ソフトウェア | 名称 | バージョン | 分類 |
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SCALA | | データスケーリング | PHASER | 2.8.0位相決定 | PHENIX | 1.12_2829精密化 | PDB_EXTRACT | 3.24 | データ抽出 | XDS | | データ削減 | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 5D91 解像度: 2.9→41.91 Å / SU ML: 0.35 / 交差検証法: THROUGHOUT / σ(F): 1.39 / 位相誤差: 26.21
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2613 | 600 | 5 % | Random selection |
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Rwork | 0.2195 | - | - | - |
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obs | 0.2217 | 11999 | 99.4 % | - |
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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 |
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原子変位パラメータ | Biso max: 144.42 Å2 / Biso mean: 50.342 Å2 / Biso min: 18.23 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.9→41.91 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2855 | 0 | 237 | 0 | 3092 |
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Biso mean | - | - | 55.74 | - | - |
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残基数 | - | - | - | - | 381 |
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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_d0.009 | 3009 | X-RAY DIFFRACTION | f_angle_d0.987 | 4076 | X-RAY DIFFRACTION | f_chiral_restr0.051 | 477 | X-RAY DIFFRACTION | f_plane_restr0.007 | 497 | X-RAY DIFFRACTION | f_dihedral_angle_d20.142 | 1749 | | | | | |
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Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | 数 | Refine-ID | Rms | タイプ |
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1 | 1 | A2180 | X-RAY DIFFRACTION | 8.24 | TORSIONAL1 | 2 | B2180 | X-RAY DIFFRACTION | 8.24 | TORSIONAL | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | % reflection obs (%) |
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2.9001-3.1918 | 0.2554 | 148 | 0.2072 | 2799 | 100 | 3.1918-3.6534 | 0.2697 | 148 | 0.2152 | 2807 | 100 | 3.6534-4.602 | 0.2649 | 149 | 0.1971 | 2843 | 100 | 4.602-10 | 0.2563 | 155 | 0.2465 | 2950 | 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 | 3.0202 | -0.263 | 0.017 | 4.4583 | 1.3844 | 0.435 | -0.568 | 0.6582 | 0.2212 | -0.606 | 0.5568 | -0.3557 | -0.2472 | 1.5978 | 0.1192 | 0.2932 | -0.0756 | -0.0317 | 0.9146 | -0.1028 | 0.3646 | -1.5628 | 5.7805 | -7.5741 | 2 | 1.7957 | -1.2883 | -3.9298 | 1.9349 | 1.5459 | 2.0007 | -0.2114 | 1.2786 | 0.5167 | -0.4929 | 0.0807 | -0.2904 | 0.7638 | -0.5578 | 0.215 | 0.3817 | -0.1292 | 0.1214 | 0.7367 | 0.001 | 0.4316 | -4.5841 | 12.4013 | -7.2931 | 3 | 1.9121 | 0.1063 | 0.0022 | 1.8302 | 1.6035 | 4.6194 | -0.0006 | 0.1335 | 0.0622 | -0.1478 | -0.1083 | -0.0255 | -0.208 | -0.1263 | 0.0947 | 0.3393 | 0.0462 | 0.0014 | 0.3087 | -0.0014 | 0.281 | -18.4772 | 6.3409 | -4.5249 | 4 | 2.2825 | 1.9446 | 1.4551 | 2.4186 | 2.0504 | 1.7891 | -0.111 | 0.8311 | 0.9477 | -0.3179 | -0.4424 | 0.1195 | -1.3216 | 0.3951 | 0.2842 | 0.7218 | 0.1493 | 0.0619 | 0.4829 | 0.2552 | 0.5326 | -25.0606 | 13.9347 | -17.5959 | 5 | 3.9059 | -0.9201 | -1.4004 | 3.622 | 0.5304 | 2.937 | -0.0741 | -0.3868 | 0.4999 | 0.1476 | -0.4266 | 0.5087 | 0.4601 | 0.268 | 0.2635 | 0.4653 | -0.1062 | 0.0621 | 0.4067 | 0.0075 | 0.315 | -12.5575 | 19.4679 | 5.518 | 6 | 4.6007 | 0.6202 | 1.4503 | 0.8414 | 0.2931 | 6.9552 | -0.3496 | 0.6914 | 0.6937 | -0.2252 | -0.4454 | 0.4639 | 0.2088 | -0.187 | -0.0556 | 0.3927 | 0.0493 | 0.01 | 0.2781 | 0.005 | 0.3205 | -29.887 | 14.3299 | -9.0964 | 7 | 1.4222 | -0.2667 | -0.4663 | 3.2391 | -0.1469 | 0.4982 | -0.0338 | 0.0652 | 0.0751 | -0.3808 | -0.2247 | 0.6927 | 0.5257 | -0.9591 | 0.0307 | 0.4509 | -0.1523 | -0.0118 | 0.85 | -0.1721 | 0.6853 | -44.2952 | -1.2935 | -7.0549 | 8 | 1.2963 | -0.534 | -0.7301 | 2.321 | -2.0762 | 3.1927 | 0.219 | 0.4704 | -0.0325 | -0.6886 | -0.5648 | 0.6378 | 0.6513 | -0.5673 | 0.1466 | 0.6801 | -0.1009 | -0.1512 | 0.793 | -0.1149 | 0.6808 | -41.6608 | -6.2051 | -10.5704 | 9 | 2.1223 | -0.5822 | 2.3385 | 2.8662 | -1.1898 | 4.578 | 0.2199 | -0.0953 | 0.0155 | -0.27 | -0.3537 | 0.3666 | 1.056 | -0.853 | -0.1544 | 0.333 | -0.0514 | 0.0137 | 0.3462 | -0.0366 | 0.2636 | -30.6146 | -0.112 | -2.5816 | 10 | 2.8816 | 0.1384 | -0.7795 | 2.0457 | -0.0693 | 1.3993 | 0.1606 | -0.0158 | -0.2759 | -0.1748 | -0.0915 | 0.1152 | 0.8157 | -0.49 | 0.0564 | 0.4769 | 0.0795 | -0.0038 | 0.2584 | -0.0661 | 0.3052 | -20.6277 | -3.9204 | -5.9377 | 11 | 6.1682 | -0.6983 | 1.0067 | 7.0938 | -4.2724 | 2.6312 | -0.16 | 0.6573 | -0.0098 | 0.2284 | 0.1792 | -0.0648 | 0.3658 | -0.0718 | 0.0815 | 0.7437 | -0.2252 | -0.0817 | 0.2973 | 0.0453 | 0.4173 | -30.4046 | -13.6234 | -0.9314 | 12 | 2.0537 | 0.6302 | 1.2306 | 1.7485 | -0.3958 | 1.1709 | 0.1636 | -0.0586 | -0.557 | 0.0869 | -0.0483 | -0.0435 | 0.7862 | 0.1334 | 0.2078 | 0.5478 | 0.0286 | -0.0973 | 0.1538 | 0.0401 | 0.3823 | -19.9212 | -10.6811 | -7.2535 |
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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 17 through 53 )A17 - 53 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 54 through 76 )A54 - 76 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 77 through 141 )A77 - 141 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 142 through 152 )A142 - 152 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 153 through 173 )A153 - 173 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 174 through 209 )A174 - 209 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 16 through 53 )B16 - 53 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 54 through 82 )B54 - 82 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 83 through 111 )B83 - 111 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 112 through 152 )B112 - 152 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 153 through 166 )B153 - 166 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 167 through 209 )B167 - 209 | | | | | | | | | | | | | | | | | | | | | | | | |
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