ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.20.1_4487: ???)精密化 | HKL-3000 | | データスケーリング | HKL-3000 | | データ削減 | PHENIX | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.95→32.47 Å / SU ML: 0.18 / 交差検証法: NONE / σ(F): 1.34 / 位相誤差: 19.21 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2091 | 3547 | 5.09 % |
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Rwork | 0.1747 | - | - |
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obs | 0.1764 | 69752 | 97.46 % |
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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: 1.95→32.47 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 7352 | 0 | 36 | 992 | 8380 |
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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_d0.004 | | X-RAY DIFFRACTION | f_angle_d0.666 | | X-RAY DIFFRACTION | f_dihedral_angle_d9.716 | 996 | X-RAY DIFFRACTION | f_chiral_restr0.047 | 1068 | X-RAY DIFFRACTION | f_plane_restr0.006 | 1320 | | | | | |
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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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1.95-1.98 | 0.2588 | 134 | 0.2068 | 2390 | X-RAY DIFFRACTION | 90 | 1.98-2 | 0.2649 | 132 | 0.2102 | 2578 | X-RAY DIFFRACTION | 94 | 2-2.03 | 0.2319 | 167 | 0.198 | 2550 | X-RAY DIFFRACTION | 96 | 2.03-2.07 | 0.2309 | 148 | 0.2007 | 2587 | X-RAY DIFFRACTION | 96 | 2.07-2.1 | 0.2276 | 139 | 0.1908 | 2627 | X-RAY DIFFRACTION | 97 | 2.1-2.14 | 0.2384 | 125 | 0.1873 | 2670 | X-RAY DIFFRACTION | 98 | 2.14-2.18 | 0.2009 | 175 | 0.1819 | 2539 | X-RAY DIFFRACTION | 96 | 2.18-2.22 | 0.2257 | 143 | 0.1824 | 2638 | X-RAY DIFFRACTION | 98 | 2.22-2.26 | 0.2478 | 153 | 0.1839 | 2656 | X-RAY DIFFRACTION | 98 | 2.26-2.31 | 0.2243 | 115 | 0.1825 | 2659 | X-RAY DIFFRACTION | 98 | 2.31-2.37 | 0.2369 | 139 | 0.1822 | 2662 | X-RAY DIFFRACTION | 98 | 2.37-2.42 | 0.2278 | 133 | 0.1845 | 2686 | X-RAY DIFFRACTION | 99 | 2.42-2.49 | 0.2156 | 123 | 0.1829 | 2692 | X-RAY DIFFRACTION | 99 | 2.49-2.56 | 0.2098 | 152 | 0.1788 | 2663 | X-RAY DIFFRACTION | 98 | 2.56-2.65 | 0.2408 | 150 | 0.1786 | 2644 | X-RAY DIFFRACTION | 98 | 2.65-2.74 | 0.2173 | 145 | 0.178 | 2669 | X-RAY DIFFRACTION | 98 | 2.74-2.85 | 0.1934 | 127 | 0.1803 | 2632 | X-RAY DIFFRACTION | 96 | 2.85-2.98 | 0.2085 | 136 | 0.1771 | 2723 | X-RAY DIFFRACTION | 99 | 2.98-3.14 | 0.1997 | 161 | 0.168 | 2694 | X-RAY DIFFRACTION | 100 | 3.14-3.33 | 0.1957 | 160 | 0.1632 | 2674 | X-RAY DIFFRACTION | 99 | 3.33-3.59 | 0.1802 | 153 | 0.1559 | 2679 | X-RAY DIFFRACTION | 99 | 3.59-3.95 | 0.1684 | 129 | 0.1573 | 2725 | X-RAY DIFFRACTION | 98 | 3.95-4.52 | 0.1796 | 146 | 0.1452 | 2662 | X-RAY DIFFRACTION | 97 | 4.52-5.69 | 0.2109 | 131 | 0.1689 | 2766 | X-RAY DIFFRACTION | 99 | 5.69-32.47 | 0.2241 | 131 | 0.1969 | 2740 | X-RAY DIFFRACTION | 96 |
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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 | 0.784 | -0.0632 | -0.1139 | 0.7782 | 0.0891 | 0.862 | 0.0337 | 0.0816 | 0.0478 | -0.0433 | -0.0171 | 0.1056 | -0.0395 | -0.1383 | -0.0218 | 0.0988 | 0.0187 | -0.0069 | 0.1149 | -0.0035 | 0.1151 | -16.9613 | 21.1419 | -63.4283 | 2 | 4.4929 | 0.8812 | 0.9043 | 1.4562 | 0.14 | 1.2594 | -0.0529 | 0.1264 | 0.4069 | -0.0885 | 0.0039 | -0.0565 | -0.3003 | 0.0205 | 0.0513 | 0.2129 | 0.0259 | 0.0453 | 0.1027 | -0.0041 | 0.235 | -8.4258 | 41.0578 | -56.2378 | 3 | 1.6739 | 0.7485 | -0.0768 | 1.8696 | -0.1054 | 0.7867 | 0.0566 | -0.1517 | 0.0458 | 0.0987 | -0.0548 | -0.0909 | -0.1272 | 0.1048 | -0.0024 | 0.1487 | -0.008 | 0.0158 | 0.1325 | -0.0314 | 0.1265 | -2.9255 | 32.0041 | -45.4348 | 4 | 1.5254 | -0.0653 | -0.4564 | 1.3827 | 0.6424 | 2.0949 | 0.0069 | -0.1324 | -0.0793 | 0.1688 | -0.0042 | 0.0044 | 0.1418 | 0.0074 | -0.0089 | 0.1056 | 0.002 | 0.0067 | 0.1036 | 0.0226 | 0.0876 | -11.7299 | 14.3652 | -44.0144 | 5 | 0.6832 | 0.0605 | -0.3353 | 0.5764 | 0.0759 | 0.9455 | 0.0043 | 0.0204 | -0.0322 | 0.0155 | 0.012 | 0.0453 | 0.0444 | -0.1236 | -0.0159 | 0.0979 | -0.0112 | -0.0065 | 0.0955 | -0.0037 | 0.1036 | -30.8925 | 4.6182 | 2.5844 | 6 | 4.4029 | -0.4326 | 0.84 | 1.1862 | -0.0777 | 1.227 | -0.039 | -0.0689 | -0.3429 | 0.0926 | 0.0423 | -0.0085 | 0.3289 | 0.0174 | 0.0114 | 0.248 | 0.0087 | 0.0219 | 0.0959 | -0.0163 | 0.1616 | -19.3218 | -14.7678 | -0.5789 | 7 | 1.6614 | -0.8152 | 0.5364 | 2.133 | -0.8683 | 0.9401 | -0.0469 | 0.0835 | 0.0132 | -0.0461 | -0.0441 | -0.2023 | 0.1204 | 0.204 | 0.0969 | 0.1466 | 0.0181 | 0.0334 | 0.1696 | -0.0213 | 0.1052 | -10.3211 | -5.0891 | -8.0245 | 8 | 0.8737 | -0.2237 | -0.0897 | 1.2114 | 0.4947 | 2.603 | 0.0029 | 0.0953 | 0.061 | -0.0913 | 0.0299 | -0.0483 | -0.157 | 0.1024 | -0.0295 | 0.0834 | -0.0243 | 0.0215 | 0.1285 | 0.0059 | 0.0967 | -18.4741 | 12.2186 | -12.9284 |
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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 1 through 210 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 211 through 290 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 291 through 355 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 356 through 451 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 1 through 210 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 211 through 290 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 291 through 355 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 356 through 451 ) | | | | | | | |
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