ソフトウェア | 名称 | バージョン | 分類 |
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ADSC | Quantumデータ収集 | PHENIX | | モデル構築 | PHENIX | (phenix.refine: 1.8.2_1309)精密化 | 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: PDB ENTRY 4ONJ 解像度: 2.502→32.876 Å / SU ML: 0.31 / σ(F): 1.36 / 位相誤差: 24.64 / 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 | 0.2303 | 1524 | 5.08 % | RANDOM |
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Rwork | 0.1849 | - | - | - |
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obs | 0.1872 | 30026 | 99.9 % | - |
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all | - | 31550 | - | - |
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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: 2.502→32.876 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5134 | 0 | 54 | 113 | 5301 |
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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_d0.015 | 5328 | X-RAY DIFFRACTION | f_angle_d1.41 | 7241 | X-RAY DIFFRACTION | f_dihedral_angle_d15.556 | 1981 | X-RAY DIFFRACTION | f_chiral_restr0.096 | 786 | X-RAY DIFFRACTION | f_plane_restr0.011 | 931 | | | | | |
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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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2.502-2.5825 | 0.2668 | 136 | 0.2418 | 2576 | X-RAY DIFFRACTION | 99 | 2.5825-2.6748 | 0.3372 | 129 | 0.2379 | 2605 | X-RAY DIFFRACTION | 100 | 2.6748-2.7818 | 0.3145 | 144 | 0.2381 | 2546 | X-RAY DIFFRACTION | 100 | 2.7818-2.9083 | 0.3063 | 135 | 0.2348 | 2577 | X-RAY DIFFRACTION | 100 | 2.9083-3.0616 | 0.2559 | 133 | 0.2375 | 2609 | X-RAY DIFFRACTION | 100 | 3.0616-3.2532 | 0.2643 | 139 | 0.2129 | 2558 | X-RAY DIFFRACTION | 100 | 3.2532-3.5042 | 0.2315 | 148 | 0.2035 | 2574 | X-RAY DIFFRACTION | 100 | 3.5042-3.8563 | 0.2859 | 139 | 0.1801 | 2616 | X-RAY DIFFRACTION | 100 | 3.8563-4.4132 | 0.1804 | 153 | 0.1508 | 2579 | X-RAY DIFFRACTION | 100 | 4.4132-5.5558 | 0.1755 | 140 | 0.1522 | 2601 | X-RAY DIFFRACTION | 100 | 5.5558-32.8788 | 0.2223 | 128 | 0.1753 | 2661 | X-RAY DIFFRACTION | 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 | 3.6755 | -0.6877 | 1.1953 | 1.3323 | -0.63 | 2.1031 | -0.114 | -1.0112 | 0.0705 | 0.5049 | -0.0367 | 0.0924 | -0.0975 | -0.4866 | 0.1597 | 0.6896 | -0.0298 | 0.1175 | 0.6505 | -0.0286 | 0.4087 | -27.7962 | 39.7805 | 5.89 | 2 | 2.7214 | 0.1348 | 1.5308 | 1.8499 | 0.2972 | 0.943 | 0.0004 | -0.5324 | 0.3779 | 0.1055 | -0.209 | 0.1815 | -0.0262 | -0.3496 | 0.1756 | 0.5398 | 0.0016 | 0.1632 | 0.3779 | -0.0819 | 0.4691 | -36.9487 | 44.0434 | -12.2801 | 3 | 5.2426 | 1.5494 | -1.7418 | 3.2165 | 0.6838 | 5.1319 | 0.183 | -0.189 | -0.0872 | -0.0261 | -0.2468 | 0.3509 | 0.2658 | -0.7222 | 0.0414 | 0.3721 | -0.0034 | 0.0811 | 0.3515 | -0.0367 | 0.3917 | -49.5382 | 31.7713 | -21.274 | 4 | 2.9976 | 0.5566 | 0.8684 | 0.8455 | 0.1213 | 2.2573 | 0.0179 | 0.0525 | 0.0126 | 0.1166 | -0.0349 | -0.3136 | 0.0167 | 0.226 | -0.0027 | 0.3792 | -0.0278 | 0.0449 | 0.2618 | 0.0018 | 0.4936 | -16.5611 | 38.6799 | -11.7718 | 5 | 4.959 | 1.1623 | -0.8087 | 4.569 | -0.6916 | 3.2864 | -0.1034 | -0.608 | -0.6225 | 0.8131 | -0.0533 | -0.4835 | 0.1943 | 0.3514 | 0.0938 | 0.7056 | 0.0007 | -0.1065 | 0.5251 | 0.1253 | 0.5834 | -7.6491 | 33.1026 | 2.6524 | 6 | 1.2496 | -1.0553 | 0.3466 | 1.318 | -0.3725 | 2.1651 | 0.7828 | 0.7532 | -0.3387 | -1.0156 | -0.1723 | 0.4541 | -0.0599 | 0.0535 | -0.1411 | 1.3958 | 0.4847 | -0.2687 | 1.0682 | -0.3272 | 0.6954 | -30.5902 | 72.7885 | -20.0495 | 7 | 2.3751 | -0.5138 | -1.1591 | 1.5557 | 0.1085 | 2.0745 | 0.7271 | 0.7386 | -0.0929 | -0.9065 | -0.2407 | 0.4708 | 0.4539 | -0.5171 | 0.2985 | 1.089 | 0.2203 | -0.308 | 0.6181 | -0.1366 | 0.5194 | -35.9517 | 75.0405 | -7.2639 | 8 | 6.0074 | -1.8905 | 0.7675 | 4.8072 | 0.9987 | 3.868 | 0.2112 | 0.506 | 0.0524 | -0.1543 | 0.088 | 0.9259 | -0.2535 | -1.2216 | -0.2187 | 0.5234 | 0.034 | -0.1737 | 0.7236 | 0.1481 | 0.6715 | -53.8626 | 81.3185 | 10.0834 | 9 | 1.8357 | -0.9106 | -0.1267 | 2.0607 | 1.3062 | 2.8453 | 0.4033 | 0.3127 | 0.0297 | -0.7099 | -0.1965 | -0.2953 | -0.1582 | 0.3869 | -0.1312 | 0.6984 | 0.1578 | -0.0024 | 0.4266 | -0.0117 | 0.4585 | -18.5048 | 79.2123 | -2.853 |
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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 258 through 335 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 336 through 382 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 383 through 429 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 430 through 544 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 545 through 604 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 258 through 289 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 290 through 382 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 383 through 429 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 430 through 603 ) | | | | | | | | |
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