ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.10.1_2155)精密化 | PHASER | | 位相決定 | Coot | | モデル構築 | HKL-3000 | | データ収集 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.75→40 Å / SU ML: 0.2 / 交差検証法: FREE R-VALUE / σ(F): 1.37 / 位相誤差: 18.49
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1937 | 2003 | 4.16 % |
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Rwork | 0.1728 | - | - |
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obs | 0.1737 | 48192 | 93.53 % |
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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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精密化ステップ | サイクル: LAST / 解像度: 1.75→40 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3547 | 0 | 25 | 271 | 3843 |
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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_d0.007 | 3673 | X-RAY DIFFRACTION | f_angle_d0.942 | 4987 | X-RAY DIFFRACTION | f_dihedral_angle_d15.048 | 2195 | X-RAY DIFFRACTION | f_chiral_restr0.056 | 546 | X-RAY DIFFRACTION | f_plane_restr0.006 | 639 | | | | | |
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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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1.7503-1.794 | 0.2871 | 149 | 0.2448 | 3368 | X-RAY DIFFRACTION | 97 | 1.794-1.8425 | 0.2444 | 144 | 0.2171 | 3347 | X-RAY DIFFRACTION | 96 | 1.8425-1.8967 | 0.2048 | 142 | 0.1949 | 3339 | X-RAY DIFFRACTION | 96 | 1.8967-1.958 | 0.2024 | 144 | 0.1905 | 3348 | X-RAY DIFFRACTION | 96 | 1.958-2.0279 | 0.2159 | 145 | 0.1814 | 3340 | X-RAY DIFFRACTION | 95 | 2.0279-2.1091 | 0.2117 | 147 | 0.1844 | 3311 | X-RAY DIFFRACTION | 95 | 2.1091-2.2051 | 0.1984 | 140 | 0.1778 | 3314 | X-RAY DIFFRACTION | 94 | 2.2051-2.3214 | 0.2023 | 147 | 0.1784 | 3276 | X-RAY DIFFRACTION | 94 | 2.3214-2.4668 | 0.2117 | 143 | 0.1803 | 3314 | X-RAY DIFFRACTION | 94 | 2.4668-2.6572 | 0.2347 | 142 | 0.1879 | 3292 | X-RAY DIFFRACTION | 93 | 2.6572-2.9246 | 0.2058 | 140 | 0.1872 | 3244 | X-RAY DIFFRACTION | 92 | 2.9246-3.3476 | 0.1844 | 135 | 0.1785 | 3255 | X-RAY DIFFRACTION | 92 | 3.3476-4.2168 | 0.171 | 141 | 0.1518 | 3227 | X-RAY DIFFRACTION | 90 | 4.2168-40.0379 | 0.1738 | 144 | 0.1562 | 3214 | X-RAY DIFFRACTION | 87 |
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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 | 2.7193 | 0.7795 | -0.387 | 1.9544 | -0.9817 | 1.403 | 0.0263 | -0.2008 | 0.1758 | 0.0302 | 0.1563 | 0.3582 | -0.0101 | -0.4619 | -0.0818 | 0.1583 | 0.0164 | 0.0394 | 0.3952 | 0.0566 | 0.2699 | -11.7016 | -34.621 | -19.697 | 2 | 0.4564 | 0.4825 | 0.7777 | 0.6879 | 0.7562 | 1.3448 | 0.2483 | -1.2505 | -0.1554 | 0.5988 | -0.3614 | 0.0657 | -0.0612 | -0.3824 | -0.0137 | 0.5096 | -0.0466 | 0.0206 | 0.9012 | 0.1808 | 0.3498 | 6.3476 | -40.2293 | 1.8539 | 3 | 2.6106 | 1.2115 | -0.8387 | 2.5515 | -1.0634 | 1.5516 | 0.1948 | -0.5277 | 0.1668 | 0.2441 | -0.191 | 0.0564 | -0.1952 | 0.2076 | 0.0251 | 0.195 | 0.0176 | 0.0448 | 0.2975 | -0.0221 | 0.1801 | 13.0014 | -25.6516 | -14.7497 |
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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 12 through 148 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 149 through 212 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 213 through 458 ) | | |
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