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-2000 | | データ削減 | HKL-2000 | | データスケーリング | 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: 1.73→27.3 Å / SU ML: 0.18 / 交差検証法: FREE R-VALUE / σ(F): 1.37 / 位相誤差: 20.5 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.192 | 2000 | 1.74 % |
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Rwork | 0.1553 | - | - |
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obs | 0.1559 | 114786 | 94.19 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 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: 1.73→27.3 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 9934 | 0 | 8 | 863 | 10805 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_dihedral_angle_d8.355 | 1386 | X-RAY DIFFRACTION | f_chiral_restr0.061 | 1525 | X-RAY DIFFRACTION | f_plane_restr0.012 | 1781 | | | |
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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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1.73-1.78 | 0.2932 | 124 | 0.243 | 7240 | X-RAY DIFFRACTION | 85 | 1.78-1.83 | 0.2964 | 134 | 0.2205 | 7590 | X-RAY DIFFRACTION | 88 | 1.83-1.88 | 0.2707 | 135 | 0.2036 | 7538 | X-RAY DIFFRACTION | 89 | 1.88-1.94 | 0.2194 | 131 | 0.2034 | 7677 | X-RAY DIFFRACTION | 90 | 1.94-2.01 | 0.2355 | 149 | 0.1791 | 7752 | X-RAY DIFFRACTION | 91 | 2.01-2.09 | 0.2314 | 133 | 0.1673 | 7904 | X-RAY DIFFRACTION | 93 | 2.09-2.18 | 0.2279 | 155 | 0.1613 | 8071 | X-RAY DIFFRACTION | 94 | 2.18-2.3 | 0.1852 | 133 | 0.1587 | 8192 | X-RAY DIFFRACTION | 96 | 2.3-2.44 | 0.1977 | 150 | 0.1532 | 8219 | X-RAY DIFFRACTION | 97 | 2.44-2.63 | 0.206 | 149 | 0.158 | 8477 | X-RAY DIFFRACTION | 99 | 2.63-2.9 | 0.1694 | 150 | 0.1572 | 8458 | X-RAY DIFFRACTION | 99 | 2.9-3.32 | 0.2026 | 154 | 0.1562 | 8523 | X-RAY DIFFRACTION | 99 | 3.32-4.18 | 0.1696 | 149 | 0.1308 | 8511 | 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 | 2.6371 | 1.2637 | -1.2048 | 4.6651 | -1.2329 | 4.3383 | 0.0653 | 0.5554 | 0.1779 | -0.5811 | -0.112 | -0.2469 | -0.3495 | -0.1976 | 0.0184 | 0.3533 | 0.0518 | -0.0138 | 0.3193 | 0.1468 | 0.2566 | 10.2629 | 10.3939 | -12.5138 | 2 | 0.9432 | -0.1875 | 0.0364 | 1.6187 | -0.649 | 2.3513 | -0.2752 | -0.5272 | 0.4727 | 0.4453 | -0.0362 | 0.1161 | -0.4528 | -0.5464 | 0.2685 | 0.2938 | 0.0735 | -0.0253 | 0.2239 | -0.1033 | 0.2583 | 13.5435 | 6.9502 | 16.6937 | 3 | 2.5141 | -0.9359 | 0.5693 | 1.7136 | 0.1436 | 0.912 | -0.0853 | -0.113 | 0.307 | 0.0477 | 0.0163 | -0.1543 | -0.2305 | 0.0533 | 0.0462 | 0.2075 | -0.0157 | -0.0185 | 0.1193 | 0.0027 | 0.1111 | 25.3684 | 0.944 | 14.244 | 4 | 2.4048 | -0.0685 | 0.0908 | 2.4525 | -0.2195 | 3.3151 | -0.0037 | 0.3097 | 0.0849 | -0.1975 | -0.0826 | -0.2321 | -0.2679 | 0.191 | 0.0502 | 0.1697 | -0.0099 | -0.0025 | 0.1581 | 0.0045 | 