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 | SOLVE | | 位相決定 | PHENIX | (phenix.refine: 1.7_650)精密化 | MOSFLM | | データ削減 | SCALA | | データスケーリング | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2.6→46.379 Å / SU ML: 0.34 Isotropic thermal model: Isotropic with TLS refinement with eleven groups σ(F): 1 / 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 | 0.2373 | 1867 | 9.92 % | random |
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Rwork | 0.1633 | - | - | - |
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obs | 0.1706 | 18830 | 95.32 % | - |
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all | - | 23023 | - | - |
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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: 40.427 Å2 / ksol: 0.313 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- | -5.2866 Å2 | -0 Å2 | 0 Å2 |
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2- | - | -3.2448 Å2 | -0 Å2 |
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3- | - | - | 8.5313 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.6→46.379 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2419 | 0 | 29 | 14 | 2462 |
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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 | 2487 | X-RAY DIFFRACTION | f_angle_d1.141 | 3385 | X-RAY DIFFRACTION | f_dihedral_angle_d14.645 | 922 | X-RAY DIFFRACTION | f_chiral_restr0.07 | 404 | X-RAY DIFFRACTION | f_plane_restr0.004 | 435 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection obs | % reflection obs (%) |
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2.6-2.6705 | 0.3415 | 123 | 0.2491 | 1181 | 1181 | 85 | 2.6705-2.749 | 0.3643 | 134 | 0.2537 | 1203 | 1203 | 88 | 2.749-2.8377 | 0.3505 | 133 | 0.2336 | 1223 | 1223 | 90 | 2.8377-2.9392 | 0.3427 | 138 | 0.2158 | 1253 | 1253 | 91 | 2.9392-3.0568 | 0.2815 | 136 | 0.2125 | 1271 | 1271 | 94 | 3.0568-3.1959 | 0.3134 | 147 | 0.2061 | 1332 | 1332 | 97 | 3.1959-3.3643 | 0.324 | 151 | 0.1935 | 1360 | 1360 | 99 | 3.3643-3.5751 | 0.249 | 154 | 0.1838 | 1346 | 1346 | 98 | 3.5751-3.851 | 0.2044 | 157 | 0.15 | 1329 | 1329 | 99 | 3.851-4.2383 | 0.2244 | 141 | 0.1345 | 1376 | 1376 | 99 | 4.2383-4.851 | 0.1678 | 150 | 0.1095 | 1348 | 1348 | 100 | 4.851-6.1095 | 0.1969 | 147 | 0.1451 | 1378 | 1378 | 100 | 6.1095-46.3864 | 0.2029 | 156 | 0.1487 | 1363 | 1363 | 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 | 0.4376 | -0.1173 | 0.1835 | 0.2989 | 0.0534 | 0.3723 | -0.2409 | -0.0226 | 0.0966 | 0.375 | 0.0152 | -0.2567 | -0.4987 | 0.1391 | -0.0396 | 0.6371 | 0.0575 | -0.3866 | 0.2404 | -0.0387 | 0.6271 | 4.4315 | 4.7768 | -1.7166 | 2 | 0.2574 | 0.1223 | -0.4037 | 0.9652 | -0.9981 | 1.3724 | -0.6739 | 0.0922 | 1.0339 | -0.1421 | -0.2885 | -0.2168 | -0.8433 | 0.1541 | -0.3363 | 1.0642 | 0.1336 | -0.6223 | 0.6127 | -0.1859 | 