 94 2.178-2.192 0.123 511 X-RAY DIFFRACTION 134 91 2.192-2.206 0.125 516 X-RAY DIFFRACTION 134 91 2.206-2.221 0.113 511 X-RAY DIFFRACTION 134 94 2.221-2.236 0.129 467 X-RAY DIFFRACTION 134 93 2.236-2.251 0.121 516 X-RAY DIFFRACTION 134 93 2.251-2.267 0.128 514 X-RAY DIFFRACTION 134 94 2.267-2.283 0.13 526 X-RAY DIFFRACTION 134 92 2.283-2.3 0.134 478 X-RAY DIFFRACTION 134 91 2.3-2.318 0.128 502 X-RAY DIFFRACTION 134 92 2.318-2.335 0.134 511 X-RAY DIFFRACTION 134 90 2.335-2.354 0.114 481 X-RAY DIFFRACTION 134 93 2.354-2.373 0.129 522 X-RAY DIFFRACTION 134 93 2.373-2.392 0.128 488 X-RAY DIFFRACTION 134 96 2.392-2.413 0.122 540 X-RAY DIFFRACTION 134 94 2.413-2.434 0.131 489 X-RAY DIFFRACTION 134 93 2.434-2.455 0.116 498 X-RAY DIFFRACTION 134 92 2.455-2.478 0.132 528 X-RAY DIFFRACTION 134 93 2.478-2.501 0.127 508 X-RAY DIFFRACTION 134 93 2.501-2.526 0.131 453 X-RAY DIFFRACTION 134 91 2.526-2.551 0.127 537 X-RAY DIFFRACTION 134 92 2.551-2.577 0.132 488 X-RAY DIFFRACTION 134 90 2.577-2.604 0.131 513 X-RAY DIFFRACTION 134 92 2.604-2.633 0.142 483 X-RAY DIFFRACTION 134 93 2.633-2.663 0.133 527 X-RAY DIFFRACTION 134 94 2.663-2.694 0.13 499 X-RAY DIFFRACTION 134 93 2.694-2.727 0.13 489 X-RAY DIFFRACTION 134 92 2.727-2.761 0.123 535 X-RAY DIFFRACTION 134 95 2.761-2.798 0.134 508 X-RAY DIFFRACTION 134 92 2.798-2.836 0.134 469 X-RAY DIFFRACTION 134 91 2.836-2.877 0.137 524 X-RAY DIFFRACTION 134 93 2.877-2.92 0.136 489 X-RAY DIFFRACTION 134 93 2.92-2.965 0.145 501 X-RAY DIFFRACTION 134 91 2.965-3.014 0.128 532 X-RAY DIFFRACTION 134 94 3.014-3.066 0.132 480 X-RAY DIFFRACTION 134 92 3.066-3.121 0.13 511 X-RAY DIFFRACTION 134 91 3.121-3.181 0.124 491 X-RAY DIFFRACTION 134 93 3.181-3.246 0.119 520 X-RAY DIFFRACTION 134 94 3.246-3.316 0.123 496 X-RAY DIFFRACTION 134 94 3.316-3.394 0.116 514 X-RAY DIFFRACTION 134 92 3.394-3.478 0.119 516 X-RAY DIFFRACTION 134 94 3.478-3.572 0.113 512 X-RAY DIFFRACTION 134 94 3.572-3.677 0.118 486 X-RAY DIFFRACTION 134 91 3.677-3.796 0.115 519 X-RAY DIFFRACTION 134 94 3.796-3.931 0.128 509 X-RAY DIFFRACTION 134 95 3.931-4.088 0.126 507 X-RAY DIFFRACTION 134 94 4.088-4.273 0.109 511 X-RAY DIFFRACTION 134 94 4.273-4.498 0.111 517 X-RAY DIFFRACTION 134 95 4.498-4.779 0.116 521 X-RAY DIFFRACTION 134 95 4.779-5.146 0.139 517 X-RAY DIFFRACTION 134 95 5.146-5.66 0.159 509 X-RAY DIFFRACTION 134 94 5.66-6.472 0.206 500 X-RAY DIFFRACTION 134 93 6.472-8.125 0.214 528 X-RAY DIFFRACTION 134 94 8.125-29.348 0.19 502 X-RAY DIFFRACTION 134 93
