ソフトウェア | 名称 | バージョン | 分類 | NB |
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XSCALE | | データスケーリング | | PHASER | 2.5.0位相決定 | | PHENIX | 1.8_1069精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | XDS | | 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 開始モデル: 3U7W 解像度: 1.65→37.888 Å / Occupancy max: 1 / Occupancy min: 0.19 / FOM work R set: 0.8742 / SU ML: 0.13 / σ(F): 1.35 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2034 | 1826 | 1.71 % | RANDOM |
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Rwork | 0.1738 | - | - | - |
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obs | 0.1744 | 106921 | 99.38 % | - |
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all | - | 107588 | - | - |
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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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原子変位パラメータ | Biso max: 94.88 Å2 / Biso mean: 25.5521 Å2 / Biso min: 7.09 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.65→37.888 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6606 | 0 | 80 | 911 | 7597 |
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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 | 6862 | X-RAY DIFFRACTION | f_angle_d1.184 | 9306 | X-RAY DIFFRACTION | f_chiral_restr0.076 | 1021 | X-RAY DIFFRACTION | f_plane_restr0.006 | 1181 | X-RAY DIFFRACTION | f_dihedral_angle_d13.785 | 2478 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 13 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.65-1.6946 | 0.259 | 138 | 0.2176 | 8010 | 8148 | 99 | 1.6946-1.7445 | 0.2514 | 139 | 0.2077 | 7940 | 8079 | 99 | 1.7445-1.8008 | 0.2371 | 138 | 0.1974 | 7978 | 8116 | 99 | 1.8008-1.8651 | 0.2345 | 139 | 0.1901 | 8002 | 8141 | 100 | 1.8651-1.9398 | 0.2517 | 139 | 0.1851 | 8003 | 8142 | 100 | 1.9398-2.0281 | 0.2548 | 139 | 0.1828 | 8002 | 8141 | 100 | 2.0281-2.135 | 0.1825 | 140 | 0.1791 | 8035 | 8175 | 99 | 2.135-2.2688 | 0.2082 | 140 | 0.1748 | 8073 | 8213 | 100 | 2.2688-2.4439 | 0.1949 | 141 | 0.1736 | 8110 | 8251 | 100 | 2.4439-2.6898 | 0.2144 | 141 | 0.174 | 8115 | 8256 | 100 | 2.6898-3.0789 | 0.1969 | 142 | 0.1722 | 8131 | 8273 | 99 | 3.0789-3.8784 | 0.1869 | 143 | 0.1524 | 8242 | 8385 | 100 | 3.8784-37.8982 | 0.1786 | 147 | 0.1707 | 8454 | 8601 | 98 |
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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 | 0.909 | -0.0011 | 0.2097 | 0.9337 | -0.2182 | 1.9303 | 0.016 | -0.0429 | -0.0886 | -0.0335 | -0.0141 | 0.0485 | 0.1352 | -0.0191 | 0.0145 | 0.0999 | 0.0067 | -0.0023 | 0.1198 | 0.0041 | 0.1436 | 20.0634 | 12.1811 | 32.2555 | 2 | 0.8514 | -0.1228 | 0.3471 | 0.914 | -0.0677 | 0.9051 | 0.0356 | 0.0066 | 0.0378 | -0.0431 | -0.0123 | -0.0645 | -0.1195 | -0.0648 | -0.0228 | 0.1305 | 0.0078 | -0.0071 | 0.1165 | 0.0069 | 0.1474 | 19.8903 | 22.3451 | 25.2908 | 3 | 0.8457 | -0.1083 | 0.3745 | 0.211 | -0.2834 | 0.8977 | 0.0225 | 0.0172 | 0.0084 | -0.0423 | 0.0071 | -0.0022 | -0.0606 | -0.023 | -0.0284 | 0.0834 | 0.0022 | 0.0088 | 0.068 | 0.0013 | 0.0823 | 15.9807 | 20.1269 | 25.555 | 4 | 0.0909 | -0.1142 | 0.2618 | 0.7511 | -0.1734 | 1.2926 | 0.1996 | -0.2734 | -0.1874 | 0.2764 | -0.2401 | -0.0181 | 0.0509 | 0.0617 | 0.0793 | 0.1571 | 0.0091 | 0.0168 | 0.3275 | 0.0389 | 0.1931 | 1.9217 | 3.0233 | 54.263 | 5 | 1.4237 | 0.897 | 0.2312 | 1.0479 | -0.2929 | 1.1158 | 0.0558 | -0.1846 | -0.1261 | -0.0829 | -0.1336 | -0.0221 | 0.1487 | 0.1267 | 0.0959 | 0.1446 | 0.0241 | 0.0096 | 0.2286 | -0.0031 | 0.1888 | -1.9061 | 1.6224 | 47.5258 | 6 | 5.7906 | 1.8896 | -2.9099 | 2.0682 | -1.5888 | 3.057 | -0.0354 | -0.6138 | -0.2266 | 0.0631 | -0.1301 | 0.0749 | 0.3906 | 0.1594 | 0.0162 | 0.2793 | 0.0229 | 0.0015 | 0.3442 | 0.0835 | 0.3498 | -4.0569 | -7.2164 | 55.4692 | 7 | 1.4466 | 0.3315 | 0.1186 | 1.5947 | 0.1995 | 1.8296 | 0.0446 | -0.1824 | 0.2458 | 0.125 | 0.0264 | 0.1533 | -0.1463 | -0.1469 | -0.0706 | 0.1551 | 0.0265 | 0.0032 | 0.152 | 0.0062 | 0.195 | -8.0407 | 27.3468 | 27.9621 | 8 | 1.7015 | -0.3276 | -0.0362 | 1.3647 | -0.1244 | 1.5672 | 0.0304 | -0.0136 | 0.3146 | -0.0924 | 0.0039 | -0.0332 | -0.3568 | 0.0138 | -0.0181 | 0.2199 | 0.005 | -0.0002 | 0.1669 | 0.0142 | 0.2194 | 1.0826 | 31.8156 | 21.4588 | 9 | 1.1974 | 0.5809 | -0.9745 | 2.6542 | -2.4248 | 2.5581 | 0.1143 | -0.0426 | -0.5045 | -0.2185 | 0.1233 | 0.2308 | 0.4881 | -0.031 | -0.0715 | 0.1785 | 0.0089 | -0.0054 | 0.1868 | 0.0271 | 0.1892 | 1.9549 | 15.3764 | 24.4611 | 10 | 2.1029 | 1.0066 | -0.2523 | 0.9386 | -0.7343 | 1.5672 | -0.0327 | 0.2568 | -0.0469 | -0.1099 | 0.0157 | -0.0419 | -0.1533 | -0.1481 | -0.0262 | 0.1612 | 0.0076 | -0.0155 | 0.2101 | 0.0297 | 0.2038 | -2.4116 | 26.1339 | 14.928 | 11 | 2.8829 | 0.8395 | -0.2258 | 0.6717 | -0.2696 | 0.955 | -0.0244 | 0.0248 | -0.0307 | -0.0423 | 0.0659 | 0.0402 | -0.0715 | -0.0709 | -0.0276 | 0.1478 | 0.0105 | 0.0016 | 0.1365 | 0.0137 | 0.1525 | -1.2209 | 23.6384 | 24.3304 | 12 | 2.8126 | 1.8172 | -2.5898 | 1.1258 | -1.7248 | 2.3095 | 0.0542 | 0.2031 | 0.2577 | 0.0208 | 0.1134 | 0.0689 | -0.074 | -0.2852 | -0.0604 | 0.1276 | 0.0101 | -0.0113 | 0.2116 | 0.0377 | 0.1649 | -15.449 | 18.2141 | 34.1529 | 13 | 1.0733 | -0.1776 | 0.2442 | 0.9306 | -0.3444 | 2.1641 | -0.0228 | -0.0482 | 0.024 | 0.0027 | -0.069 | -0.067 | 0.04 | 0.2621 | 0.0832 | 0.1299 | -0.0049 | -0.007 | 0.2066 | 0.0117 | 0.1522 | -8.8134 | 10.5887 | 54.6745 | 14 | 0.4283 | -0.2877 | -0.785 | 0.1761 | 0.22 | 1.8303 | 0.0358 | -0.0056 | 0.1454 | -0.0459 | 0.0015 | 0.0384 | -0.2196 | 0.1864 | 0.0052 | 0.1967 | -0.0403 | -0.0086 | 0.1938 | -0.0134 | 0.1818 | -6.7196 | 19.1069 | 59.8685 | 15 | 0.6225 | 0.0621 | -0.0462 | 0.5255 | -0.5535 | 2.4072 | -0.0522 | -0.0399 | 0.064 | 0.0357 | -0.0421 | -0.0036 | -0.0436 | 0.286 | 0.075 | 0.1286 | -0.0056 | -0.0093 | 0.1721 | -0.0032 | 0.1508 | -8.3988 | 12.0616 | 54.6593 | 16 | 1.3158 | -0.0609 | 0.0171 | 0.7018 | -0.1604 | 2.2997 | -0.0593 | 0.0007 | 0.1351 | 0.0628 | -0.0354 | -0.0261 | -0.0893 | -0.2673 | -0.0061 | 0.1415 | 0.0112 | -0.0069 | 0.1718 | -0.0151 | 0.1509 | -18.3888 | 13.6305 | 56.9393 | 17 | 0.5392 | -0.2319 | -0.5276 | 1.3932 | -0.5038 | 1.4705 | 0.0658 | 0.0415 | -0.0627 | -0.1682 | -0.1109 | -0.1139 | 0.133 | 0.1579 | 0.0127 | 0.1856 | 0.0339 | -0.0052 | 0.1342 | 0.0105 | 0.169 | -22.2521 | -30.1258 | 32.1685 | 18 | 1.1426 | -0.4398 | -0.63 | 1.4151 | -0.3169 | 1.3011 | 0.0667 | 0.0011 | 0.0197 | -0.0997 | -0.0672 | -0.1144 | 0.0726 | 0.1283 | -0.0126 | 0.1797 | 0.0183 | -0.0079 | 0.1302 | 0.0198 | 0.1561 | -23.7037 | -26.199 | 33.2554 | 19 | 1.364 | 0.437 | -0.3123 | 0.5529 | 0.1137 | 0.7185 | -0.1306 | -0.4322 | 0.0879 | 0.3945 | 0.0569 | -0.0682 | 0.2967 | 0.4556 | 0.089 | 0.4126 | 0.1398 | 0.062 | 0.319 | -0.0257 | 0.2917 | -4.4495 | -15.9158 | 5.7429 | 20 | 1.3676 | -1.1163 | -0.9724 | 0.9843 | 0.1922 | 1.6797 | -0.2432 | -0.358 | 0.0855 | 0.288 | 0.2083 | -0.2564 | 0.4613 | 0.542 | 0.0562 | 0.3162 | 0.1356 | -0.0281 | 0.3335 | -0.0212 | 0.2496 | -5.4687 | -10.7054 | 11.8719 | 21 | 1.2104 | 0.0004 | -0.4379 | 2.7634 | 0.8628 | 1.7735 | -0.1811 | -0.1372 | 0.2291 | 0.4024 | 0.5033 | -0.479 | 0.2299 | 0.5849 | -0.091 | 0.2711 | 0.1044 | -0.066 | 0.3726 | -0.1036 | 0.3745 | -0.1298 | -5.8641 | 10.796 | 22 | 0.9998 | -0.2776 | 0.5851 | 8.0681 | -2.865 | 1.7354 | -0.1092 | 0.3951 | -0.3217 | 0.357 | 0.105 | -0.9441 | 0.5857 | 0.9422 | 0.0187 | 0.3897 | 0.1922 | -0.0214 | 0.5319 | -0.1623 | 0.5326 | 5.487 | -11.9545 | 8.1067 | 23 | 0.7942 | 0.5877 | 0.1031 | 0.8751 | -0.0579 | 1.1798 | -0.0171 | 0.0404 | -0.0642 | -0.1987 | 0.1352 | 0.1084 | 0.124 | -0.1119 | -0.1041 | 0.1899 | -0.0114 | -0.034 | 0.1399 | 0.0258 | 0.1794 | -32.2286 | -4.2482 | 27.7717 | 24 | 1.4872 | 1.054 | -0.5258 | 1.7428 | -0.4667 | 0.3369 | -0.0873 | 0.1031 | 0.1005 | -0.2062 | 0.1088 | 0.0552 | 0.0604 | -0.1634 | 0.0072 | 0.1676 | -0.0155 | -0.0148 | 0.1456 | 0.0084 | 0.1496 | -36.5372 | -11.4751 | 33.9932 | 25 | 2.9081 | 0.3685 | -1.9584 | 1.3513 | -0.7064 | 1.6368 | 0.0864 | -0.3347 | 0.5673 | 0.0993 | 0.1906 | -0.5706 | 0.2497 | 0.6327 | -0.0258 | 0.1446 | -0.0114 | 0.0349 | 0.1708 | -0.0014 | 0.2819 | -19.847 | -11.8754 | 33.7313 | 26 | 0.6235 | 0.2371 | -0.2006 | 1.7894 | -0.0389 | 0.9479 | 0.0299 | -0.0441 | 0.0475 | 0.0258 | -0.0327 | 