ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データスケーリング | PHENIX | 1.9_1692精密化 | PDB_EXTRACT | 3.24 | データ抽出 | HKL-2000 | | データ削減 | PHASER | | 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: 1.7→31.963 Å / SU ML: 0.22 / 交差検証法: THROUGHOUT / σ(F): 1.36 / 位相誤差: 22.67 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.232 | 2217 | 9.96 % |
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Rwork | 0.1862 | 20051 | - |
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obs | 0.1906 | 22268 | 96.02 % |
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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: 132.12 Å2 / Biso mean: 48.1525 Å2 / Biso min: 22.27 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.7→31.963 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1298 | 0 | 0 | 168 | 1466 |
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Biso mean | - | - | - | 53.92 | - |
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残基数 | - | - | - | - | 160 |
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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_d0.007 | 1329 | X-RAY DIFFRACTION | f_angle_d1.032 | 1790 | X-RAY DIFFRACTION | f_chiral_restr0.047 | 185 | X-RAY DIFFRACTION | f_plane_restr0.005 | 234 | X-RAY DIFFRACTION | f_dihedral_angle_d13.935 | 495 | | | | | |
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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: 16 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.7005-1.7375 | 0.3254 | 133 | 0.2584 | 1229 | 1362 | 97 | 1.7375-1.7779 | 0.3297 | 142 | 0.2612 | 1223 | 1365 | 96 | 1.7779-1.8223 | 0.2799 | 121 | 0.2464 | 1274 | 1395 | 100 | 1.8223-1.8716 | 0.2585 | 137 | 0.2246 | 1223 | 1360 | 97 | 1.8716-1.9267 | 0.2918 | 153 | 0.2583 | 1203 | 1356 | 96 | 1.9267-1.9888 | 0.2663 | 159 | 0.2221 | 1215 | 1374 | 97 | 1.9888-2.0599 | 0.27 | 163 | 0.2113 | 1227 | 1390 | 97 | 2.0599-2.1424 | 0.2455 | 139 | 0.2159 | 1214 | 1353 | 95 | 2.1424-2.2399 | 0.2476 | 122 | 0.1988 | 1217 | 1339 | 94 | 2.2399-2.3579 | 0.2483 | 125 | 0.2034 | 1172 | 1297 | 90 | 2.3579-2.5056 | 0.2566 | 128 | 0.2029 | 1256 | 1384 | 96 | 2.5056-2.699 | 0.2758 | 132 | 0.2058 | 1279 | 1411 | 97 | 2.699-2.9704 | 0.2475 | 127 | 0.1969 | 1289 | 1416 | 97 | 2.9704-3.3998 | 0.2088 | 152 | 0.1786 | 1293 | 1445 | 98 | 3.3998-4.2817 | 0.1793 | 125 | 0.1484 | 1298 | 1423 | 93 | 4.2817-31.9687 | 0.2221 | 159 | 0.1711 | 1439 | 1598 | 97 |
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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 | 6.8369 | 0.3014 | -1.1818 | 2.7754 | -1.4821 | 6.1839 | -0.3165 | -0.0092 | -0.4972 | 0.1873 | 0.2515 | 0.1258 | 0.3222 | 0.0093 | 0.0973 | 0.283 | -0.0437 | 0.0213 | 0.2269 | 0.053 | 0.2759 | -17.2718 | -28.8952 | -8.2083 | 2 | 5.4003 | 2.0522 | -2.7576 | 4.5977 | 1.4028 | 4.4439 | -0.5017 | 1.3264 | -1.234 | -1.2464 | 0.4601 | -1.5572 | 0.9099 | 1.648 | 0.131 | 0.618 | 0.1326 | 0.1484 | 0.7544 | -0.0119 | 0.5998 | -1.5603 | -21.8584 | -12.8214 | 3 | 8.7035 | 3.9883 | 0.7229 | 2.1678 | 0.7305 | 8.1148 | -0.0519 | 0.4419 | -0.4865 | -0.0509 | 0.1027 | -0.1345 | 0.9302 | -0.1384 | 0.0202 | 0.4055 | -0.0189 | -0.0529 | 0.2451 | 0.0477 | 0.3076 | -16.5301 | -23.5001 | -18.0209 | 4 | 3.2963 | 2.1588 | -1.4491 | 7.7673 | -6.2804 | 7.9588 | -0.1219 | 0.3099 | -0.0845 | -0.49 | -0.1264 | -0.1367 | 0.2055 | 0.2316 | 0.3362 | 0.2563 | 0.0138 | -0.0184 | 0.271 | 0.0367 | 0.2554 | -11.1123 | -18.2564 | -18.8208 | 5 | 6.9455 | 7.3718 | 6.3262 | 8.1211 | 6.5226 | 5.7563 | -0.2951 | -1.379 | 1.623 | 0.5152 | -0.6752 | 0.96 | -0.0222 | -1.0031 | 0.881 | 0.4388 | 0.0974 | 0.0378 | 0.5657 | -0.0316 | 0.4256 | -8.6764 | -11.706 | 5.3601 | 6 | 5.01 | 0.103 | 1.8962 | 5.2407 | 1.7129 | 7.6088 | -0.1037 | 0.2889 | 0.0877 | 0.0159 | 0.305 | -0.1755 | 0 | 0.3337 | -0.1683 | 0.268 | -0.0192 | -0.0318 | 0.2297 | 0.0822 | 0.2518 | 1.1 | -10.7722 | -1.711 | 7 | 6.6144 | 6.9632 | 1.4161 | 8.9146 | 1.6345 | 1.0284 | 0.246 | -0.5372 | -0.3612 | 0.3002 | -0.3531 | -0.2286 | 0.0097 | -0.1203 | 0.1046 | 0.3931 | -0.0113 | -0.0224 | 0.2941 | 0.1343 | 0.2799 | -6.1907 | -16.6339 | 0.5544 | 8 | 4.3265 | 2.766 | 4.6399 | 7.6075 | 0.5238 | 5.9792 | 0.0345 | 3.2652 | -0.3063 | -0.5957 | 0.13 | 0.5754 | -0.718 | 1.9213 | 0.0332 | 0.7416 | 0.1103 | -0.0619 | 1.504 | 0.1842 | 0.7929 | -0.1609 | -13.0075 | -18.221 |
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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 11 through 34 )A11 - 34 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 35 through 45 )A35 - 45 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 46 through 63 )A46 - 63 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 64 through 86 )A64 - 86 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 87 through 100 )A87 - 100 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 101 through 132 )A101 - 132 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 133 through 157 )A133 - 157 | 8 | X-RAY DIFFRACTION | 8 | chain 'P' and (resid 1 through 10 )P1 - 10 | | | | | | | | | | | | | | | | |
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