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 10) Hide large table ID L11 (°2 )L12 (°2 )L13 (°2 )L22 (°2 )L23 (°2 )L33 (°2 )S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2 )T12 (Å2 )T13 (Å2 )T22 (Å2 )T23 (Å2 )T33 (Å2 )Origin x (Å)Origin y (Å)Origin z (Å)1 4.6313 0.4546 2.7634 7.777 -1.2767 -1.1916 -0.0885 -0.3589 0.4021 1.062 -0.0823 -0.3563 -0.1061 -0.4018 0.1935 0.1912 -0.0038 -0.038 0.1386 -0.0295 0.1075 14.6939 4.4042 -33.5852 2 0.7309 -0.0599 -0.1031 0.7819 -0.2396 0.6845 0.0293 -0.0076 0.0226 -0.0429 -0.0211 0.0167 0.0359 0.0698 -0.0063 0.0642 0.0031 -0.0004 0.0544 -0.0072 0.0422 8.9876 -9.9364 -30.4642 3 0.6477 -0.1584 0.0744 0.2858 0.1936 0.5994 -0.013 -0.0088 0.0223 -0.0355 0.0056 -0.0073 0.025 -0.0375 0.0194 0.0736 0.0006 0.0052 0.0595 0.0072 0.0643 3.5636 -5.2679 -33.2096 4 -1.063 -0.1355 0.1476 1.1922 -0.0384 0.7022 0.0038 0.0047 0.0414 0.0112 0.0281 -0.0466 0.0062 0.0317 -0.0442 0.0471 0.0048 0.0019 0.0648 0.0019 0.035 9.0824 -6.6103 -25.5697 5 0.891 -0.0614 0.2782 0.8964 -0.7112 0.7992 0.0069 -0.1463 -0.0024 0.1168 -0.0334 -0.0506 -0.028 0.1719 0.0165 0.0703 -0.0019 -0.0063 0.0989 -0.0075 0.0439 14.2318 -11.4427 -19.6451 6 0.6977 -0.4634 -0.1897 1.1878 0.08 0.6185 0.0121 0.0425 0.0051 -0.0571 -0.0381 0.0052 0.0952 0.0232 0.0393 0.0813 0.005 -0.0096 0.0725 0.006 0.0326 -12.4732 5.197 3.9166 7 3.3506 -0.9638 0.9666 -8.6909 1.7441 2.6245 0.6323 -0.0626 -1.3214 0.6527 -0.1825 0.0301 0.5109 -0.171 -0.4156 0.4926 -0.1603 0.0536 0.1119 -0.072 0.5658 -21.4459 -12.5776 2.0126 8 0.4435 0.2818 -0.1984 0.5683 -0.1666 1.5429 -0.0288 -0.0777 -0.1043 -0.0008 -0.0477 -0.0873 0.1764 0.0793 0.0884 0.0736 0.0057 -0.0001 0.0703 0.0027 0.0432 -13.2791 5.6141 12.5693 9 0.7317 0.0026 0.284 0.9625 -0.4522 0.5229 0.0104 0.1085 -0.0228 -0.1012 -0.0955 0.0043 0.0737 0.1195 0.0655 0.0895 0.0261 0.0143 0.0914 0.0126 0.0524 -5.2196 2.1537 1.263 10 0.0202 0.2039 4.45 1.1428 -1.2375 1.4499 -0.1468 -0.053 -0.0528 0.576 0.0301 0.1445 0.0359 -0.5142 0.1798 0.3766 -0.0673 0.0164 0.2112 -0.0512 0.1567 -20.7699 -3.1164 -6.6003
Refinement TLS group ID Refine-ID Refine TLS-ID Selection details Auth asym-ID Auth seq-ID 1 X-RAY DIFFRACTION 1 chain A and resseq 20:26A20 - 26 2 X-RAY DIFFRACTION 2 chain A and resseq 27:63A27 - 63 3 X-RAY DIFFRACTION 3 chain A and resseq 64:108A64 - 108 4 X-RAY DIFFRACTION 4 chain A and resseq 109:139A109 - 139 5 X-RAY DIFFRACTION 5 chain A and resseq 140:173A140 - 173 6 X-RAY DIFFRACTION 6 chain B and resseq 17:73B17 - 73 7 X-RAY DIFFRACTION 7 chain B and resseq 74:78B74 - 78 8 X-RAY DIFFRACTION 8 chain B and resseq 79:95B79 - 95 9 X-RAY DIFFRACTION 9 chain B and resseq 96:167B96 - 167 10 X-RAY DIFFRACTION 10 chain B and resseq 168:173B168 - 173