ソフトウェア 名称 バージョン 分類 NB MOSFLMデータ削減 Show SCALAデータスケーリング Show MOLREP位相決定 Show SHELX位相決定 Show PHENIX精密化 Show PDB_EXTRACT3.004 データ抽出 Show MxCuBEデータ収集 SHELXCD位相決定 SHELXEモデル構築
精密化 構造決定の手法 : 多波長異常分散 / 解像度 : 1.4→41.094 Å / FOM work R set : 0.889 / 交差検証法 : THROUGHOUT / σ(F) : 0 / σ(I) : 0 / 立体化学のターゲット値 : ml / 詳細 : The structure was refined also with REFMAC 5.2Rfactor 反射数 %反射 Selection details Rfree 0.189 3514 4.94 % RANDOM Rwork 0.159 - - - obs 0.1599 71146 84.38 % - all - 75030 - -
溶媒の処理 Bsol : 81.598 Å2 / ksol : 0.403 e/Å3 原子変位パラメータ Biso max : 129.68 Å2 / Biso mean : 16.31 Å2 / Biso min : 2.82 Å2 Baniso -1 Baniso -2 Baniso -3 1- 2.247 Å2 -0 Å2 -1.426 Å2 2- - -1.65 Å2 0 Å2 3- - - -0.596 Å2
精密化ステップ サイクル : LAST / 解像度 : 1.4→41.094 Åタンパク質 核酸 リガンド 溶媒 全体 原子数 3614 0 10 680 4304
拘束条件 Refine-ID タイプ Dev ideal Weight X-RAY DIFFRACTION f_angle_d1.33 1 X-RAY DIFFRACTION f_bond_d0.007 1 X-RAY DIFFRACTION f_chiral_restr0.083 1 X-RAY DIFFRACTION f_dihedral_angle_d16.428 1 X-RAY DIFFRACTION f_plane_restr0.006 1 X-RAY DIFFRACTION f_nbd_refined4.114 1
LS精密化 シェル 大きな表を表示 (6 x 135) 大きな表を隠す 解像度 (Å)Rfactor Rwork Num. reflection Rwork Refine-ID Total num. of bins used % reflection obs (%)1.4-1.403 0.265 342 X-RAY DIFFRACTION 135 56 1.403-1.407 0.236 380 X-RAY DIFFRACTION 135 63 1.407-1.411 0.218 414 X-RAY DIFFRACTION 135 64 1.411-1.414 0.237 422 X-RAY DIFFRACTION 135 65 1.414-1.418 0.232 422 X-RAY DIFFRACTION 135 65 1.418-1.421 0.208 407 X-RAY DIFFRACTION 135 66 1.421-1.425 0.217 410 X-RAY DIFFRACTION 135 65 1.425-1.429 0.229 385 X-RAY DIFFRACTION 135 64 1.429-1.433 0.213 400 X-RAY DIFFRACTION 135 65 1.433-1.436 0.202 407 X-RAY DIFFRACTION 135 65 1.436-1.44 0.218 406 X-RAY DIFFRACTION 135 65 1.44-1.444 0.206 393 X-RAY DIFFRACTION 135 66 1.444-1.448 0.204 404 X-RAY DIFFRACTION 135 66 1.448-1.452 0.198 414 X-RAY DIFFRACTION 135 66 1.452-1.456 0.195 418 X-RAY DIFFRACTION 135 68 1.456-1.46 0.191 414 X-RAY DIFFRACTION 135 66 1.46-1.464 0.189 431 X-RAY DIFFRACTION 135 66 1.464-1.468 0.195 408 X-RAY DIFFRACTION 135 65 1.468-1.473 0.2 383 X-RAY DIFFRACTION 135 64 1.473-1.477 0.176 404 X-RAY DIFFRACTION 135 63 1.477-1.481 0.177 403 X-RAY DIFFRACTION 135 65 1.481-1.486 0.179 422 X-RAY DIFFRACTION 135 68 1.486-1.49 0.174 400 X-RAY DIFFRACTION 135 66 1.49-1.494 0.197 425 X-RAY DIFFRACTION 135 68 1.494-1.499 0.181 399 X-RAY DIFFRACTION 135 66 1.499-1.503 0.18 415 X-RAY DIFFRACTION 135 64 1.503-1.508 0.183 412 X-RAY DIFFRACTION 135 68 1.508-1.513 0.151 441 X-RAY DIFFRACTION 135 68 1.513-1.518 0.163 420 X-RAY DIFFRACTION 135 69 1.518-1.522 0.184 409 X-RAY DIFFRACTION 135 66 1.522-1.527 0.181 431 X-RAY DIFFRACTION 135 69 