ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.9_1692精密化 | Aimless | | データ削減 | CrysalisPro | | data processingAimless | | 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: 5CNW 解像度: 2→15.759 Å / SU ML: 0.2 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 18.79 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2058 | 915 | 5.03 % |
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Rwork | 0.1572 | - | - |
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obs | 0.1596 | 18200 | 99.97 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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精密化ステップ | サイクル: LAST / 解像度: 2→15.759 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1771 | 0 | 12 | 252 | 2035 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.007 | 1820 | X-RAY DIFFRACTION | f_angle_d0.903 | 2466 | X-RAY DIFFRACTION | f_dihedral_angle_d14.245 | 661 | X-RAY DIFFRACTION | f_chiral_restr0.041 | 262 | X-RAY DIFFRACTION | f_plane_restr0.005 | 329 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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2-2.1053 | 0.2442 | 143 | 0.1824 | 2415 | X-RAY DIFFRACTION | 100 | 2.1053-2.2368 | 0.2171 | 146 | 0.1647 | 2402 | X-RAY DIFFRACTION | 100 | 2.2368-2.409 | 0.2068 | 138 | 0.1727 | 2426 | X-RAY DIFFRACTION | 100 | 2.409-2.6503 | 0.225 | 117 | 0.1722 | 2459 | X-RAY DIFFRACTION | 100 | 2.6503-3.0315 | 0.2395 | 126 | 0.1633 | 2454 | X-RAY DIFFRACTION | 100 | 3.0315-3.8104 | 0.1941 | 120 | 0.1424 | 2512 | X-RAY DIFFRACTION | 100 | 3.8104-15.7594 | 0.1791 | 125 | 0.1479 | 2617 | X-RAY DIFFRACTION | 100 |
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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 | 1.8504 | 0.825 | 0.0532 | 2.5597 | 0.0338 | 1.1209 | -0.166 | -0.2148 | -0.5458 | 0.1824 | 0.1074 | 0.301 | 0.3047 | -0.1948 | -0.011 | 0.1955 | -0.003 | 0.0307 | 0.1604 | 0.0988 | 0.2486 | 0.0333 | 143.7646 | 105.0207 | 2 | 4.5656 | -2.3096 | -3.0764 | 1.1884 | 1.5915 | 2.3758 | -0.1402 | -0.6527 | -0.3837 | 0.1349 | 0.1473 | 0.1705 | 0.2347 | 0.0738 | -0.0068 | 0.2112 | -0.0023 | 0.0308 | 0.1866 | 0.1125 | 0.3586 | -3.7043 | 141.0302 | 112.3656 | 3 | 2.4309 | 0.2068 | 0.0184 | 1.9747 | -1.5671 | 4.4988 | -0.1466 | 0.7817 | -0.5242 | -0.4812 | 0.0742 | -0.1043 | 0.4794 | 0.3312 | 0.0883 | 0.2729 | -0.0155 | 0.0945 | 0.3573 | -0.074 | 0.2506 | 18.1757 | 146.4205 | 90.4396 | 4 | 2.3822 | -0.5569 | -0.4432 | 1.3645 | -0.6037 | 1.8839 | 0.0457 | 0.7566 | 0.027 | -0.1294 | -0.0171 | 0.068 | -0.1002 | -0.1477 | -0.0076 | 0.1545 | 0.0031 | 0.013 | 0.2552 | 0.0249 | 0.1425 | 8.8095 | 155.2019 | 93.0207 | 5 | 1.83 | 0.3647 | -0.4745 | 1.4694 | -0.1227 | 2.9795 | -0.0677 | -0.5425 | -0.2981 | 0.2039 | 0.0538 | 0.0403 | -0.0828 | 0.1604 | 0.0126 | 0.1619 | 0.0136 | 0.0133 | 0.2116 | 0.0586 | 0.1379 | 15.0929 | 149.22 | 109.675 | 6 | 1.636 | -0.1398 | -0.4346 | 0.1101 | -0.2559 | 1.0346 | -0.1251 | -0.6231 | -0.9733 | 0.1163 | -0.1157 | -0.1496 | 0.5258 | 0.5214 | -0.1212 | 0.3279 | 0.1132 | 0.0733 | 0.2562 | 0.2603 | 0.4113 | 17.6258 | 138.4616 | 111.187 | 7 | 0.4885 | -0.6373 | 0.9059 | 3.1953 | 0.6663 | 3.2218 | -0.0526 | 0.1068 | -0.6451 | -0.4364 | 0.2968 | 0.2263 | 0.6237 | -0.3991 | -0.0968 | 0.2817 | -0.0627 | 0.0176 | 0.1346 | 0.0286 | 0.3532 | -0.7476 | 135.7145 | 99.9665 | 8 | 5.8688 | 5.9903 | -5.1983 | 8.3566 | -4.9289 | 7.1491 | -0.1832 | 0.3926 | -0.6595 | -0.3043 | 0.6317 | 0.3877 | 0.5366 | -0.6841 | -0.3593 | 0.2519 | -0.0819 | -0.0336 | 0.2399 | 0.0922 | 0.3984 | -12.1414 | 138.4792 | 105.2751 | 9 | 2.224 | -2.5553 | 1.8851 | 6.068 | -1.2423 | 1.852 | -0.0335 | -0.3726 | 0.2277 | 0.8663 | 0.0145 | 0.0753 | -0.3592 | -0.0351 | -0.0042 | 0.3711 | 0.0575 | 0.0486 | 0.2464 | 0.0403 | 0.3946 | -22.8403 | 119.2822 | 119.874 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 9 through 38 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 39 through 51 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 52 through 77 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 78 through 109 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 110 through 155 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 156 through 185 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 186 through 207 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 208 through 221 )9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 222 through 239 ) | | | | | | | | |
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