0.0105 | -0.022 | -0.06 | -0.0029 | 0.1403 | 0.0019 | -0.0076 | 0.1317 | 0.0111 | 0.1502 | -30.0612 | -8.022 | 36.7568 | 27 | 0.9118 | 0.9867 | -0.8809 | 1.6234 | -0.9423 | 0.7229 | -0.02 | 0.0551 | -0.01 | -0.0409 | 0.0348 | -0.0458 | 0.0373 | -0.0515 | -0.0328 | 0.1644 | 0.006 | 0.0144 | 0.1418 | 0.0122 | 0.1614 | -22.0208 | 4.5862 | 21.9832 | 28 | 1.6586 | -0.9279 | -0.1556 | 4.0381 | 1.1016 | 1.8021 | 0.0798 | 0.2094 | 0.1711 | -0.131 | 0.1685 | -0.8789 | 0.2487 | 0.5328 | 0.0058 | 0.2675 | 0.0782 | 0.043 | 0.2963 | -0.018 | 0.2321 | -5.4408 | -6.6523 | -1.9365 | 29 | 0.5263 | -0.2013 | -0.77 | 1.4351 | 1.5759 | 3.3412 | 0.0131 | 0.0186 | 0.0098 | -0.012 | 0.073 | -0.0129 | 0.2321 | -0.0133 | -0.0177 | 0.196 | 0.0051 | 0.004 | 0.1474 | 0.0049 | 0.1574 | -17.5164 | -1.2585 | 5.9997 | 30 | 0.2532 | -0.26 | 0.5861 | 0.4584 | -0.8478 | 2.6095 | 0.09 | -0.028 | -0.1012 | -0.0929 | 0.1573 | 0.287 | 0.2422 | -0.3298 | -0.0879 | 0.2499 | -0.0343 | -0.0207 | 0.2047 | 0.0303 | 0.2127 | -20.7466 | -7.3126 | -1.871 | 31 | 1.803 | -0.2611 | -0.0633 | 4.1522 | 1.1186 | 3.184 | -0.2525 | -0.3858 | 0.0955 | 0.3795 | 0.4416 | -0.5031 | 0.4263 | 0.5938 | -0.0798 | 0.192 | 0.0569 | -0.0012 | 0.2259 | -0.026 | 0.1846 | -14.1864 | 1.4011 | 20.7903 | 32 | 1.0954 | -0.3183 | -0.1377 | 1.1683 | 0.1616 | 1.7124 | 0.0734 | 0.3231 | -0.1094 | -0.2112 | -0.1145 | -0.0523 | 0.3408 | -0.1653 | 0.04 | 0.2861 | 0.0369 | -0.0057 | 0.2445 | -0.0123 | 0.1693 | -14.1522 | -7.1348 | -5.9117 | 33 | 1.2086 | 0.0298 | -0.0132 | 1.329 | 0.0544 | 2.0778 | 0.1151 | 0.2423 | -0.1293 | -0.3617 | -0.235 | 0.0927 | -0.6203 | -0.016 | -0.0623 | 0.2214 | 0.0302 | -0.0095 | 0.189 | 0.0299 | 0.1759 | -16.6554 | 5.028 | -0.9004 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 2 through 25 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 26 through 75 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 76 through 115 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 116 through 138 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 139 through 207 )A0 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 208 through 224 )A0 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 2 through 18 )B0 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 19 through 38 )B0 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 39 through 48 )B0 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 49 through 75 )B0 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 76 through 97 )B0 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 98 through 109 )B0 | 13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 110 through 146 )B | | | | | | | | | | | | | | | | | | | | | | | | | |
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