ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.11.1_2575: ???)精密化 | PHENIX | | データ削減 | |
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精密化 | 解像度: 2.603→33.981 Å / SU ML: 0.32 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 23.27
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2194 | 1639 | 10 % |
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Rwork | 0.1728 | - | - |
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obs | 0.1775 | 16386 | 99.82 % |
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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: 2.603→33.981 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2023 | 0 | 15 | 100 | 2138 |
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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_d0.006 | 2098 | X-RAY DIFFRACTION | f_angle_d0.86 | 2872 | X-RAY DIFFRACTION | f_dihedral_angle_d19.688 | 1252 | X-RAY DIFFRACTION | f_chiral_restr0.05 | 322 | X-RAY DIFFRACTION | f_plane_restr0.006 | 380 | | | | | |
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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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2.6025-2.6791 | 0.3084 | 130 | 0.2367 | 1185 | X-RAY DIFFRACTION | 99 | 2.6791-2.7655 | 0.2971 | 133 | 0.2212 | 1194 | X-RAY DIFFRACTION | 100 | 2.7655-2.8643 | 0.2942 | 135 | 0.2244 | 1204 | X-RAY DIFFRACTION | 100 | 2.8643-2.9789 | 0.2641 | 133 | 0.2015 | 1200 | X-RAY DIFFRACTION | 100 | 2.9789-3.1144 | 0.293 | 135 | 0.2224 | 1217 | X-RAY DIFFRACTION | 100 | 3.1144-3.2785 | 0.2752 | 132 | 0.2155 | 1189 | X-RAY DIFFRACTION | 100 | 3.2785-3.4837 | 0.2683 | 135 | 0.1978 | 1214 | X-RAY DIFFRACTION | 100 | 3.4837-3.7524 | 0.2318 | 136 | 0.1719 | 1219 | X-RAY DIFFRACTION | 100 | 3.7524-4.1294 | 0.2088 | 137 | 0.1602 | 1240 | X-RAY DIFFRACTION | 100 | 4.1294-4.7256 | 0.1702 | 139 | 0.1273 | 1246 | X-RAY DIFFRACTION | 100 | 4.7256-5.9485 | 0.1695 | 141 | 0.143 | 1266 | X-RAY DIFFRACTION | 100 | 5.9485-33.9834 | 0.1984 | 153 | 0.1744 | 1373 | 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 | 2.244 | 0.7904 | -1.3081 | 6.4306 | 3.5278 | 4.4451 | 0.9261 | -1.2576 | 0.0269 | -0.0262 | -0.5731 | 0.0528 | -0.3572 | -0.6804 | -0.439 | 1.468 | -0.1684 | -0.0195 | 1.1122 | -0.0523 | 0.706 | 20.8997 | 26.7772 | 37.8613 | 2 | 3.3022 | -0.4707 | -0.2003 | 2.2914 | -0.4258 | 2.8553 | -0.1345 | -0.7073 | -0.1289 | 1.077 | 0.1823 | -0.4174 | 0.5723 | 0.7929 | -0.0461 | 1.0167 | 0.1573 | -0.229 | 0.7019 | -0.003 | 0.5621 | 30.2443 | 16.1426 | 27.839 | 3 | 4.3248 | -1.1894 | 2.4665 | 1.7347 | -1.8484 | 4.2538 | 0.0473 | 0.3493 | -0.196 | 0.0415 | 0.003 | -1.0451 | 0.1952 | 1.1423 | 0.0493 | 0.4921 | 0.1326 | -0.0549 | 0.6424 | -0.059 | 0.5688 | 34.806 | 19.5475 | 12.0405 | 4 | 2.9403 | 0.4889 | -0.4061 | 2.342 | 0.2211 | 2.8179 | 0.0453 | -0.2629 | -0.4808 | 0.8361 | -0.2719 | -0.1932 | 0.8968 | 0.0112 | 0.3154 | 0.8994 | 0.0127 | -0.0029 | 0.4091 | 0.0017 | 0.5163 | 19.5585 | 10.4602 | 18.9797 | 5 | 2.5361 | 0.573 | -0.7855 | 2.8643 | -1.1679 | 3.5799 | 0.0938 | 0.0492 | 0.2859 | 0.6123 | 0.1334 | 0.1884 | -0.3903 | -0.1821 | -0.2748 | 0.6706 | 0.0885 | 0.0647 | 0.4008 | -0.0551 | 0.5451 | 16.9565 | 27.8764 | 14.2667 |
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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 'B' and (resid 33 through 45 )2 | X-RAY DIFFRACTION | 2 | chain 'B' and (resid 46 through 130 )3 | X-RAY DIFFRACTION | 3 | chain 'B' and (resid 131 through 177 )4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 178 through 217 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 218 through 305 ) | | | | |
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