ソフトウェア | 名称 | バージョン | 分類 |
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SBC-Collect | | データ収集 | SHELXD | | 位相決定 | MLPHARE | | 位相決定 | 直接法 | | モデル構築 | ARP | | モデル構築 | WARP | | モデル構築 | HKL-3000 | | 位相決定 | PHENIX | (phenix.refine: 1.8.1_1168)精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | 直接法 | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.2→22.752 Å / SU ML: 0.09 / σ(F): 1.97 / 位相誤差: 15.04 / 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 | 0.1627 | 5288 | 5.02 % | random |
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Rwork | 0.1481 | - | - | - |
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obs | 0.1489 | 105323 | 93.72 % | - |
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all | - | 105323 | - | - |
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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: 1.2→22.752 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2794 | 0 | 3 | 572 | 3369 |
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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_d0.006 | 2914 | X-RAY DIFFRACTION | f_angle_d1.122 | 3974 | X-RAY DIFFRACTION | f_dihedral_angle_d12.278 | 1083 | X-RAY DIFFRACTION | f_chiral_restr0.073 | 458 | X-RAY DIFFRACTION | f_plane_restr0.005 | 521 | | | | | |
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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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1.2001-1.2138 | 0.1978 | 159 | 0.2043 | 2879 | X-RAY DIFFRACTION | 81 | 1.2138-1.2281 | 0.1834 | 153 | 0.1971 | 3227 | X-RAY DIFFRACTION | 89 | 1.2281-1.243 | 0.203 | 162 | 0.1845 | 3201 | X-RAY DIFFRACTION | 91 | 1.243-1.2588 | 0.2259 | 186 | 0.1838 | 3304 | X-RAY DIFFRACTION | 92 | 1.2588-1.2753 | 0.195 | 184 | 0.1807 | 3198 | X-RAY DIFFRACTION | 92 | 1.2753-1.2928 | 0.1988 | 157 | 0.1786 | 3332 | X-RAY DIFFRACTION | 93 | 1.2928-1.3113 | 0.1836 | 177 | 0.1666 | 3283 | X-RAY DIFFRACTION | 92 | 1.3113-1.3308 | 0.1942 | 182 | 0.1613 | 3311 | X-RAY DIFFRACTION | 93 | 1.3308-1.3516 | 0.1561 | 158 | 0.1555 | 3293 | X-RAY DIFFRACTION | 92 | 1.3516-1.3738 | 0.1735 | 159 | 0.1534 | 3326 | X-RAY DIFFRACTION | 94 | 1.3738-1.3975 | 0.1564 | 161 | 0.1484 | 3342 | X-RAY DIFFRACTION | 93 | 1.3975-1.4229 | 0.1571 | 200 | 0.145 | 3306 | X-RAY DIFFRACTION | 94 | 1.4229-1.4502 | 0.1579 | 170 | 0.1466 | 3331 | X-RAY DIFFRACTION | 93 | 1.4502-1.4798 | 0.1653 | 171 | 0.1407 | 3351 | X-RAY DIFFRACTION | 94 | 1.4798-1.512 | 0.146 | 193 | 0.1417 | 3315 | X-RAY DIFFRACTION | 95 | 1.512-1.5472 | 0.1447 | 177 | 0.1366 | 3354 | X-RAY DIFFRACTION | 94 | 1.5472-1.5859 | 0.1684 | 176 | 0.1297 | 3396 | X-RAY DIFFRACTION | 94 | 1.5859-1.6287 | 0.1519 | 165 | 0.1318 | 3412 | X-RAY DIFFRACTION | 95 | 1.6287-1.6766 | 0.1531 | 192 | 0.1334 | 3345 | X-RAY DIFFRACTION | 95 | 1.6766-1.7307 | 0.1472 | 172 | 0.1374 | 3436 | X-RAY DIFFRACTION | 96 | 1.7307-1.7926 | 0.1574 | 183 | 0.1399 | 3403 | X-RAY DIFFRACTION | 96 | 1.7926-1.8643 | 0.1692 | 196 | 0.1451 | 3367 | X-RAY DIFFRACTION | 96 | 1.8643-1.9491 | 0.1651 | 197 | 0.1481 | 3430 | X-RAY DIFFRACTION | 96 | 1.9491-2.0518 | 0.165 | 189 | 0.1444 | 3414 | X-RAY DIFFRACTION | 97 | 2.0518-2.1803 | 0.166 | 183 | 0.1363 | 3449 | X-RAY DIFFRACTION | 96 | 2.1803-2.3484 | 0.1435 | 175 | 0.1398 | 3479 | X-RAY DIFFRACTION | 97 | 2.3484-2.5845 | 0.1768 | 198 | 0.1514 | 3418 | X-RAY DIFFRACTION | 97 | 2.5845-2.9578 | 0.186 | 174 | 0.1552 | 3478 | X-RAY DIFFRACTION | 97 | 2.9578-3.7238 | 0.1527 | 174 | 0.1441 | 3467 | X-RAY DIFFRACTION | 97 | 3.7238-22.7562 | 0.1464 | 165 | 0.1541 | 3188 | X-RAY DIFFRACTION | 90 |
