ソフトウェア | 名称 | バージョン | 分類 | NB |
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SCALA | 3.2.25data processing | PHENIX | | 精密化 | | PDB_EXTRACT | 3.006 | データ抽出 | | XDS | | データ削減 | | SCALA | | データスケーリング | | PHASER | | 位相決定 | | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 1e5p 解像度: 1.599→29.343 Å / Occupancy max: 1 / Occupancy min: 0.3 / FOM work R set: 0.909 / Isotropic thermal model: TLS + ISOTROPIC / 交差検証法: THROUGHOUT / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.181 | 1895 | 5 % | random |
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Rwork | 0.141 | - | - | - |
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all | - | 37916 | - | - |
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obs | - | 37916 | - | - |
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溶媒の処理 | Bsol: 54.043 Å2 / ksol: 0.391 e/Å3 |
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原子変位パラメータ | Biso max: 84.13 Å2 / Biso mean: 15.264 Å2 / Biso min: 3.95 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.808 Å2 | -0 Å2 | 0 Å2 |
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2- | - | -2.865 Å2 | 0 Å2 |
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3- | - | - | 3.672 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.599→29.343 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4914 | 0 | 20 | 475 | 5409 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Weight |
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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 | | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rwork | Num. reflection Rwork | Refine-ID | Total num. of bins used | % reflection obs (%) |
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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 |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION 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) |
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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 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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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 | | | | | | | | | | | | | | | | | | | | |
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