ソフトウェア | 名称 | バージョン | 分類 |
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EDNA | | データ収集 | PHENIX | | モデル構築 | PHENIX | (phenix.refine: 1.8.2_1309)精密化 | XDS | | データ削減 | Aimless | | データスケーリング | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.15→44.58 Å / SU ML: 0.23 / σ(F): 1.34 / 位相誤差: 21.99 / 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 | 0.2066 | 701 | 4.89 % | random |
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Rwork | 0.1946 | - | - | - |
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obs | 0.1952 | 14328 | 99.93 % | - |
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all | - | 14328 | - | - |
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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→44.58 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1024 | 217 | 18 | 25 | 1284 |
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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_d0.003 | 1310 | X-RAY DIFFRACTION | f_angle_d0.866 | 1813 | X-RAY DIFFRACTION | f_dihedral_angle_d14.125 | 523 | X-RAY DIFFRACTION | f_chiral_restr0.043 | 185 | X-RAY DIFFRACTION | f_plane_restr0.004 | 207 | | | | | |
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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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2.15-2.316 | 0.2902 | 145 | 0.266 | 2679 | X-RAY DIFFRACTION | 100 | 2.316-2.5491 | 0.2416 | 149 | 0.2168 | 2683 | X-RAY DIFFRACTION | 100 | 2.5491-2.9178 | 0.2305 | 123 | 0.2145 | 2711 | X-RAY DIFFRACTION | 100 | 2.9178-3.6759 | 0.2261 | 148 | 0.2019 | 2724 | X-RAY DIFFRACTION | 100 | 3.6759-44.5899 | 0.1722 | 136 | 0.1748 | 2830 | 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 | 4.2059 | -2.136 | 0.4045 | 5.2022 | 3.0479 | 2.6099 | -0.0367 | -0.64 | 0.1612 | 0.3632 | 0.4374 | 0.248 | 0.3042 | -0.0939 | -0.301 | 0.2993 | -0.2037 | -0.0165 | 0.4584 | 0.0734 | 0.4747 | -26.9725 | 30.8932 | -16.4063 | 2 | 3.4016 | -0.41 | 0.1896 | 3.9571 | 0.4413 | 2.3489 | 0.0777 | 0.0894 | -0.0601 | 0.1508 | -0.1583 | -0.0333 | -0.2473 | -0.0785 | 0.069 | 0.3922 | -0.088 | -0.0289 | 0.3714 | -0.0248 | 0.2834 | -41.9251 | 24.7447 | -16.9515 | 3 | 8.2898 | -0.869 | 3.1729 | 9.6501 | -2.1314 | 8.6044 | -0.096 | -0.0496 | 0.5766 | -0.0563 | -0.0122 | 0.3175 | -0.9506 | -1.054 | 0.0581 | 0.481 | 0.059 | -0.0536 | 0.4911 | -0.0345 | 0.3159 | -49.0247 | 32.7773 | -21.6716 | 4 | 4.6053 | -2.5858 | 0.2637 | 4.3991 | -3.056 | 4.1815 | 0.2015 | -1.4253 | 0.2355 | 1.3976 | 0.3035 | -0.0762 | -0.2917 | 0.241 | -0.3651 | 0.5354 | -0.1743 | 0.0385 | 0.9195 | -0.094 | 0.6388 | -21.4319 | 38.8893 | -2.7161 | 5 | 6.5005 | -0.5894 | -3.6413 | 3.3212 | 0.7729 | 6.0952 | 0.3228 | -1.4209 | 1.9984 | -0.0106 | 0.2019 | -0.4883 | -0.8837 | 0.6083 | -0.3909 | 0.4341 | -0.1345 | 0.1265 | 0.5939 | -0.1472 | 0.6115 | -32.736 | 42.8942 | 0.7055 | 6 | 4.253 | 2.5525 | 2.2326 | 2.2207 | 0.3614 | 2.5635 | -0.0897 | -0.2461 | 1.6283 | 0.0031 | -0.0963 | 0.3998 | -1.0669 | -0.0149 | 0.3648 | 1.3448 | -0.2131 | 0.3163 | 0.4943 | -0.0914 | 1.7999 | -31.0157 | 56.9495 | -4.3455 |
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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 402:419)2 | X-RAY DIFFRACTION | 2 | (chain A and resid 420:448)3 | X-RAY DIFFRACTION | 3 | (chain A and resid 449:466)4 | X-RAY DIFFRACTION | 4 | (chain B and resid 402:414)5 | X-RAY DIFFRACTION | 5 | (chain B and resid 415:444)6 | X-RAY DIFFRACTION | 6 | (chain B and resid 445:465) | | | | | |
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