0.1423 | 27.1003 | -5.1315 | -2.3997 | 5 | 1.7406 | -0.3761 | -0.3812 | 2.0141 | -0.3066 | 1.5582 | 0.066 | 0.1319 | 0.077 | -0.0853 | -0.0941 | -0.0213 | -0.0939 | 0.0209 | 0.0605 | 0.1095 | 0.0046 | -0.0143 | 0.1211 | 0.0062 | 0.1058 | 15.5672 | -3.4519 | -0.2528 | 6 | 4.8433 | 3.6909 | -2.9876 | 7.6556 | -5.0232 | 4.8723 | -0.1761 | 0.5389 | 0.1674 | -0.4495 | 0.2514 | 0.2722 | 0.0682 | -0.607 | -0.0435 | 0.193 | 0.0154 | -0.0328 | 0.304 | -0.0096 | 0.1661 | 8.0848 | -3.767 | -9.3206 | 7 | 2.4134 | 1.2669 | -0.3153 | 5.302 | -0.5967 | 1.5016 | 0.0865 | 0.1656 | 0.117 | 0.0449 | 0.0021 | 0.175 | -0.2406 | -0.2253 | -0.078 | 0.1261 | 0.0389 | 0.0044 | 0.1553 | 0.0122 | 0.1372 | 7.369 | 3.8844 | 3.4352 | 8 | 5.2248 | 0.2767 | 1.126 | 4.9892 | 1.4321 | 3.2448 | 0.0271 | 0.2124 | 0.093 | -0.1466 | -0.0553 | 0.5411 | -0.1515 | -0.1024 | 0.0048 | 0.2468 | 0.0174 | -0.0475 | 0.1338 | 0.0092 | 0.1734 | 18.6547 | -34.8382 | -18.8858 | 9 | 1.8273 | 0.5267 | 1.0221 | 1.5493 | -0.0286 | 2.1818 | -0.2081 | 0.4561 | -0.244 | -0.0412 | 0.0168 | -0.784 | 0.6634 | 0.356 | 0.0847 | 0.1922 | 0.0395 | 0.1462 | 0.2872 | -0.0369 | 0.352 | 43.1831 | -32.5784 | -1.417 | 10 | 0.5485 | 0.8688 | -0.4802 | 2.8048 | -1.6494 | 5.0926 | -0.0772 | 0.0354 | -0.2225 | 0.0083 | 0.0238 | -0.1567 | 0.7275 | 0.0491 | 0.0773 | 0.2406 | 0.0296 | 0.0267 | 0.1437 | -0.0566 | 0.3034 | 37.3089 | -35.1962 | 3.3931 | 11 | 5.2704 | 0.9224 | -2.6697 | 3.9589 | -0.833 | 5.2756 | -0.221 | 0.0534 | -0.7047 | -0.2343 | 0.0145 | -0.0997 | 0.2491 | 0.1354 | 0.1545 | 0.1211 | 0.0087 | -0.0005 | 0.0956 | -0.0309 | 0.2575 | 38.8475 | -27.0808 | 1.3459 | 12 | 1.5762 | 1.058 | 0.4773 | 6.0469 | 2.1043 | 3.1652 | 0.0592 | -0.2419 | -0.7315 | 0.1488 | -0.0378 | 0.735 | 0.4672 | -0.6056 | -0.0007 | 0.2409 | -0.0609 | -0.0054 | 0.2651 | 0.0464 | 0.4177 | 25.8912 | -24.1233 | 16.1838 | 13 | 0.1879 | 0.0352 | 0.173 | 2.5516 | -0.4617 | 3.6067 | -0.0348 | -0.0716 | -0.2019 | 0.2652 | -0.1076 | -0.3121 | 0.0282 | 0.2631 | 0.1201 | 0.1411 | 0.004 | -0.0267 | 0.1613 | -0.0141 | 0.1962 | 37.0967 | -20.7733 | 12.3671 | 14 | 3.7316 | -0.111 | -1.0914 | 2.9925 | 0.0439 | 2.8586 | 0.0421 | 0.0277 | -0.1305 | 0.3159 | -0.0889 | 0.288 | 0.1189 | -0.1463 | 0.0318 | 0.149 | -0.0079 | -0.0062 | 0.1374 | -0.0161 | 0.1496 | 25.4689 | -19.214 | 5.1385 | 15 | 5.9993 | -1.0244 | 1.3502 | 4.1965 | 1.5267 | 4.0566 | 0.3412 | -0.1652 | -0.5169 | 0.0033 | -0.4106 | 0.6475 | 0.2626 | -0.5357 | 0.1201 | 0.1573 | -0.0298 | -0.0049 | 0.2289 | -0.0343 | 0.2196 | 13.5025 | -21.6131 | -2.5189 | 16 | 0.6768 | 0.0786 | 0.3616 | 2.2477 | 0.1305 | 1.2174 | 0.0091 | -0.0261 | 0.1138 | -0.0649 | -0.0358 | -0.1291 | -0.097 | 0.136 | 0.0154 | 0.1593 | -0.0028 | 0.0403 | 0.1529 | -0.0084 | 0.1297 | 32.8492 | -18.1781 | -7.8842 | 17 | 1.7239 | -2.4944 | -0.7029 | 6.4598 | 1.6528 | 1.7096 | -0.1158 | -0.2544 | -0.6107 | 0.3342 | -0.0855 | 1.0459 | 0.1489 | -0.3295 | 0.1661 | 0.2232 | -0.0146 | 0.0497 | 0.2567 | -0.0194 | 0.3306 | 13.0548 | -30.9172 | -8.1523 | 18 | 6.6225 | 5.3949 | -0.406 | 6.3416 | 0.2328 | 1.1352 | -0.2057 | 0.3913 | 0.2891 | -0.7779 | 0.2162 | 0.2508 | -0.092 | 0.1031 | -0.0332 | 0.2927 | 0.0371 | -0.0149 | 0.2064 | 0.0056 | 0.1636 | 23.5192 | -20.7868 | -18.9834 | 19 | 1.3256 | 1.1316 | 0.2679 | 3.6779 | -0.0763 | 1.5757 | 0.1338 | 0.1395 | -0.2576 | -0.0083 | 0.1691 | -0.5285 | -0.0078 | 0.1686 | -0.2425 | 0.1965 | 0.0183 | 0.0665 | 0.1878 | -0.0522 | 0.1698 | 34.4314 | -29.2758 | -13.3345 | 20 | 3.2329 | -1.586 | 0.7605 | 3.8066 | 1.8198 | 2.2151 | 0.1795 | 0.695 | -0.5986 | -0.5268 | -0.2977 | 0.7999 | 0.3388 | -0.2367 | 0.0739 | 0.3414 | 0.0806 | -0.1634 | 0.3176 | -0.0998 | 0.3618 | -7.3563 | -51.9405 | 25.4786 | 21 | 2.6666 | -0.1557 | 0.2095 | 1.3165 | 0.4582 | 1.7954 | -0.0283 | 0.2044 | -0.1579 | -0.0023 | -0.0201 | -0.3074 | 0.2016 | 0.5773 | -0.0519 | 0.2711 | 0.1475 | -0.0254 | 0.3014 | 0.0282 | 0.3109 | 18.8764 | -47.6066 | 40.0549 | 22 | 1.8668 | -0.5139 | 0.7804 | 2.2997 | -0.9172 | 5.5464 | 0.1047 | -0.2172 | -0.4122 | 0.1436 | 0.1537 | 0.1871 | 0.91 | -0.0479 | -0.2187 | 0.2929 | 0.0725 | 0.0011 | 0.2183 | 0.0492 | 0.2794 | 13.844 | -50.3365 | 45.4309 | 23 | 4.2875 | 0.1903 | -2.7599 | 1.831 | -0.483 | 4.2051 | -0.0596 | 0.1198 | -0.3115 | -0.107 | 0.0261 | -0.0299 | 0.1442 | 0.0349 | 0.0685 | 0.1502 | 0.0528 | -0.0081 | 0.194 | 0.0272 | 0.2085 | 14.7703 | -42.1148 | 42.8803 | 24 | 2.2514 | 0.3041 | 0.4687 | 4.2714 | 1.5729 | 3.2629 | 0.0655 | -0.1483 | -0.2182 | 0.2564 | -0.1926 | 0.2562 | 0.252 | -0.4707 | 0.0472 | 0.228 | -0.0282 | -0.0167 | 0.2648 | 0.0381 | 0.2185 | 4.0348 | -38.3811 | 59.7875 | 25 | 2.2638 | 0.4483 | -0.5566 | 3.2077 | -1.2467 | 3.8506 | -0.126 | -0.1332 | -0.1624 | 0.1036 | -0.0979 | -0.5271 | 0.2368 | 0.5443 | 0.1396 | 0.1461 | 0.0408 | -0.0146 | 0.2632 | 0.0264 | 0.2409 | 14.8167 | -34.984 | 51.2304 | 26 | 2.4136 | 0.1091 | 0.0569 | 2.5968 | -0.7476 | 2.7324 | -0.0234 | -0.0435 | -0.0672 | 0.1858 | 0.0806 | 0.234 | 0.0467 | -0.224 | 0.0045 | 0.1422 | 0.0363 | -0.0015 | 0.2241 | 0.0173 | 0.2081 | 1.3067 | -34.9389 | 47.4242 | 27 | 7.0316 | -1.2988 | 0.7689 | 2.571 | 1.1878 | 2.9541 | 0.232 | 0.0305 | -0.6165 | -0.0245 | -0.1208 | 0.4111 | 0.1965 | -0.3336 | -0.0586 | 0.1721 | 0.011 | -0.0306 | 0.2016 | 0.025 | 0.2741 | -11.5133 | -38.1418 | 40.9907 | 28 | 1.5462 | -1.2924 | -0.015 | 2.7229 | -0.4715 | 0.9875 | 0.1614 | 0.2799 | 0.1843 | -0.2485 | -0.1978 | -0.2386 | 0.0127 | 0.2309 | 0.019 | 0.1435 | 0.0597 | 0.0371 | 0.224 | 0.0443 | 0.1506 | 7.4157 | -34.2018 | 33.8875 | 29 | 2.2103 | -1.5376 | -1.325 | 3.3297 | 