ソフトウェア | 名称 | バージョン | 分類 |
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XSCALE | | データスケーリング | PHENIX | | 精密化 | PDB_EXTRACT | 3.15 | データ抽出 |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.55→31.642 Å / SU ML: 0.19 / 交差検証法: FREE R-VALUE / σ(F): 0 / 位相誤差: 22.5 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1993 | 1834 | 4.92 % |
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Rwork | 0.1687 | 35426 | - |
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obs | 0.1702 | 37260 | 93.3 % |
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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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原子変位パラメータ | Biso max: 75.73 Å2 / Biso mean: 24.5564 Å2 / Biso min: 8.15 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.55→31.642 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1964 | 0 | 0 | 309 | 2273 |
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Biso mean | - | - | - | 34.73 | - |
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残基数 | - | - | - | - | 262 |
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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_d0.012 | 2061 | X-RAY DIFFRACTION | f_angle_d1.229 | 2809 | X-RAY DIFFRACTION | f_chiral_restr0.064 | 322 | X-RAY DIFFRACTION | f_plane_restr0.007 | 383 | X-RAY DIFFRACTION | f_dihedral_angle_d13.884 | 770 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 13 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.55-1.5919 | 0.3419 | 123 | 0.2819 | 2388 | 2511 | 82 | 1.5919-1.6388 | 0.3425 | 128 | 0.2535 | 2448 | 2576 | 85 | 1.6388-1.6916 | 0.2613 | 128 | 0.2265 | 2535 | 2663 | 86 | 1.6916-1.7521 | 0.2257 | 109 | 0.2009 | 2578 | 2687 | 88 | 1.7521-1.8222 | 0.2238 | 131 | 0.1954 | 2639 | 2770 | 91 | 1.8222-1.9052 | 0.2321 | 139 | 0.1926 | 2703 | 2842 | 93 | 1.9052-2.0056 | 0.1903 | 158 | 0.1765 | 2750 | 2908 | 96 | 2.0056-2.1312 | 0.1899 | 158 | 0.1589 | 2835 | 2993 | 97 | 2.1312-2.2957 | 0.1783 | 134 | 0.1548 | 2886 | 3020 | 98 | 2.2957-2.5267 | 0.1995 | 158 | 0.1608 | 2849 | 3007 | 99 | 2.5267-2.8921 | 0.1993 | 161 | 0.1625 | 2899 | 3060 | 99 | 2.8921-3.6429 | 0.1764 | 153 | 0.1538 | 2956 | 3109 | 99 | 3.6429-31.6481 | 0.1799 | 154 | 0.1525 | 2960 | 3114 | 98 |
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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 | 5.938 | -0.3597 | 3.3365 | 3.7029 | 1.8033 | 5.2664 | 0.4009 | -0.3834 | -0.7003 | 0.0468 | -0.4588 | -0 | 0.5295 | -0.0013 | 0.0005 | 0.2737 | 0.0379 | 0.0141 | 0.1714 | 0.0547 | 0.1895 | -5.559 | -21.69 | 17.9766 | 2 | 1.2822 | 0.6401 | -0.1674 | 4.4906 | -3.2278 | 2.5695 | -0.0085 | -0.388 | -0.1639 | -0.0247 | 0.1179 | 0.0016 | 0.4059 | -0.028 | -0.0377 | 0.1296 | 0.0261 | -0.0235 | 0.1982 | 0.0356 | 0.1234 | 15.7021 | -11.7663 | 14.5429 | 3 | 4.2318 | -0.4795 | -0.8729 | 1.7683 | 0.3365 | 2.3605 | 0.0633 | -0.4504 | 0.2038 | 0.0731 | -0.0162 | -0.1255 | 0.0326 | 0.1355 | -0.0412 | 0.1224 | -0.0167 | -0.0169 | 0.1614 | -0.0448 | 0.1277 | 17.0744 | -0.7509 | 14.0453 | 4 | 4.0401 | -3.4565 | -0.306 | 4.4368 | -0.2574 | 1.768 | -0.1479 | -0.3537 | 0.6251 | 0.211 | 0.104 | -0.0411 | -0.2059 | -0.012 | -0.0535 | 0.171 | -0.0097 | -0.0144 | 0.1701 | -0.1045 | 0.2371 | 15.4205 | 7.1865 | 11.5844 | 5 | 0.0687 | 0.1027 | 0.2917 | 2.025 | -1.0663 | 2.4257 | -0.0488 | -0.5865 | 0.4072 | 0.405 | 0.1107 | 0.0558 | -0.2743 | -0.1506 | -0.0577 | 0.2282 | 0.0042 | 0.007 | 0.3176 | -0.1341 | 0.2302 | 10.839 | 10.5111 | 18.043 | 6 | 1.4878 | 1.9053 | 0.1954 | 2.772 | 1.1296 | 2.3567 | 0.0788 | 0.0493 | 0.5094 | -0.1596 | -0.0577 | 0.1158 | -0.3374 | -0.2296 | 0.0701 | 0.1857 | 0.0554 | 0.0189 | 0.1128 | 0.0247 | 0.3344 | -10.2914 | 16.8624 | 0.7095 | 7 | 0.6336 | -0.1919 | 0.014 | 0.2977 | -0.2706 | 0.6673 | 0.0398 | -0.1933 | 0.1581 | 0.0165 | 0.0093 | 0.0837 | -0.039 | -0.003 | -0.0539 | 0.1161 | -0.0109 | -0.003 | 0.0878 | -0.0223 | 0.1265 | 0.6659 | 1.311 | 8.1368 | 8 | 2.9657 | 1.3153 | 0.629 | 2.0385 | 0.1084 | 0.7634 | 0.0688 | -0.7227 | 0.3104 | 0.166 | -0.0683 | 0.1904 | -0.217 | 0.2138 | 0.0367 | 0.2391 | 0.0005 | 0.0063 | 0.3833 | -0.0489 | 0.1366 | 4.2819 | -3.8492 | 26.5848 | 9 | 1.2929 | 0.5028 | -0.2638 | 0.9239 | -0.6772 | 2.9153 | -0.0173 | -0.1365 | 0.043 | 0.0308 | 0.0257 | 0.1348 | 0.2147 | -0.2035 | -0.0071 | 0.136 | 0.0179 | 0.0044 | 0.1175 | 0.0053 | 0.1172 | -10.1331 | -12.3461 | 14.3805 |
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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 RESID -4:20 ) | A-4 - 20 | 2 | X-RAY DIFFRACTION | 2 | ( CHAIN A AND RESID 21:42 )A21 - 42 | 3 | X-RAY DIFFRACTION | 3 | ( CHAIN A AND RESID 43:75 )A43 - 75 | 4 | X-RAY DIFFRACTION | 4 | ( CHAIN A AND RESID 76:91 )A76 - 91 | 5 | X-RAY DIFFRACTION | 5 | ( CHAIN A AND RESID 92:115 )A92 - 115 | 6 | X-RAY DIFFRACTION | 6 | ( CHAIN A AND RESID 116:133 )A116 - 133 | 7 | X-RAY DIFFRACTION | 7 | ( CHAIN A AND RESID 134:195 )A134 - 195 | 8 | X-RAY DIFFRACTION | 8 | ( CHAIN A AND RESID 196:237 )A196 - 237 | 9 | X-RAY DIFFRACTION | 9 | ( CHAIN A AND RESID 238:275 )A238 - 275 | | | | | | | | | | | | | | | | | |
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