ソフトウェア | 名称 | バージョン | 分類 |
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XDS | | データ削減 | XSCALE | | データスケーリング | PHENIX | 1.20-4487 | 精密化 | PDB_EXTRACT | 3.27 | データ抽出 | PHASER | | 位相決定 |
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精密化 | 構造決定の手法: 分子置換 開始モデル: AlphaFold2 解像度: 2.1→32.83 Å / SU ML: 0.26 / 交差検証法: THROUGHOUT / σ(F): 1.35 / 位相誤差: 26.62 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2434 | 2115 | 9.44 % |
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Rwork | 0.206 | 20279 | - |
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obs | 0.2093 | 22394 | 99.88 % |
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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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原子変位パラメータ | Biso max: 154.94 Å2 / Biso mean: 75.0959 Å2 / Biso min: 35.54 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.1→32.83 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2089 | 0 | 54 | 62 | 2205 |
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Biso mean | - | - | 56.68 | 62.49 | - |
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残基数 | - | - | - | - | 286 |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 15 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.1-2.15 | 0.3204 | 158 | 0.2792 | 1311 | 1469 | 100 | 2.15-2.2 | 0.2817 | 166 | 0.2664 | 1292 | 1458 | 100 | 2.2-2.26 | 0.2625 | 137 | 0.2495 | 1336 | 1473 | 100 | 2.26-2.33 | 0.2895 | 150 | 0.234 | 1332 | 1482 | 100 | 2.33-2.4 | 0.2811 | 125 | 0.2215 | 1321 | 1446 | 100 | 2.4-2.49 | 0.2672 | 162 | 0.2209 | 1310 | 1472 | 100 | 2.49-2.59 | 0.2861 | 135 | 0.2169 | 1358 | 1493 | 100 | 2.59-2.71 | 0.2956 | 127 | 0.2434 | 1372 | 1499 | 100 | 2.71-2.85 | 0.2898 | 137 | 0.2584 | 1326 | 1463 | 100 | 2.85-3.03 | 0.2853 | 125 | 0.231 | 1368 | 1493 | 100 | 3.03-3.26 | 0.2813 | 136 | 0.2278 | 1354 | 1490 | 100 | 3.26-3.59 | 0.2354 | 148 | 0.2206 | 1354 | 1502 | 100 | 3.59-4.11 | 0.2516 | 126 | 0.1807 | 1399 | 1525 | 100 | 4.11-5.17 | 0.2016 | 142 | 0.1736 | 1370 | 1512 | 100 | 5.17-32.83 | 0.2072 | 141 | 0.1907 | 1476 | 1617 | 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 | 1.3076 | -0.8027 | -0.588 | 2.2521 | 0.2871 | 2.5806 | -0.3023 | 1.3118 | -0.4038 | -0.3824 | -0.2277 | -0.2108 | 1.0451 | -0.2059 | -0.4195 | 0.7343 | 0.0055 | 0.0716 | 1.2972 | -0.5271 | 0.4671 | 20.2881 | 16.1992 | -21.6373 | 2 | 1.5661 | -1.39 | -0.8689 | 2.4358 | 0.3327 | 0.6495 | -0.1077 | 1.8474 | -0.7313 | -1.0337 | -0.2462 | 0.4389 | 0.868 | -0.4446 | 0.4269 | 0.8793 | -0.0872 | 0.0454 | 1.4214 | -0.5465 | 0.7969 | 14.002 | 13.4411 | -20.3411 | 3 | 3.5062 | -0.5506 | -0.4049 | 3.476 | 0.1748 | 3.8808 | -0.1975 | 0.991 | -0.3456 | 0.0334 | -0.0842 | 0.0886 | 0.4845 | -0.2137 | 0.2703 | 0.2967 | -0.0627 | 0.0745 | 0.6358 | -0.1041 | 0.4231 | 16.0294 | 24.4387 | -9.2184 | 4 | 2.3685 | 0.0874 | 0.1547 | 2.0347 | 0.1393 | 4.5781 | -0.2986 | 1.0476 | 0.2577 | 0.014 | -0.0861 | -0.348 | 0.2499 | 0.1142 | 0.3027 | 0.218 | -0.0283 | 0.0679 | 0.629 | 0.0092 | 0.4285 | 21.1325 | 29.112 | -8.6835 | 5 | 2.6469 | 3.1942 | 1.0731 | 4.0007 | 1.3377 | 0.4429 | -0.5018 | 1.4123 | 1.52 | -0.5386 | -0.0484 | 0.4318 | 0.0272 | 1.0295 | 0.2964 | 0.5309 | -0.031 | 0.0258 | 1.6871 | 0.4165 | 0.9409 | 4.8405 | 39.7452 | -30.534 | 6 | 4.1352 | 0.0435 | 2.9315 | 1.4522 | -0.568 | 3.2227 | 0.0414 | 1.667 | 0.71 | -0.3161 | -0.3686 | -0.3049 | 0.0767 | 0.4515 | -0.1607 | 0.4246 | 0.0791 | 0.1272 | 1.3708 | 0.1331 | 0.5288 | 25.4156 | 28.6401 | -21.7538 | 7 | 3.5961 | 0.3486 | 0.4774 | 1.2656 | -0.7011 | 0.5574 | 0.0339 | 2.2028 | 2.2612 | -0.4563 | -0.4228 | -0.5883 | -0.303 | 0.3264 | 0.9517 | 0.4254 | -0.0261 | -0.0083 | 1.7783 | 0.7882 | 1.3593 | 20.7338 | 43.309 | -28.9422 | 8 | 2.5088 | 0.6374 | 2.5647 | 1.6901 | 1.5016 | 3.1442 | -0.5558 | 1.6059 | 1.1072 | -0.6179 | -0.1073 | 0.1594 | -0.5802 | 0.2206 | 0.0158 | 0.5715 | -0.1404 | 0.0059 | 1.7153 | 0.6176 | 0.9016 | 17.5257 | 43.4674 | -30.5953 | 9 | 2.9321 | -1.2684 | 1.6288 | 0.8435 | -0.668 | 0.9285 | 0.2403 | 1.9259 | 0.6644 | -0.8592 | -0.4683 | -0.5101 | -0.0255 | -0.19 | 0.1264 | 0.726 | 0.1114 | 0.0881 | 2.2008 | 0.364 | 0.6416 | 21.9631 | 32.4446 | -30.7306 |
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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 19 through 43 )A19 - 43 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 44 through 63 )A44 - 63 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 64 through 144 )A64 - 144 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 145 through 191 )A145 - 191 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 192 through 215 )A192 - 215 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 216 through 256 )A216 - 256 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 257 through 271 )A257 - 271 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 272 through 299 )A272 - 299 | 9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 300 through 327 )A300 - 327 | | | | | | | | | | | | | | | | | | |
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