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 | DENZO | | データ削減 | HKL-2000 | | 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: 5HFG 解像度: 1.801→19.735 Å / SU ML: 0.18 / 交差検証法: FREE R-VALUE / σ(F): 1.54 / 位相誤差: 19.12 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2436 | 1816 | 10 % |
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Rwork | 0.1929 | - | - |
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obs | 0.1978 | 18165 | 99.54 % |
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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: 1.801→19.735 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1542 | 0 | 20 | 138 | 1700 |
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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 | 1598 | X-RAY DIFFRACTION | f_angle_d0.695 | 2160 | X-RAY DIFFRACTION | f_dihedral_angle_d16.229 | 937 | X-RAY DIFFRACTION | f_chiral_restr0.038 | 234 | X-RAY DIFFRACTION | f_plane_restr0.005 | 287 | | | | | |
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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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1.8011-1.8497 | 0.2884 | 131 | 0.2408 | 1181 | X-RAY DIFFRACTION | 96 | 1.8497-1.9041 | 0.3024 | 135 | 0.228 | 1211 | X-RAY DIFFRACTION | 100 | 1.9041-1.9655 | 0.298 | 137 | 0.2093 | 1236 | X-RAY DIFFRACTION | 100 | 1.9655-2.0357 | 0.2588 | 135 | 0.195 | 1217 | X-RAY DIFFRACTION | 100 | 2.0357-2.1171 | 0.2247 | 136 | 0.1863 | 1220 | X-RAY DIFFRACTION | 100 | 2.1171-2.2134 | 0.2179 | 140 | 0.1796 | 1255 | X-RAY DIFFRACTION | 100 | 2.2134-2.3299 | 0.2456 | 137 | 0.1731 | 1239 | X-RAY DIFFRACTION | 100 | 2.3299-2.4756 | 0.2264 | 139 | 0.1895 | 1252 | X-RAY DIFFRACTION | 100 | 2.4756-2.6663 | 0.2542 | 139 | 0.1959 | 1247 | X-RAY DIFFRACTION | 100 | 2.6663-2.9339 | 0.2564 | 141 | 0.1966 | 1275 | X-RAY DIFFRACTION | 100 | 2.9339-3.3566 | 0.2359 | 142 | 0.1955 | 1279 | X-RAY DIFFRACTION | 100 | 3.3566-4.2221 | 0.2231 | 147 | 0.1672 | 1316 | X-RAY DIFFRACTION | 100 | 4.2221-19.7361 | 0.2389 | 157 | 0.2056 | 1421 | X-RAY DIFFRACTION | 99 |
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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 | 2.6361 | -1.3825 | -0.4496 | 3.0153 | -0.0807 | 2.9569 | -0.0023 | -0.0542 | -0.0557 | 0.1279 | 0.0593 | -0.2184 | 0.0527 | 0.2781 | -0.0289 | 0.1909 | -0.0309 | -0.0535 | 0.0222 | 0.0131 | 0.1145 | -4.4888 | 10.0159 | 18.0894 | 2 | 6.3163 | -2.9754 | -1.827 | 2.9649 | -1.7626 | 4.6541 | 0.9899 | 0.3338 | 0.1588 | -0.4768 | -0.1637 | 1.7573 | 0.4483 | -0.9592 | -0.1172 | 0.3743 | -0.0946 | 0.019 | 0.6066 | -0.0728 | 0.9318 | -24.3228 | 14.3794 | 8.8844 | 3 | 4.5693 | -1.4485 | 0.7561 | 5.1348 | -1.0395 | 4.5868 | -0.0034 | -0.3413 | -0.8228 | 0.7252 | 0.5068 | 2.0554 | 0.4197 | -0.9816 | -0.0778 | 0.1733 | -0.1247 | -0.0166 | 0.2562 | 0.0863 | 0.2939 | -21.804 | 15.0187 | 23.6357 | 4 | 5.3714 | -0.7113 | -1.492 | 2.3056 | 0.4797 | 3.4183 | 0.0822 | -0.612 | -0.0051 | -0.3983 | -0.0681 | 0.1625 | 0.0073 | -0.5432 | -0.0469 | 0.0683 | -0.0092 | -0.1055 | 0.1661 | -0.0012 | 0.1018 | -14.053 | 21.3129 | 9.5044 | 5 | 7.5866 | -1.7178 | -1.6243 | 2.53 | -0.148 | 1.9965 | 0.0729 | -0.336 | 0.0137 | -0.0407 | -0.0179 | -0.0705 | 0.1103 | -0.0371 | -0.0871 | 0.1089 | -0.029 | -0.0278 | 0.0674 | -0.0023 | 0.0715 | -9.2464 | 20.6437 | 17.0174 | 6 | 3.6594 | 2.6089 | -3.2895 | 3.2012 | -1.3172 | 3.9148 | 0.0945 | 0.1515 | 0.3685 | 0.0746 | 0.1023 | 0.1203 | -0.3942 | -0.4772 | -0.0454 | 0.1109 | 0.0042 | -0.0276 | 0.0629 | 0.0046 | 0.1368 | -12.7013 | 28.1352 | 11.7545 | 7 | 1.4902 | -1.3657 | -0.2462 | 3.2923 | 2.4634 | 8.0176 | 0.1315 | 0.1724 | 0.2625 | -0.2741 | 0.6954 | -1.0905 | -0.2518 | 0.8037 | -0.2188 | 0.2129 | -0.0471 | -0.0212 | 0.0769 | 0.048 | 0.2012 | -1.9007 | 27.1568 | 5.5717 | 8 | 3.4227 | 0.4719 | -1.1701 | 2.2023 | -1.3277 | 1.3449 | 0.3686 | 0.558 | -0.3304 | -0.9916 | -0.476 | -0.3837 | 0.1976 | -0.3466 | 0.0703 | 0.2653 | -0.0343 | -0.0345 | 0.0471 | -0.0104 | 0.1454 | -5.095 | 7.0169 | 1.9984 | 9 | 4.5169 | 0.6901 | -1.467 | 3.3701 | 2.4968 | 4.2724 | -0.1567 | -0.4846 | -0.3173 | 0.0361 | 0.1167 | -0.041 | 0.5455 | 0.307 | -0.0866 | 0.2456 | -0.02 | -0.0724 | 0.051 | 0.0036 | 0.1809 | -3.899 | -0.5187 | 15.5657 | 10 | 6.6731 | -1.3984 | -0.1437 | 3.5943 | 0.4963 | 4.5993 | 0.1613 | -0.2584 | -0.1299 | 0.1572 | 0.0407 | -0.1107 | 0.2693 | 0.4034 | -0.1177 | 0.275 | -0.0221 | -0.0502 | 0.0972 | 0.0251 | 0.1446 | -2.5599 | 2.8116 | 28.3926 |
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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 4 through 39 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 40 through 60 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 61 through 79 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 80 through 106 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 107 through 121 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 122 through 139 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 140 through 155 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 156 through 171 )9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 172 through 192 )10 | X-RAY DIFFRACTION | 10 | chain 'A' and (resid 193 through 213 ) | | | | | | | | | |
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