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 | 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: 5D17 解像度: 1.76→29.301 Å / SU ML: 0.22 / 交差検証法: THROUGHOUT / σ(F): 1.36 / 位相誤差: 27.85 / 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 | 0.22 | 1637 | 5.01 % | Random selection |
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Rwork | 0.1977 | - | - | - |
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obs | 0.1988 | 32706 | 99.71 % | - |
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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: 1.76→29.301 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2426 | 0 | 6 | 202 | 2634 |
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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_d0.004 | 2495 | X-RAY DIFFRACTION | f_angle_d0.757 | 3381 | X-RAY DIFFRACTION | f_dihedral_angle_d13.023 | 893 | X-RAY DIFFRACTION | f_chiral_restr0.029 | 384 | X-RAY DIFFRACTION | f_plane_restr0.003 | 438 | | | | | |
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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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1.76-1.8118 | 0.3469 | 137 | 0.3695 | 2593 | X-RAY DIFFRACTION | 100 | 1.8118-1.8703 | 0.3581 | 135 | 0.3354 | 2577 | X-RAY DIFFRACTION | 100 | 1.8703-1.9371 | 0.2913 | 137 | 0.2826 | 2579 | X-RAY DIFFRACTION | 100 | 1.9371-2.0146 | 0.2929 | 135 | 0.2487 | 2558 | X-RAY DIFFRACTION | 100 | 2.0146-2.1063 | 0.2697 | 135 | 0.2342 | 2566 | X-RAY DIFFRACTION | 100 | 2.1063-2.2173 | 0.2316 | 136 | 0.2254 | 2585 | X-RAY DIFFRACTION | 100 | 2.2173-2.3562 | 0.2703 | 137 | 0.2218 | 2597 | X-RAY DIFFRACTION | 100 | 2.3562-2.538 | 0.2489 | 135 | 0.2132 | 2578 | X-RAY DIFFRACTION | 100 | 2.538-2.7932 | 0.267 | 136 | 0.2181 | 2586 | X-RAY DIFFRACTION | 100 | 2.7932-3.197 | 0.2106 | 138 | 0.2023 | 2608 | X-RAY DIFFRACTION | 100 | 3.197-4.0262 | 0.1995 | 137 | 0.1758 | 2603 | X-RAY DIFFRACTION | 100 | 4.0262-29.3055 | 0.1708 | 139 | 0.1542 | 2639 | X-RAY DIFFRACTION | 99 |
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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 | 0.76 | -0.7469 | 0.6089 | 1.496 | 0.435 | 1.4699 | -0.0114 | 0.4882 | 0.0277 | -0.2062 | -0.0588 | -0.0058 | -0.1135 | -0.0973 | -0.0029 | 0.3921 | -0.0492 | -0.0499 | 0.3344 | 0.1037 | 0.3838 | -15.6186 | -6.1028 | -12.7682 | 2 | 1.6056 | 0.939 | 0.1374 | 1.3333 | 0.6266 | 2.1991 | -0.0772 | -0.0668 | 0.0668 | 0.167 | 0.0568 | -0.0089 | -0.1952 | -0.0972 | 0.0002 | 0.3296 | -0.0316 | 0.0148 | 0.2715 | 0.0922 | 0.2725 | -17.5793 | -6.8518 | -5.7349 | 3 | 0.532 | -0.0692 | -0.1255 | 0.0964 | 0.214 | 0.6284 | -0.1559 | -0.4744 | -0.6518 | 0.6637 | 0.6067 | 1.0664 | 0.0387 | -0.4447 | 0.1785 | 0.4341 | 0.052 | 0.1381 | 0.3993 | 0.2282 | 0.5426 | -23.8042 | -9.6342 | 0.6612 | 4 | 1.8747 | 0.7251 | -1.5873 | 3.515 | 3.325 | 7.3633 | -0.0291 | -0.6113 | -0.221 | 0.752 | 0.3194 | -0.1843 | 0.0023 | 0.4021 | 0.9015 | 0.7902 | 0.0762 | 0.1052 | 0.4141 | 0.3066 | 0.3676 | -15.1755 | -16.0862 | 6.8565 | 5 | 0.4171 | 0.0049 | -0.5051 | 1.0785 | 0.3951 | 1.3378 | -0.0912 | -0.071 | 0.9329 | 0.1356 | 0.0181 | -0.4091 | -0.4163 | -0.0859 | -0.0191 | 0.535 | -0.0195 | -0.0937 | 0.3765 | 0.1645 | 0.7898 | -7.4441 | 3.1768 | -3.2737 | 6 | 0.6007 | -0.1992 | -0.1051 | 0.7929 | 0.6365 | 0.4843 | -0.0616 | -0.4204 | 0.4363 | 0.4866 | -0.1684 | -0.3675 | -0.2001 | 0.2221 | -0.0118 | 0.4361 | -0.0607 | -0.1067 | 0.3974 | 0.0078 | 0.6828 | -1.5803 | -3.8692 | -0.7424 | 7 | 0.5075 | 0.0314 | 0.5798 | 1.9064 | -0.6952 | 0.9544 | -0.1039 | 0.1716 | -0.4606 | -0.4732 | -0.0496 | 0.0974 | 0.0938 | 0.7653 | 0.0058 | 0.3882 | -0.0398 | 0.0426 | 0.7934 | -0.113 | 0.4599 | -4.1939 | -36.2597 | -23.4892 | 8 | 1.6761 | 0.4124 | -1.1539 | 2.3129 | 1.6107 | 2.7601 | -0.0833 | 0.4057 | -0.4142 | -0.1933 | -0.1708 | 0.0918 | -0.1823 | 0.4479 | -0.0002 | 0.3285 | -0.086 | -0.0271 | 0.4321 | -0.0008 | 0.3645 | -7.4148 | -33.2274 | -16.3454 | 9 | 0.5216 | -0.483 | -0.8272 | 1.0926 | 0.667 | 1.2116 | -0.2828 | 0.0362 | -0.108 | 0.0899 | 0.0391 | 0.2116 | -0.5549 | 0.5333 | 0.0004 | 0.3994 | -0.0892 | -0.0285 | 0.3336 | 0.0865 | 0.3423 | -9.1483 | -27.8883 | -7.6906 | 10 | 0.0218 | -0.1096 | -0.0379 | 1.7699 | -0.3328 | 0.6084 | 0.4986 | 0.9499 | 0.7097 | -0.9591 | -0.0528 | -0.4227 | -0.3985 | 0.1976 | 0.1149 | 0.7706 | -0.2671 | 0.122 | 1.382 | 0.3486 | 0.2555 | 1.7432 | -21.3039 | -23.7002 | 11 | 0.406 | -0.2882 | -0.2747 | 0.6799 | 0.513 | 0.396 | 0.0049 | 0.0817 | 0.5404 | -0.3351 | 0.3128 | -0.2976 | -0.2096 | -0.0158 | 0.1695 | 0.4526 | -0.5684 | 0.1559 | 1.6637 | -0.0119 | 0.5047 | 8.6227 | -25.5416 | -20.6369 |
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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 377:4202 | X-RAY DIFFRACTION | 2 | chain A and resid 421:4743 | X-RAY DIFFRACTION | 3 | chain A and resid 475:4964 | X-RAY DIFFRACTION | 4 | chain A and resid 497:5035 | X-RAY DIFFRACTION | 5 | chain A and resid 504:5226 | X-RAY DIFFRACTION | 6 | chain A and resid 523:5377 | X-RAY DIFFRACTION | 7 | chain B and resid 377:4208 | X-RAY DIFFRACTION | 8 | chain B and resid 421:4819 | X-RAY DIFFRACTION | 9 | chain B and resid 482:50510 | X-RAY DIFFRACTION | 10 | chain B and resid 506:52011 | X-RAY DIFFRACTION | 11 | chain B and resid 521:533 | | | | | | | | | | |
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