2.0978 | 1.351 | -0.1042 | -0.0145 | -0.9027 | 0.1669 | -0.2642 | 1.741 | 0.1786 | -0.2133 | 0.252 | 0.2254 | 0.011 | -0.0342 | 0.2408 | -0.0428 | 0.5441 | -11.6412 | -47.6781 | 36.7168 | 30 | 2.7925 | 0.7374 | -1.5473 | 6.5518 | -2.1674 | 2.1663 | 0.7704 | 1.3187 | -0.1098 | -1.4224 | -0.6071 | 0.8897 | 0.3233 | -0.0012 | 0.0121 | 0.4998 | 0.2927 | -0.0523 | 0.5221 | -0.0133 | 0.0636 | -2.9805 | -37.8401 | 24.1189 | 31 | 3.5309 | -0.8205 | -0.4086 | 3.3847 | -0.6372 | 1.9791 | 0.6168 | 0.637 | -0.3037 | -0.3775 | -0.5335 | -0.2162 | 0.1024 | 0.1919 | -0.0308 | 0.2554 | 0.1558 | 0.0457 | 0.3066 | 0.0047 | 0.1256 | 9.0594 | -45.1764 | 28.777 | 32 | 2.415 | 0.2122 | 1.9426 | 1.4745 | 0.9511 | 4.2387 | -0.1348 | -0.1154 | 0.2368 | -0.0721 | -0.0445 | 0.0549 | -0.6747 | -0.4885 | 0.146 | 0.3327 | 0.0929 | 0.0036 | 0.1796 | -0.0229 | 0.2701 | -13.7473 | -8.7147 | 44.1958 | 33 | 2.549 | -1.389 | 1.1462 | 3.0609 | 0.5977 | 3.0949 | 0.0618 | -0.0792 | 0.3703 | 0.0598 | -0.0911 | -0.2939 | -0.3659 | -0.0508 | 0.0105 | 0.2158 | 0.0021 | 0.0286 | 0.145 | -0.0084 | 0.1335 | 0.764 | -14.2951 | 55.4114 | 34 | 2.4906 | -0.4463 | 0.2753 | 1.6595 | 0.1889 | 2.8966 | -0.0015 | 0.174 | 0.1149 | -0.0305 | 0.0296 | -0.0808 | -0.0441 | 0.0841 | -0.0207 | 0.125 | 0.0214 | -0.0023 | 0.1487 | -0.0012 | 0.137 | -2.6028 | -22.7982 | 43.6033 | 35 | 1.651 | -0.0663 | 0.1131 | 2.3016 | -1.6598 | 4.9656 | -0.0678 | -0.0523 | 0.0087 | 0.1978 | -0.0811 | 0.0726 | -0.6583 | -0.0221 | 0.1036 | 0.1611 | 0.0317 | -0.0303 | 0.1457 | -0.0151 | 0.1435 | -14.8415 | -17.9425 | 39.5132 |
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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 16 through 35 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 36 through 63 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 64 through 149 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 150 through 193 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 194 through 261 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 262 through 284 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 285 through 319 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 15 through 35 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 36 through 63 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 64 through 84 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 85 through 107 )12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 108 through 125 )13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 126 through 149 )14 | X-RAY DIFFRACTION | 14 | chain 'B' and (resid 150 through 173 )15 | X-RAY DIFFRACTION | 15 | chain 'B' and (resid 174 through 193 )16 | X-RAY DIFFRACTION | 16 | chain 'B' | | | | | | | | | | | | | | | |
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