ソフトウェア | 名称 | バージョン | 分類 |
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ADSC | Quantumデータ収集 | SHARP | | 位相決定 | PHENIX | (phenix.refine: 1.6.4_486)精密化 | XDS | | データ削減 | SCALA | | データスケーリング | | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2.2→24.2 Å / SU ML: 0.39 / σ(F): 1.42 / 位相誤差: 25.99 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.244 | 1916 | 5.02 % |
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Rwork | 0.1897 | - | - |
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obs | 0.1924 | 36312 | 99.97 % |
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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 / Bsol: 64.584 Å2 / ksol: 0.381 e/Å3 |
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原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 7.0382 Å2 | 0 Å2 | -3.7646 Å2 |
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2- | - | -8.297 Å2 | -0 Å2 |
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3- | - | - | 1.2588 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.2→24.2 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5717 | 0 | 0 | 188 | 5905 |
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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 | 5812 | X-RAY DIFFRACTION | f_angle_d1.039 | 7838 | X-RAY DIFFRACTION | f_dihedral_angle_d15.16 | 2214 | X-RAY DIFFRACTION | f_chiral_restr0.067 | 884 | X-RAY DIFFRACTION | f_plane_restr0.004 | 997 | | | | | |
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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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2.2-2.2278 | 0.3365 | 161 | 0.2546 | 2562 | X-RAY DIFFRACTION | 100 | 2.2278-2.2571 | 0.3815 | 145 | 0.2844 | 2664 | X-RAY DIFFRACTION | 100 | 2.2571-2.288 | 0.3261 | 139 | 0.2829 | 2605 | X-RAY DIFFRACTION | 100 | 2.288-2.3207 | 0.3115 | 141 | 0.2371 | 2669 | X-RAY DIFFRACTION | 100 | 2.3207-2.3553 | 0.3065 | 138 | 0.2366 | 2628 | X-RAY DIFFRACTION | 100 | 2.3553-2.3921 | 0.289 | 123 | 0.2146 | 2639 | X-RAY DIFFRACTION | 100 | 2.3921-2.4313 | 0.261 | 151 | 0.2192 | 2693 | X-RAY DIFFRACTION | 100 | 2.4313-2.4731 | 0.275 | 158 | 0.222 | 2579 | X-RAY DIFFRACTION | 100 | 2.4731-2.5181 | 0.3126 | 128 | 0.2058 | 2649 | X-RAY DIFFRACTION | 100 | 2.5181-2.5664 | 0.289 | 132 | 0.2265 | 2664 | X-RAY DIFFRACTION | 100 | 2.5664-2.6188 | 0.3062 | 145 | 0.2037 | 2604 | X-RAY DIFFRACTION | 100 | 2.6188-2.6756 | 0.3114 | 160 | 0.2269 | 2628 | X-RAY DIFFRACTION | 100 | 2.6756-2.7378 | 0.3759 | 126 | 0.2292 | 2679 | X-RAY DIFFRACTION | 100 | 2.7378-2.8062 | 0.2829 | 103 | 0.2199 | 2658 | X-RAY DIFFRACTION | 100 | 2.8062-2.8819 | 0.2982 | 127 | 0.2172 | 2646 | X-RAY DIFFRACTION | 100 | 2.8819-2.9666 | 0.2544 | 154 | 0.212 | 2661 | X-RAY DIFFRACTION | 100 | 2.9666-3.0622 | 0.2896 | 139 | 0.2081 | 2613 | X-RAY DIFFRACTION | 100 | 3.0622-3.1714 | 0.2791 | 124 | 0.2145 | 2682 | X-RAY DIFFRACTION | 100 | 3.1714-3.2981 | 0.2862 | 146 | 0.2021 | 2616 | X-RAY DIFFRACTION | 100 | 3.2981-3.4478 | 0.2527 | 150 | 0.2024 | 2628 | X-RAY DIFFRACTION | 100 | 3.4478-3.629 | 0.3134 | 107 | 0.1878 | 2703 | X-RAY DIFFRACTION | 100 | 3.629-3.8555 | 0.2084 | 151 | 0.1702 | 2638 | X-RAY DIFFRACTION | 100 | 3.8555-4.1518 | 0.1871 | 131 | 0.1482 | 2613 | X-RAY DIFFRACTION | 100 | 4.1518-4.5671 | 0.1749 | 171 | 0.1346 | 2640 | X-RAY DIFFRACTION | 100 | 4.5671-5.2222 | 0.1749 | 144 | 0.1469 | 2629 | X-RAY DIFFRACTION | 100 | 5.2222-6.5577 | 0.227 | 147 | 0.1985 | 2626 | X-RAY DIFFRACTION | 100 | 6.5577-24.2119 | 0.1811 | 127 | 0.1591 | 2660 | 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 | 0.8273 | -0.1471 | 0.1393 | 0.7089 | -0.0362 | 0.5957 | -0.107 | -0.0025 | -0.0396 | -0.0406 | 0.1631 | -0.0506 | -0.1725 | -0.0031 | -0 | 0.2401 | -0.0002 | 0.0019 | 0.2207 | 0.0025 | 0.2016 | 14.5583 | 68.8625 | 3.9788 | 2 | 0.6318 | -0.4398 | 0.2308 | 0.49 | -0.104 | 0.4837 | 0.0234 | -0.0193 | -0.0693 | 0.0301 | -0.0504 | 0.0697 | 0.0264 | -0.0134 | 0 | 0.1538 | -0.0121 | 0.0159 | 0.1472 | 0.0136 | 0.1675 | -10.399 | 59.0065 | 32.3712 |
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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 AA7 - 363 | 2 | X-RAY DIFFRACTION | 2 | chain BB6 - 365 | | | | |
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