ソフトウェア | 名称 | バージョン | 分類 |
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Blu-Ice | | データ収集 | MOLREP | | 位相決定 | PHENIX | (phenix.refine: 1.5_2)精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.4→42.183 Å / SU ML: 0.39 / σ(F): 1.91 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2631 | 1417 | 5.07 % |
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Rwork | 0.1929 | - | - |
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obs | 0.1965 | 27974 | 92.63 % |
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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: 27.362 Å2 / ksol: 0.302 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- | 4.3301 Å2 | -0 Å2 | -2.5078 Å2 |
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2- | - | -6.6972 Å2 | 0 Å2 |
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3- | - | - | 2.3672 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.4→42.183 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4916 | 0 | 0 | 216 | 5132 |
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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_d0.008 | 5063 | X-RAY DIFFRACTION | f_angle_d1.153 | 6835 | X-RAY DIFFRACTION | f_dihedral_angle_d19.888 | 1897 | X-RAY DIFFRACTION | f_chiral_restr0.084 | 723 | X-RAY DIFFRACTION | f_plane_restr0.005 | 886 | | | | | |
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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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2.4-2.4858 | 0.3456 | 77 | 0.2395 | 1464 | X-RAY DIFFRACTION | 51 | 2.4858-2.5853 | 0.3134 | 116 | 0.2481 | 2202 | X-RAY DIFFRACTION | 78 | 2.5853-2.7029 | 0.3339 | 137 | 0.2447 | 2806 | X-RAY DIFFRACTION | 98 | 2.7029-2.8454 | 0.3482 | 160 | 0.2452 | 2843 | X-RAY DIFFRACTION | 100 | 2.8454-3.0236 | 0.2906 | 151 | 0.224 | 2843 | X-RAY DIFFRACTION | 100 | 3.0236-3.257 | 0.2901 | 169 | 0.2176 | 2836 | X-RAY DIFFRACTION | 100 | 3.257-3.5846 | 0.2937 | 165 | 0.1908 | 2848 | X-RAY DIFFRACTION | 100 | 3.5846-4.103 | 0.2396 | 129 | 0.1503 | 2895 | X-RAY DIFFRACTION | 100 | 4.103-5.1678 | 0.1697 | 149 | 0.1229 | 2873 | X-RAY DIFFRACTION | 100 | 5.1678-42.1891 | 0.2084 | 164 | 0.1629 | 2947 | 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 | 1.5704 | -1.435 | -0.5034 | 2.7492 | -0.3994 | 0.6961 | -0.1911 | 0.1512 | -0.0528 | 0.1683 | 0.127 | 0.1294 | 0.0681 | -0.0346 | 0.0464 | 0.141 | -0.0274 | 0.0286 | 0.1507 | -0.0187 | 0.0666 | -8.1246 | 1.4053 | 50.7228 | 2 | 0.4361 | 0.0709 | 0.7543 | 0.8912 | -0.0332 | 1.3407 | -0.0255 | -0.0113 | -0.1173 | 0.0282 | 0.0676 | -0.0751 | 0.0275 | 0.1738 | 0.0216 | 0.1128 | 0.0185 | -0.0456 | 0.2271 | -0.004 | 0.2368 | 12.3081 | 0.7398 | 40.8312 | 3 | 1.6304 | -1.0727 | 0.1341 | 0.9982 | -0.578 | 0.7677 | 0.3697 | 0.1495 | -0.3655 | -0.6576 | -0.0763 | 0.0984 | 0.3761 | -0.0322 | -0.2304 | 0.3215 | -0.0227 | -0.0854 | 0.1679 | -0.0637 | 0.2142 | -4.5027 | -4.3799 | 16.1396 | 4 | 0.0676 | 0.1786 | 0.2742 | 0.8394 | 0.2831 | 1.6406 | -0.0526 | -0.0098 | -0.1306 | 0.0035 | 0.0907 | -0.0252 | -0.1237 | -0.0185 | -0.0005 | 0.0993 | 0.0041 | -0.017 | 0.1646 | 0.0128 | 0.1837 | 11.2237 | 2.3163 | 37.3266 | 5 | 0.8278 | 0.0216 | 0.2592 | 0.1456 | 0.1315 | 1.0347 | -0.0105 | 0.1478 | 0.2222 | -0.3206 | 0.0741 | -0.1317 | -0.4572 | 0.1539 | 0.062 | 0.3278 | 0.0354 | -0.0556 | 0.1844 | 0.0488 | 0.2094 | -2.244 | 5.022 | 22.657 | 6 | 1.1842 | -0.067 | 0.5231 | 2.1147 | 1.0422 | 1.1439 | 0.0997 | -0.1003 | -0.0257 | 0.1036 | -0.2061 | -0.1819 | 0.0782 | 0.0575 | 0.0782 | 0.0851 | -0.0123 | 0.0056 | 0.1653 | 0.0651 | 0.1596 | 49.1747 | 15.4374 | 80.6995 | 7 | 1.1003 | -0.4452 | -0.122 | 1.3809 | 0.0736 | 0.1289 | 0.1184 | 0.1318 | 0.0086 | -0.2981 | -0.008 | 0.0518 | 0.1067 | -0.0874 | -0.04 | 0.2993 | 0.0197 | 0.0253 | 0.2462 | 0.0019 | 0.112 | 32.5403 | 14.189 | 65.2985 | 8 | 0.2982 | -0.385 | -0.0196 | 0.5522 | 0.2201 | 0.5402 | -0.0743 | -0.1109 | -0.2428 | 0.3335 | -0.1342 | 0.3947 | 0.4674 | -0.0639 | 0.2064 | 0.3808 | -0.0322 | 0.2116 | 0.1717 | -0.0121 | 0.4454 | 15.8461 | 9.8207 | 89.8651 | 9 | 1.5844 | 0.2866 | -0.4106 | 1.3616 | -0.8871 | 0.6725 | 0.0851 | -0.0953 | 0.1886 | 0.0347 | -0.1171 | 0.1284 | -0.0827 | -0.0687 | 0.0242 | 0.1654 | 0.0554 | -0.0278 | 0.1769 | -0.0173 | 0.1292 | 29.6278 | 16.1688 | 67.4867 | 10 | 1.1996 | -0.7815 | 0.2201 | 0.8587 | 0.2564 | 0.451 | 0.2009 | -0.0063 | 0.0686 | 0.2851 | -0.1264 | 0.2876 | -0.0034 | -0.1473 | -0.0959 | 0.2524 | 0.0229 | 0.1103 | 0.1867 | -0.0367 | 0.2888 | 20.8474 | 19.3635 | 85.1466 |
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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 1:992 | X-RAY DIFFRACTION | 2 | chain A and resid 100:1453 | X-RAY DIFFRACTION | 3 | chain A and resid 146:1894 | X-RAY DIFFRACTION | 4 | chain A and resid 190:2555 | X-RAY DIFFRACTION | 5 | chain A and resid 256:2986 | X-RAY DIFFRACTION | 6 | chain B and resid 1:997 | X-RAY DIFFRACTION | 7 | chain B and resid 100:1458 | X-RAY DIFFRACTION | 8 | chain B and resid 146:1899 | X-RAY DIFFRACTION | 9 | chain B and resid 190:25510 | X-RAY DIFFRACTION | 10 | chain B and resid 256:298 | | | | | | | | | |
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