ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (phenix.refine: 1.9_1692)精密化 | PDB_EXTRACT | 3.15 | データ抽出 | XDS | | data processingAimless | | データ削減 | PHASER | | 位相決定 | XDS | | データスケーリング | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 3GL5 解像度: 1.65→26.42 Å / SU ML: 0.16 / 交差検証法: FREE R-VALUE / σ(F): 1.22 / 位相誤差: 20.19 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1978 | 1634 | 5.09 % |
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Rwork | 0.1702 | 30460 | - |
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obs | 0.1716 | 32094 | 98.88 % |
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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: 91.17 Å2 / Biso mean: 30.8751 Å2 / Biso min: 13.55 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.65→26.42 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1756 | 0 | 6 | 197 | 1959 |
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Biso mean | - | - | 31.99 | 36.45 | - |
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残基数 | - | - | - | - | 229 |
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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_d0.006 | 1801 | X-RAY DIFFRACTION | f_angle_d0.919 | 2441 | X-RAY DIFFRACTION | f_chiral_restr0.038 | 260 | X-RAY DIFFRACTION | f_plane_restr0.005 | 326 | X-RAY DIFFRACTION | f_dihedral_angle_d14.109 | 653 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 12 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.65-1.6986 | 0.2682 | 134 | 0.2551 | 2358 | 2492 | 95 | 1.6986-1.7534 | 0.2852 | 131 | 0.2438 | 2545 | 2676 | 99 | 1.7534-1.816 | 0.2713 | 130 | 0.2171 | 2495 | 2625 | 100 | 1.816-1.8887 | 0.2325 | 143 | 0.2049 | 2522 | 2665 | 99 | 1.8887-1.9746 | 0.2447 | 132 | 0.1967 | 2525 | 2657 | 99 | 1.9746-2.0787 | 0.2207 | 161 | 0.1844 | 2514 | 2675 | 99 | 2.0787-2.2089 | 0.2139 | 144 | 0.1614 | 2495 | 2639 | 99 | 2.2089-2.3793 | 0.1994 | 143 | 0.1646 | 2542 | 2685 | 99 | 2.3793-2.6186 | 0.199 | 130 | 0.171 | 2566 | 2696 | 100 | 2.6186-2.9971 | 0.1844 | 134 | 0.1671 | 2597 | 2731 | 100 | 2.9971-3.7742 | 0.199 | 127 | 0.1589 | 2604 | 2731 | 100 | 3.7742-26.4232 | 0.1533 | 125 | 0.1521 | 2697 | 2822 | 97 |
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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 | 2.3077 | 0.7593 | -1.0896 | 0.7219 | -0.0297 | 1.8296 | -0.1361 | -0.0304 | -0.3985 | 0.0263 | 0.1368 | 0.2138 | 0.2159 | -0.2184 | -0.0483 | 0.1855 | -0.0081 | 0.0108 | 0.1693 | 0.0575 | 0.23 | 0.8011 | 81.7865 | 104.8884 | 2 | 4.0606 | -1.4787 | -4.0199 | 0.8292 | 1.3725 | 3.9938 | -0.1619 | -0.6631 | -0.4044 | 0.04 | 0.183 | 0.0409 | 0.1669 | 0.179 | 0.048 | 0.2422 | 0.0057 | 0.0194 | 0.2411 | 0.1198 | 0.3783 | -3.6621 | 78.1504 | 113.1027 | 3 | 0.9467 | 0.2613 | -0.1324 | 2.3623 | -1.625 | 3.3731 | -0.146 | 0.4972 | -0.3169 | -0.5745 | -0.013 | -0.1969 | 0.4001 | 0.2185 | 0.1803 | 0.3373 | -0.0037 | 0.1072 | 0.3644 | -0.0461 | 0.2883 | 18.2025 | 83.8667 | 91.2294 | 4 | 3.4682 | -0.1023 | -0.4449 | 1.4536 | -0.5017 | 2.2588 | -0.0492 | -0.1766 | -0.187 | 0.0911 | 0.034 | -0.0576 | -0.0804 | 0.1223 | 0.0149 | 0.1388 | -0.0034 | 0.0129 | 0.1145 | 0.007 | 0.1113 | 13.6775 | 88.2616 | 105.6542 | 5 | 3.9996 | 2.9023 | 1.1623 | 5.0501 | 3.0276 | 3.7035 | -0.2691 | -0.2408 | -0.8668 | 0.0686 | -0.0696 | 0.0445 | 0.9352 | 0.0771 | 0.1123 | 0.4122 | 0.0825 | 0.1239 | 0.1947 | 0.13 | 0.6115 | 14.7397 | 69.6102 | 107.4288 | 6 | 1.7679 | 0.5657 | -0.9493 | 1.6051 | -0.5614 | 1.9892 | -0.1084 | 0.2016 | -0.574 | -0.2183 | 0.1824 | 0.3501 | 0.428 | -0.3775 | -0.0428 | 0.274 | -0.0899 | -0.0192 | 0.1885 | 0.0483 | 0.3777 | -5.4124 | 74.0784 | 102.8569 | 7 | 1.4643 | -0.9206 | 1.2741 | 5.8081 | -1.2843 | 1.1897 | -0.019 | 0.0437 | 0.3163 | 0.5452 | 0.0771 | 0.289 | -0.4159 | 0.0065 | -0.0839 | 0.3467 | 0.0334 | 0.0399 | 0.2553 | 0.0135 | 0.4133 | -22.7867 | 56.3537 | 120.8913 |
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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 11 through 38 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 39 through 51 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 52 through 77 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 78 through 169 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 170 through 185 )A0 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 186 through 221 )A0 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 222 through 239 )A0 | | | | | | | | | | | | | | |
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