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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 | 1.3934 | -0.7163 | 0.8384 | 1.2162 | -0.534 | 1.3898 | 0.0004 | 0.3703 | 0.1868 | -0.2531 | 0.0141 | 0.1006 | -0.1622 | -0.0733 | -0.0317 | 0.1849 | -0.0032 | -0.0373 | 0.1621 | 0.0404 | 0.1295 | -9.2505 | 28.7019 | 26.3565 | 2 | 1.0707 | 0.3108 | -0.0869 | 1.9311 | -0.3264 | 1.462 | -0.001 | 0.131 | 0.1059 | -0.1858 | 0.0432 | 0.1239 | -0.1273 | -0.0375 | -0.0512 | 0.1011 | 0.0042 | -0.0197 | 0.0926 | 0.0053 | 0.1092 | -5.8857 | 26.3007 | 32.3795 | 3 | 1.447 | -0.1826 | 0.2793 | 1.5954 | -0.6363 | 2.1966 | 0.0259 | 0.2555 | -0.1269 | -0.2667 | 0.0175 | 0.0658 | 0.1582 | -0.0087 | -0.0432 | 0.1342 | -0.0073 | -0.0052 | 0.1115 | -0.0245 | 0.0898 | -0.4358 | 15.787 | 28.9373 | 4 | 2.0866 | -0.484 | 1.1507 | 1.1882 | -1.4623 | 2.7987 | 0.0436 | 0.0661 | -0.0675 | -0.0777 | -0.0344 | -0.0585 | 0.1214 | 0.1408 | -0.035 | 0.0601 | 0.0055 | 0.0102 | 0.0553 | -0.015 | 0.076 | 12.4163 | 16.0015 | 43.3414 | 5 | 2.1245 | 0.0282 | 0.1099 | 0.8479 | -0.113 | 1.0025 | -0.0291 | -0.138 | -0.2486 | 0.0285 | 0.0279 | -0.0253 | 0.0601 | 0.0711 | -0.0271 | 0.0896 | 0.0097 | 0.0051 | 0.082 | 0.0179 | 0.1103 | 7.7902 | 5.1497 | 52.2519 | 6 | 1.5687 | 0.0011 | 0.1459 | 1.1883 | -0.5949 | 1.3256 | -0.027 | -0.451 | -0.1375 | 0.2808 | 0.0983 | 0.161 | -0.038 | -0.0924 | -0.0381 | 0.1328 | 0.0175 | 0.025 | 0.1809 | 0.0253 | 0.0973 | 0.0523 | 12.2933 | 59.8393 | 7 | 0.8748 | -0.0651 | 0.0782 | 0.8547 | -0.1197 | 0.9078 | -0.0078 | 0.0654 | 0.1595 | -0.0623 | -0.0166 | -0.0206 | -0.0664 | 0.0449 | 0.0201 | 0.0937 | -0.0121 | 0.0036 | 0.0685 | 0.0046 | 0.1049 | 4.4441 | 31.6379 | 37.5591 | 8 | 2.2867 | -0.4151 | -0.2909 | 2.5441 | -0.8069 | 2.3724 | 0.0064 | 0.0808 | 0.1604 | -0.1288 | 0.0327 | -0.2423 | -0.0882 | 0.1626 | -0.0457 | 0.1174 | -0.0131 | 0.0179 | 0.1479 | -0.0039 | 0.1329 | 15.3607 | 25.5617 | 35.566 | 9 | 4.3233 | -0.6313 | -0.0216 | 3.763 | -0.5687 | 3.2794 | -0.0178 | -0.5291 | 0.226 | 0.5515 | 0.0796 | -0.1576 | -0.2542 | 0.0951 | -0.0818 | 0.1839 | -0.013 | -0.0181 | 0.1495 | -0.055 | 0.1433 | 10.419 | 26.0897 | 58.3677 |
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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 42 through 63 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 64 through 112 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 113 through 155 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 156 through 185 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 186 through 236 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 237 through 297 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 298 through 372 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 373 through 393 )9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 394 through 413 ) | | | | | | | | |
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