ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.8.2_1309精密化 | SCALA | | データスケーリング | PHASER | | 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: 1.89→34.38 Å / SU ML: 0.2 / 交差検証法: FREE R-VALUE / σ(F): 1.97 / 位相誤差: 20.31 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2045 | 2211 | 5.08 % |
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Rwork | 0.1651 | - | - |
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obs | 0.1671 | 43483 | 97.65 % |
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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: 1.89→34.38 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3347 | 0 | 56 | 410 | 3813 |
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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_d0.007 | 3497 | X-RAY DIFFRACTION | f_angle_d1.046 | 4745 | X-RAY DIFFRACTION | f_dihedral_angle_d12.396 | 1301 | X-RAY DIFFRACTION | f_chiral_restr0.067 | 540 | X-RAY DIFFRACTION | f_plane_restr0.004 | 587 | | | | | |
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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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1.889-1.9301 | 0.2743 | 143 | 0.2393 | 2489 | X-RAY DIFFRACTION | 94 | 1.9301-1.975 | 0.2319 | 125 | 0.2098 | 2549 | X-RAY DIFFRACTION | 97 | 1.975-2.0243 | 0.2397 | 141 | 0.1927 | 2570 | X-RAY DIFFRACTION | 97 | 2.0243-2.0791 | 0.2216 | 137 | 0.1937 | 2561 | X-RAY DIFFRACTION | 97 | 2.0791-2.1402 | 0.2541 | 139 | 0.1809 | 2554 | X-RAY DIFFRACTION | 97 | 2.1402-2.2093 | 0.2072 | 140 | 0.1722 | 2612 | X-RAY DIFFRACTION | 98 | 2.2093-2.2883 | 0.2067 | 143 | 0.1723 | 2531 | X-RAY DIFFRACTION | 98 | 2.2883-2.3799 | 0.2141 | 133 | 0.1659 | 2624 | X-RAY DIFFRACTION | 98 | 2.3799-2.4881 | 0.2082 | 132 | 0.1634 | 2595 | X-RAY DIFFRACTION | 98 | 2.4881-2.6193 | 0.2175 | 135 | 0.1699 | 2565 | X-RAY DIFFRACTION | 98 | 2.6193-2.7833 | 0.2175 | 158 | 0.1688 | 2561 | X-RAY DIFFRACTION | 98 | 2.7833-2.9981 | 0.2476 | 137 | 0.1734 | 2588 | X-RAY DIFFRACTION | 98 | 2.9981-3.2996 | 0.2021 | 146 | 0.1615 | 2602 | X-RAY DIFFRACTION | 98 | 3.2996-3.7765 | 0.1677 | 126 | 0.1474 | 2644 | X-RAY DIFFRACTION | 99 | 3.7765-4.756 | 0.1612 | 144 | 0.1327 | 2597 | X-RAY DIFFRACTION | 99 | 4.756-34.3859 | 0.1996 | 132 | 0.1704 | 2630 | 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 | 3.2859 | -0.3995 | -0.1918 | 5.5593 | 0.7355 | 2.8498 | -0.0084 | 0.542 | -0.3427 | -0.5317 | 0.121 | 0.5979 | 0.3782 | -0.3913 | 0.0017 | 0.2287 | -0.0503 | -0.0472 | 0.2744 | -0.0361 | 0.2009 | -2.9976 | 12.6711 | -18.1068 | 2 | 6.1502 | -1.5263 | -2.6592 | 5.042 | 1.1163 | 5.5816 | 0.1803 | 1.1518 | -0.5979 | -1.1121 | -0.084 | 0.5162 | 0.8899 | -0.5942 | 0.1019 | 0.5688 | -0.0699 | -0.1119 | 0.4834 | -0.114 | 0.3204 | -4.9742 | 8.5861 | -20.9592 | 3 | 3.1381 | 0.2168 | -0.2231 | 2.4404 | -1.7338 | 2.9703 | 0.12 | 0.4555 | -0.8537 | -0.5095 | -0.0946 | 0.3713 | 0.6634 | -0.4445 | -0.1111 | 0.3002 | -0.0909 | -0.0588 | 0.32 | -0.0613 | 0.4572 | -5.5272 | 3.3622 | -8.7931 | 4 | 5.0096 | 0.3586 | -0.0701 | 1.2156 | -2.0968 | 3.6736 | 0.1523 | -0.0073 | 0.0103 | 0.191 | -0.076 | 0.1155 | 0.0268 | -0.2392 | 0.0686 | 0.0979 | 0.0074 | 0.0077 | 0.1887 | -0.0121 | 0.0684 | 1.1682 | 17.4196 | -9.5722 | 5 | 2.1755 | -0.2549 | 0.269 | 3.2099 | -2.1126 | 3.5155 | 0.0163 | -0.0844 | -0.2062 | 0.0196 | 0.0086 | -0.0084 | 0.0947 | -0.1319 | -0.0222 | 0.1034 | -0.0203 | 0.0203 | 0.1266 | -0.0163 | 0.1112 | 5.0072 | 12.6875 | -5.141 | 6 | 2.9555 | -0.2047 | 0.5409 | 4.037 | -0.5195 | 5.8187 | -0.072 | -0.2293 | -0.0263 | 0.2933 | 0.0029 | -0.2226 | 0.0243 | -0.067 | 0.0678 | 0.0882 | -0.0263 | 0.0075 | 0.1261 | -0.0216 | 0.1408 | 11.5512 | 15.6594 | 1.2605 | 7 | 4.8738 | -3.9015 | 1.0568 | 6.5778 | -1.0842 | 1.316 | 0.1264 | 0.7297 | -0.037 | -0.5688 | -0.272 | -0.3114 | 0.4415 | 0.3893 | 0.1491 | 0.3102 | 0.0576 | 0.0713 | 0.3607 | -0.0101 | 0.1633 | 7.5616 | 18.0145 | -20.9426 | 8 | 1.6647 | 1.2273 | -0.7832 | 4.0853 | -1.6854 | 3.0123 | -0.0159 | 0.2051 | 0.3804 | -0.054 | -0.0532 | -0.3464 | -0.3605 | 0.1504 | 0.0955 | 0.1785 | -0.0359 | 0.0029 | 0.1544 | 0.0351 | 0.216 | 19.9721 | 47.6333 | 13.1565 | 9 | 7.3464 | 2.3455 | -0.6415 | 3.9827 | -0.4984 | 3.6369 | -0.0136 | 0.6169 | 0.3129 | -0.9256 | 0.0879 | -0.6267 | -0.3179 | 0.1307 | -0.1309 | 0.2812 | 0.0002 | 0.0587 | 0.288 | 0.0092 | 0.2635 | 23.2838 | 40.9159 | 8.2537 | 10 | 3.2668 | -0.2527 | -0.1246 | 3.2141 | -0.6703 | 2.6682 | 0.0945 | -0.005 | 0.3774 | -0.2789 | 0.0131 | -0.0865 | -0.2327 | 0.0643 | -0.0991 | 0.1783 | -0.0715 | 0.0077 | 0.1582 | 0.0271 | 0.2439 | 20.1793 | 46.0577 | 17.7856 | 11 | 2.5882 | 1.8803 | -1.1203 | 4.182 | -1.9228 | 3.9376 | 0.1274 | 0.2893 | 0.4745 | -0.3326 | -0.1842 | -0.2982 | -0.4447 | 0.3371 | -0.0093 | 0.2511 | -0.0208 | 0.0351 | 0.2297 | 0.0829 | 0.27 | 19.9965 | 48.4634 | 13.3953 | 12 | 4.1834 | 0.5748 | -0.5585 | 2.3103 | 1.2974 | 3.1936 | -0.0854 | -0.4458 | -0.0266 | 0.5627 | 0.2077 | -0.3027 | 0.2496 | 0.2956 | -0.0754 | 0.1493 | -0.0051 | -0.0335 | 0.1963 | 0.0104 | 0.1037 | 14.818 | 37.518 | 30.0033 | 13 | 3.7241 | -0.4882 | -0.1061 | 2.3896 | 0.5038 | 3.8057 | 0.0459 | 0.0384 | 0.0923 | -0.0143 | -0.0028 | 0.2796 | -0.0715 | -0.2194 | 0.0164 | 0.0942 | -0.0272 | 0.0134 | 0.1342 | 0.0204 | 0.0956 | 10.6069 | 35.7798 | 20.4439 | 14 | 4.2194 | -0.1093 | 0.0811 | 6.0546 | 3.6087 | 2.3802 | -0.1152 | -0.3624 | 0.0322 | 0.5699 | 0.1268 | -0.0164 | 0.3853 | 0.1827 | -0.1775 | 0.1915 | -0.0168 | 0.003 | 0.2038 | 0.0692 | 0.1353 | 8.3995 | 35.6925 | 35.9708 | 15 | 5.5473 | 0.9052 | 1.6165 | 5.0989 | 1.7929 | 2.6383 | 0.148 | -0.725 | 0.4615 | 0.7787 | 0.1942 | 0.3602 | -0.2518 | -0.411 | 0.2482 | 0.2725 | 0.0081 | 0.0597 | 0.2621 | -0.0274 | 0.2272 | 3.9505 | 43.5563 | 37.7264 | 16 | 3.3145 | -2.7565 | -2.6519 | 5.5014 | 4.6052 | 4.8652 | 0.1143 | 0.213 | 0.0977 | -0.2751 | -0.0936 | 0.0888 | -0.1463 | -0.2971 | 0.0186 | 0.1327 | -0.0319 | -0.0331 | 0.1847 | 0.0542 | 0.174 | 6.3704 | 37.5456 | 20.2265 | 17 | 4.7387 | -4.6992 | -1.6672 | 4.6927 | 1.7131 | 1.8541 | 0.1415 | 0.4247 | 0.0184 | -0.6475 | 0.0628 | 0.388 | -0.1315 | -1.0547 | -0.1508 | 0.3053 | 0.0198 | -0.0878 | 0.3755 | 0.0549 | 0.2467 | 7.2071 | 39.0712 | 10.6252 |
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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 48 through 71 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 72 through 150 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 151 through 189 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 190 through 210 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 211 through 259 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 260 through 326 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 327 through 347 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 45 through 62 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 63 through 134 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 135 through 166 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 167 through 201 )12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 202 through 231 )13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 232 through 259 )14 | X-RAY DIFFRACTION | 14 | chain 'B' and (resid 260 through 282 )15 | X-RAY DIFFRACTION | 15 | chain 'B' and (resid 283 through 311 )16 | X-RAY DIFFRACTION | 16 | chain 'B' | | | | | | | | | | | | | | | |
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