ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | PHENIX | 1.8.3_1479精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | BOS | | データ収集 | | 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 開始モデル: 3QLK 解像度: 2→43.585 Å / Occupancy max: 1 / Occupancy min: 0 / FOM work R set: 0.9009 / SU ML: 0.17 / 交差検証法: Free R / σ(F): 1.35 / 位相誤差: 17.86 / 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 | 0.1759 | 1999 | 3.22 % | Random |
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Rwork | 0.1477 | - | - | - |
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obs | 0.1487 | 62141 | 99.15 % | - |
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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: 218.16 Å2 / Biso mean: 38.9174 Å2 / Biso min: 0 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→43.585 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6792 | 0 | 0 | 569 | 7361 |
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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_d0.009 | 6922 | X-RAY DIFFRACTION | f_angle_d1.159 | 9392 | X-RAY DIFFRACTION | f_chiral_restr0.047 | 1074 | X-RAY DIFFRACTION | f_plane_restr0.006 | 1234 | X-RAY DIFFRACTION | f_dihedral_angle_d13.755 | 2574 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 14 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.9977-2.0477 | 0.2729 | 138 | 0.2029 | 4124 | 4262 | 96 | 2.0477-2.103 | 0.2373 | 141 | 0.181 | 4271 | 4412 | 99 | 2.103-2.1649 | 0.236 | 142 | 0.1608 | 4280 | 4422 | 99 | 2.1649-2.2348 | 0.2376 | 141 | 0.1567 | 4251 | 4392 | 99 | 2.2348-2.3147 | 0.1602 | 143 | 0.1506 | 4279 | 4422 | 99 | 2.3147-2.4073 | 0.2061 | 141 | 0.1461 | 4286 | 4427 | 99 | 2.4073-2.5169 | 0.1781 | 144 | 0.1454 | 4322 | 4466 | 99 | 2.5169-2.6496 | 0.1788 | 143 | 0.1462 | 4297 | 4440 | 100 | 2.6496-2.8156 | 0.1949 | 143 | 0.1466 | 4276 | 4419 | 100 | 2.8156-3.0329 | 0.1905 | 144 | 0.1504 | 4339 | 4483 | 100 | 3.0329-3.338 | 0.185 | 144 | 0.149 | 4332 | 4476 | 100 | 3.338-3.8208 | 0.1435 | 144 | 0.1371 | 4332 | 4476 | 100 | 3.8208-4.8128 | 0.1429 | 144 | 0.1205 | 4341 | 4485 | 100 | 4.8128-43.595 | 0.1584 | 147 | 0.1638 | 4412 | 4559 | 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 | 1.8878 | -0.4535 | 0.2564 | 1.339 | 0.0316 | 1.2706 | -0.0634 | -0.108 | 0.0184 | 0.0595 | 0.0802 | 0.1688 | -0.0429 | -0.1432 | -0.018 | 0.2079 | 0.0182 | 0.0206 | 0.2022 | 0.0153 | 0.2283 | 8.3445 | 102.4257 | 49.7296 | 2 | 0.04 | 0.1038 | 0.0786 | 2.3354 | 2.3284 | 2.3131 | 0.0125 | 0.0181 | -0.058 | 0.2546 | -0.2132 | 0.4194 | 0.3058 | -0.5299 | 0.1851 | 0.3698 | -0.0405 | 0.0569 | 0.3233 | 0.0481 | 0.3213 | 4.36 | 75.9702 | 46.6286 | 3 | 1.3689 | -0.0292 | -0.3284 | 2.2022 | 0.4163 | 2.2914 | -0.0091 | 0.0281 | -0.3236 | 0.2254 | -0.0395 | 0.11 | 0.3722 | -0.0414 | -0.0076 | 0.2375 | 0.0115 | -0.0058 | 0.1937 | 0.0228 | 0.2418 | 17.3475 | 77.0919 | 49.7352 | 4 | 1.1071 | 0.722 | 0.5073 | 1.4602 | 0.8442 | 1.2135 | -0.1384 | 0.0889 | 0.045 | -0.1512 | 0.0609 | 0.2251 | -0.0531 | -0.088 | 0.0584 | 0.2359 | -0.0152 | -0.0057 | 0.2051 | 0.0295 | 0.2636 | 9.4234 | 77.6933 | 28.269 | 5 | 1.816 | 0.3379 | -0.0314 | 1.4281 | 0.3101 | 1.5856 | -0.0854 | 0.4267 | -0.2504 | -0.2036 | 0.1331 | -0.037 | 0.0995 | -0.004 | -0.0444 | 0.2637 | -0.0383 | 0.0161 | 0.2635 | -0.0797 | 0.2143 | 30.803 | 74.5597 | 5.1294 | 6 | 1.8225 | -0.1456 | -1.0187 | 1.1972 | -0.1611 | 0.9962 | 0.0178 | 0.2744 | 0.1691 | -0.1177 | 0.0693 | 0.0144 | -0.1702 | -0.1018 | -0.0993 | 0.2351 | -0.0298 | -0.0102 | 0.2219 | 0.0214 | 0.1877 | 30.3975 | 97.9882 | 12.9999 | 7 | 2.0878 | -0.4363 | -0.1752 | 1.1334 | 0.1744 | 1.5515 | 0.0323 | 0.2275 | 0.1042 | -0.1946 | 0.061 | 0.2015 | -0.1177 | -0.2995 | -0.1219 | 0.2913 | 0.0277 | -0.016 | 0.2812 | 0.0636 | 0.2687 | 10.5057 | 102.7573 | 19.078 |
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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 1 through 189 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 190 through 216 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 217 through 296 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 297 through 440 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 1 through 189 )B0 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 190 through 342 )B0 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 343 through 440 )B0 | | | | | | | | | | | | | | |
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