1.527-1.532 0.172 414 X-RAY DIFFRACTION 135 65 1.532-1.537 0.189 390 X-RAY DIFFRACTION 135 63 1.537-1.542 0.16 422 X-RAY DIFFRACTION 135 68 1.542-1.547 0.184 424 X-RAY DIFFRACTION 135 69 1.547-1.553 0.17 414 X-RAY DIFFRACTION 135 66 1.553-1.558 0.18 393 X-RAY DIFFRACTION 135 66 1.558-1.563 0.159 422 X-RAY DIFFRACTION 135 68 1.563-1.569 0.166 437 X-RAY DIFFRACTION 135 67 1.569-1.574 0.162 399 X-RAY DIFFRACTION 135 64 1.574-1.58 0.154 441 X-RAY DIFFRACTION 135 67 1.58-1.585 0.169 400 X-RAY DIFFRACTION 135 67 1.585-1.591 0.163 411 X-RAY DIFFRACTION 135 66 1.591-1.597 0.149 466 X-RAY DIFFRACTION 135 71 1.597-1.603 0.156 379 X-RAY DIFFRACTION 135 65 1.603-1.609 0.156 409 X-RAY DIFFRACTION 135 67 1.609-1.615 0.152 402 X-RAY DIFFRACTION 135 64 1.615-1.621 0.162 410 X-RAY DIFFRACTION 135 67 1.621-1.627 0.174 448 X-RAY DIFFRACTION 135 69 1.627-1.633 0.159 410 X-RAY DIFFRACTION 135 65 1.633-1.64 0.169 422 X-RAY DIFFRACTION 135 67 1.64-1.646 0.164 405 X-RAY DIFFRACTION 135 64 1.646-1.653 0.168 405 X-RAY DIFFRACTION 135 65 1.653-1.66 0.158 402 X-RAY DIFFRACTION 135 68 1.66-1.667 0.154 415 X-RAY DIFFRACTION 135 68 1.667-1.674 0.164 420 X-RAY DIFFRACTION 135 68 1.674-1.681 0.159 398 X-RAY DIFFRACTION 135 66 1.681-1.688 0.154 433 X-RAY DIFFRACTION 135 67 1.688-1.696 0.156 420 X-RAY DIFFRACTION 135 65 1.696-1.703 0.17 473 X-RAY DIFFRACTION 135 74 1.703-1.711 0.201 492 X-RAY DIFFRACTION 135 81 1.711-1.719 0.188 511 X-RAY DIFFRACTION 135 83 1.719-1.726 0.182 510 X-RAY DIFFRACTION 135 85 1.726-1.735 0.174 531 X-RAY DIFFRACTION 135 85 1.735-1.743 0.162 548 X-RAY DIFFRACTION 135 89 1.743-1.751 0.184 536 X-RAY DIFFRACTION 135 84 1.751-1.76 0.173 518 X-RAY DIFFRACTION 135 86 1.76-1.768 0.171 552 X-RAY DIFFRACTION 135 84 1.768-1.777 0.16 525 X-RAY DIFFRACTION 135 83 1.777-1.786 0.17 537 X-RAY DIFFRACTION 135 88 1.786-1.796 0.171 549 X-RAY DIFFRACTION 135 89 1.796-1.805 0.163 531 X-RAY DIFFRACTION 135 88 1.805-1.815 0.162 570 X-RAY DIFFRACTION 135 90 1.815-1.824 0.168 537 X-RAY DIFFRACTION 135 87 1.824-1.834 0.158 581 X-RAY DIFFRACTION 135 90 1.834-1.845 0.155 583 X-RAY DIFFRACTION 135 92 1.845-1.855 0.147 566 X-RAY DIFFRACTION 135 91 1.855-1.866 0.155 565 X-RAY DIFFRACTION 135 91 1.866-1.877 0.156 551 X-RAY DIFFRACTION 135 90 1.877-1.888 0.148 575 X-RAY DIFFRACTION 135 93 1.888-1.9 0.148 576 X-RAY DIFFRACTION 135 93 1.9-1.912 0.154 556 X-RAY DIFFRACTION 135 92 1.912-1.924 0.153 620 X-RAY DIFFRACTION 135 93 1.924-1.937 0.151 573 X-RAY DIFFRACTION 135 90 1.937-1.949 0.146 578 X-RAY DIFFRACTION 135 94 1.949-1.963 0.133 546 X-RAY DIFFRACTION 135 91 1.963-1.976 0.151 561 X-RAY DIFFRACTION 135 92 1.976-1.99 