ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (PHENIX.REFINE)精密化 | MOSFLM | | データ削減 | SCALA | | データスケーリング | MOLREP | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 4B88 解像度: 1.5→21.07 Å / SU ML: 0.15 / σ(F): 1.34 / 位相誤差: 19.74 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1979 | 3112 | 5.2 % |
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Rwork | 0.176 | - | - |
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obs | 0.1772 | 59484 | 91.21 % |
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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 mean: 16.05 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.5→21.07 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1976 | 0 | 71 | 311 | 2358 |
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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_d0.01 | 2227 | X-RAY DIFFRACTION | f_angle_d1.39 | 3027 | X-RAY DIFFRACTION | f_dihedral_angle_d15.316 | 842 | X-RAY DIFFRACTION | f_chiral_restr0.057 | 337 | X-RAY DIFFRACTION | f_plane_restr0.007 | 401 | | | | | |
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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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1.5-1.5235 | 0.2744 | 168 | 0.2555 | 2773 | X-RAY DIFFRACTION | 99 | 1.5235-1.5484 | 0.2713 | 87 | 0.2483 | 1735 | X-RAY DIFFRACTION | 62 | 1.5484-1.5751 | 0.2954 | 151 | 0.2561 | 2739 | X-RAY DIFFRACTION | 99 | 1.5751-1.6038 | 0.2453 | 153 | 0.2272 | 2789 | X-RAY DIFFRACTION | 99 | 1.6038-1.6346 | 0.236 | 167 | 0.2125 | 2769 | X-RAY DIFFRACTION | 100 | 1.6346-1.6679 | 0.2552 | 176 | 0.2033 | 2785 | X-RAY DIFFRACTION | 100 | 1.6679-1.7042 | 0.249 | 148 | 0.1951 | 2790 | X-RAY DIFFRACTION | 99 | 1.7042-1.7438 | 0.2233 | 117 | 0.1895 | 2820 | X-RAY DIFFRACTION | 100 | 1.7438-1.7874 | 0.2193 | 173 | 0.1842 | 2749 | X-RAY DIFFRACTION | 99 | 1.7874-1.8357 | 0.1908 | 140 | 0.175 | 2824 | X-RAY DIFFRACTION | 100 | 1.8357-1.8897 | 0.1854 | 115 | 0.1771 | 2518 | X-RAY DIFFRACTION | 99 | 1.8897-1.9506 | 0.1759 | 76 | 0.1685 | 1375 | X-RAY DIFFRACTION | 60 | 1.9506-2.0203 | 0.1692 | 88 | 0.1654 | 2264 | X-RAY DIFFRACTION | 100 | 2.0203-2.1011 | 0.1848 | 83 | 0.1663 | 2246 | X-RAY DIFFRACTION | 79 | 2.1011-2.1967 | 0.2104 | 215 | 0.1643 | 2749 | X-RAY DIFFRACTION | 99 | 2.1967-2.3123 | 0.1777 | 138 | 0.1714 | 2233 | X-RAY DIFFRACTION | 80 | 2.3123-2.457 | 0.1758 | 214 | 0.1729 | 2746 | X-RAY DIFFRACTION | 100 | 2.457-2.6464 | 0.166 | 107 | 0.1736 | 2853 | X-RAY DIFFRACTION | 100 | 2.6464-2.9121 | 0.2102 | 140 | 0.1703 | 2542 | X-RAY DIFFRACTION | 90 | 2.9121-3.332 | 0.2128 | 163 | 0.1688 | 2799 | X-RAY DIFFRACTION | 100 | 3.332-4.1926 | 0.1756 | 158 | 0.1486 | 2397 | X-RAY DIFFRACTION | 85 | 4.1926-21.0725 | 0.1856 | 135 | 0.1777 | 2877 | 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 | 0.1312 | 0.074 | -0.1863 | 0.1352 | -0.0159 | 0.1611 | 0.038 | 0.0226 | 0.0136 | -0.2764 | -0.003 | 0.1268 | -0.1462 | -0.0585 | 0.0758 | 0.1674 | 0.0247 | -0.0561 | 0.1035 | -0.0193 | 0.1552 | -7.592 | 25.2182 | -7.141 | 2 | 0.3053 | 0.246 | -0.0842 | 0.2579 | 0.053 | 0.1222 | -0.1323 | -0.1677 | 0.0099 | 0.1137 | 0.129 | -0.0544 | 0.0562 | 0.1377 | 0.0067 | 0.1594 | 0.0661 | -0.0081 | 0.1701 | -0.0071 | 0.1016 | 17.6141 | 10.4674 | 6.5647 | 3 | 0.4545 | -0.2077 | -0.2269 | 0.5211 | 0.2722 | 0.3578 | -0.0333 | -0.0475 | -0.0149 | -0.0155 | 0.0083 | -0.0118 | 0.0281 | 0.033 | -0.002 | 0.108 | 0.0068 | 0.0057 | 0.0913 | -0.0082 | 0.0904 | 6.1739 | 15.1488 | -0.8701 | 4 | 0.114 | -0.1006 | -0.0916 | 0.19 | -0.1288 | 0.2582 | -0.0105 | 0.023 | 0.0302 | -0.0672 | -0.0179 | 0.1517 | -0.0473 | -0.1091 | 0.141 | 0.0993 | 0.0008 | -0.0039 | 0.1069 | -0.0412 | 0.1384 | -8.9791 | 21.7045 | 1.0731 |
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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 28 THROUGH 68 )2 | X-RAY DIFFRACTION | 2 | CHAIN 'A' AND (RESID 69 THROUGH 118 )3 | X-RAY DIFFRACTION | 3 | CHAIN 'A' AND (RESID 119 THROUGH 258 )4 | X-RAY DIFFRACTION | 4 | CHAIN 'A' AND (RESID 259 THROUGH 292 ) | | | |
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