1.0126 | 15.3378 | 1.2578 | 2.774 | 3 | 0.3878 | -0.1716 | 0.1849 | 1.2592 | -0.6157 | 0.3549 | -0.1435 | -0.3146 | 0.1726 | 0.7655 | 0.3376 | -0.1374 | -0.3441 | -0.083 | 0.0542 | 0.6524 | 0.1498 | -0.1345 | 0.4547 | 0.0115 | 0.337 | 5.8419 | -7.5469 | 0.4418 | 4 | 1.1826 | -0.1424 | 0.3951 | 1.3256 | 0.3443 | 0.3878 | -0.0761 | 0.1502 | 0.052 | 0.4865 | 0.1355 | -0.011 | 0.3279 | 0.097 | -0.0291 | 0.3654 | 0.0489 | -0.0838 | 0.2277 | 0.0166 | 0.2402 | 5.6162 | -10.2373 | -9.1494 | 5 | 0.0576 | 0.1788 | 0.0959 | 0.9841 | -0.3975 | 1.3251 | -0.2244 | -0.142 | 0.0535 | -0.0748 | -0.0012 | -0.3685 | 0.0384 | 0.1337 | 0.1099 | 0.4147 | -0.0609 | 0.0416 | 0.4572 | 0.0634 | 0.3691 | 4.4398 | -4.8005 | -16.0528 | 6 | 0.0472 | -0.2227 | 0.0754 | 1.0535 | -0.3535 | 0.3613 | -0.1019 | -0.0518 | 0.2332 | 0.0428 | -0.1802 | -0.7389 | -0.1497 | 0.2202 | -0.3389 | 0.8194 | -0.0155 | -0.4026 | -0.0133 | 0.1721 | 0.6451 | 3.3084 | 7.4044 | -13.46 | 7 | 0.3312 | -0.1326 | 0.3471 | 1.5603 | 0.4785 | 0.633 | 0.0613 | -0.4202 | -0.1868 | -0.1545 | -0.1649 | 1.0436 | 0.0081 | -0.4157 | 0.063 | 0.3522 | -0.0259 | 0.0556 | 0.6025 | 0.0397 | 0.6554 | -12.403 | -4.6901 | -12.2029 | 8 | 0.5 | -0.0394 | -0.4166 | 0.9815 | -0.1673 | 0.4134 | -0.7129 | 0.4377 | 0.3982 | -0.7006 | -0.2493 | 0.088 | -0.7716 | 0.1361 | -1.1284 | 0.5746 | 0.0381 | -0.6264 | 0.3561 | 0.1298 | 0.6366 | -12.1523 | 3.536 | -23.9418 | 9 | 1.3228 | -0.51 | -0.5542 | 1.2904 | -0.341 | 0.5104 | -0.4024 | -0.0795 | 0.4734 | -0.3468 | 0.0751 | 0.5228 | -0.575 | -0.5213 | -0.5398 | 0.4966 | 0.1734 | -0.2825 | 0.4976 | -0.0677 | 0.6915 | -13.2321 | 5.7334 | -18.2082 | 10 | 0.4177 | 0.0838 | -0.4826 | 0.9921 | 0.3668 | 1.5117 | -0.3794 | 0.4884 | 0.1639 | -0.1978 | 0.2387 | -0.5352 | -0.0032 | 0.2427 | 0.0568 | 0.4508 | -0.1126 | 0.0226 | 0.6621 | -0.0905 | 0.4001 | 15.431 | -13.4639 | -24.709 | 11 | 2.3849 | -1.1648 | -0.1854 | 2.991 | 0.1304 | 0.5958 | -0.1396 | 0.3501 | -0.5466 | 0.9078 | 0.1846 | 0.5487 | 0.439 | -0.1196 | 0.0286 | 0.5422 | -0.0496 | -0.0752 | 0.5183 | 0.0672 | 0.5026 | 49.9479 | -20.4309 | -13.0733 |
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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 (RESSEQ 2:32)2 | X-RAY DIFFRACTION | 2 | CHAIN A AND (RESSEQ 33:59)3 | X-RAY DIFFRACTION | 3 | CHAIN A AND (RESSEQ 60:94)4 | X-RAY DIFFRACTION | 4 | CHAIN A AND (RESSEQ 95:143)5 | X-RAY DIFFRACTION | 5 | CHAIN A AND (RESSEQ 144:160)6 | X-RAY DIFFRACTION | 6 | CHAIN A AND (RESSEQ 161:178)7 | X-RAY DIFFRACTION | 7 | CHAIN A AND (RESSEQ 179:214)8 | X-RAY DIFFRACTION | 8 | CHAIN A AND (RESSEQ 215:238)9 | X-RAY DIFFRACTION | 9 | CHAIN A AND (RESSEQ 239:271)10 | X-RAY DIFFRACTION | 10 | CHAIN A AND (RESSEQ 272:294)11 | X-RAY DIFFRACTION | 11 | CHAIN A AND (RESSEQ 295:315) | | | | | | | | | | |
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