0.151 582 X-RAY DIFFRACTION 135 94 1.99-2.004 0.143 601 X-RAY DIFFRACTION 135 94 2.004-2.019 0.141 612 X-RAY DIFFRACTION 135 95 2.019-2.034 0.142 590 X-RAY DIFFRACTION 135 94 2.034-2.05 0.137 562 X-RAY DIFFRACTION 135 93 2.05-2.066 0.143 568 X-RAY DIFFRACTION 135 94 2.066-2.083 0.141 570 X-RAY DIFFRACTION 135 93 2.083-2.1 0.148 620 X-RAY DIFFRACTION 135 95 2.1-2.118 0.142 608 X-RAY DIFFRACTION 135 95 2.118-2.136 0.145 571 X-RAY DIFFRACTION 135 93 2.136-2.155 0.14 562 X-RAY DIFFRACTION 135 94 2.155-2.175 0.142 584 X-RAY DIFFRACTION 135 93 2.175-2.196 0.132 595 X-RAY DIFFRACTION 135 93 2.196-2.217 0.149 592 X-RAY DIFFRACTION 135 95 2.217-2.239 0.143 588 X-RAY DIFFRACTION 135 94 2.239-2.262 0.145 587 X-RAY DIFFRACTION 135 95 2.262-2.286 0.141 578 X-RAY DIFFRACTION 135 93 2.286-2.311 0.148 586 X-RAY DIFFRACTION 135 94 2.311-2.338 0.131 587 X-RAY DIFFRACTION 135 95 2.338-2.365 0.141 604 X-RAY DIFFRACTION 135 95 2.365-2.394 0.145 581 X-RAY DIFFRACTION 135 94 2.394-2.424 0.157 587 X-RAY DIFFRACTION 135 94 2.424-2.456 0.155 570 X-RAY DIFFRACTION 135 92 2.456-2.49 0.145 596 X-RAY DIFFRACTION 135 93 2.49-2.525 0.155 581 X-RAY DIFFRACTION 135 94 2.525-2.563 0.141 576 X-RAY DIFFRACTION 135 95 2.563-2.603 0.14 592 X-RAY DIFFRACTION 135 94 2.603-2.646 0.155 600 X-RAY DIFFRACTION 135 93 2.646-2.691 0.146 559 X-RAY DIFFRACTION 135 94 2.691-2.74 0.148 616 X-RAY DIFFRACTION 135 95 2.74-2.793 0.146 586 X-RAY DIFFRACTION 135 94 2.793-2.85 0.16 590 X-RAY DIFFRACTION 135 94 2.85-2.912 0.142 592 X-RAY DIFFRACTION 135 95 2.912-2.98 0.14 575 X-RAY DIFFRACTION 135 93 2.98-3.054 0.126 598 X-RAY DIFFRACTION 135 93 3.054-3.137 0.128 562 X-RAY DIFFRACTION 135 92 3.137-3.229 0.135 585 X-RAY DIFFRACTION 135 95 3.229-3.333 0.136 598 X-RAY DIFFRACTION 135 94 3.333-3.452 0.134 595 X-RAY DIFFRACTION 135 94 3.452-3.59 0.134 563 X-RAY DIFFRACTION 135 91 3.59-3.754 0.127 591 X-RAY DIFFRACTION 135 92 3.754-3.951 0.121 581 X-RAY DIFFRACTION 135 95 3.951-4.199 0.13 568 X-RAY DIFFRACTION 135 90 4.199-4.523 0.136 579 X-RAY DIFFRACTION 135 91 4.523-4.977 0.156 567 X-RAY DIFFRACTION 135 89 4.977-5.695 0.184 563 X-RAY DIFFRACTION 135 90 5.695-7.169 0.208 572 X-RAY DIFFRACTION 135 90 7.169-41.112 0.224 559 X-RAY DIFFRACTION 135 87
精密化 TLS 手法 : refined / Origin x : 9.3364 Å / Origin y : -13.7544 Å / Origin z : 9.7711 Å11 12 13 21 22 23 31 32 33 T 0.021 Å2 -0.0013 Å2 -0.0023 Å2 - 0.0289 Å2 0.0062 Å2 - - 0.0161 Å2 L 0.1121 °2 -0.0276 °2 0.0737 °2 - 0.729 °2 0.0773 °2 - - 0.0926 °2 S 0.0152 Å ° -0.0035 Å ° 0.0006 Å ° -0.0611 Å ° -0.0049 Å ° 0.0071 Å ° 0.0084 Å ° -0.0066 Å ° -0.008 Å °
精密化 TLSグループ Selection details : chain A 22-241