ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.19.2_4158精密化 | MxCuBE | 3 | データ収集 | XDS | | データ削減 | XDS | | データスケーリング | Coot | 0.9.4モデル構築 | PHASER | 1.19.2_4158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: 7NCZ 解像度: 1.54→40.32 Å / SU ML: 0.2054 / 交差検証法: FREE R-VALUE / σ(F): 1.33 / 位相誤差: 24.1641 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 |
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Rfree | 0.195 | 1720 | 5.01 % |
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Rwork | 0.1707 | 32619 | - |
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obs | 0.1719 | 34339 | 99.39 % |
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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 mean: 35.41 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.54→40.32 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1742 | 0 | 25 | 117 | 1884 |
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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_d0.0085 | 1850 | X-RAY DIFFRACTION | f_angle_d0.9791 | 2535 | X-RAY DIFFRACTION | f_chiral_restr0.0612 | 305 | X-RAY DIFFRACTION | f_plane_restr0.007 | 328 | X-RAY DIFFRACTION | f_dihedral_angle_d13.4369 | 641 | | | | | |
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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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1.54-1.59 | 0.402 | 133 | 0.3822 | 2515 | X-RAY DIFFRACTION | 93.8 | 1.59-1.64 | 0.3361 | 142 | 0.2877 | 2690 | X-RAY DIFFRACTION | 99.82 | 1.64-1.7 | 0.2971 | 142 | 0.2617 | 2694 | X-RAY DIFFRACTION | 99.79 | 1.7-1.77 | 0.2706 | 142 | 0.2273 | 2692 | X-RAY DIFFRACTION | 99.82 | 1.77-1.85 | 0.2565 | 143 | 0.2164 | 2709 | X-RAY DIFFRACTION | 99.79 | 1.85-1.95 | 0.2213 | 142 | 0.1817 | 2699 | X-RAY DIFFRACTION | 99.96 | 1.95-2.07 | 0.2262 | 143 | 0.171 | 2708 | X-RAY DIFFRACTION | 99.86 | 2.07-2.23 | 0.1988 | 142 | 0.1681 | 2698 | X-RAY DIFFRACTION | 99.89 | 2.23-2.45 | 0.1876 | 145 | 0.1645 | 2745 | X-RAY DIFFRACTION | 99.9 | 2.45-2.81 | 0.2007 | 144 | 0.1708 | 2740 | X-RAY DIFFRACTION | 99.97 | 2.81-3.53 | 0.2047 | 148 | 0.1737 | 2810 | X-RAY DIFFRACTION | 100 | 3.54-40.32 | 0.1482 | 154 | 0.1419 | 2919 | X-RAY DIFFRACTION | 99.93 |
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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 | 6.93027630185 | -0.178439496536 | 0.882934704302 | 4.87570737349 | -1.60886933627 | 4.55645792216 | -0.0978616282476 | 0.0592263383519 | 0.00683225234915 | -0.32615729857 | 0.0678109691653 | -0.246372081496 | 0.275137440297 | 0.204738640421 | 0.00965555467796 | 0.218688518947 | 0.0244987573749 | 0.0241587644827 | 0.182266344591 | -0.0281525214333 | 0.179912048097 | 4.18617949814 | 12.8395903615 | 5.15838915311 | 2 | 1.39811720363 | 0.209636254717 | 0.349814202649 | 3.05026808919 | 0.400002833052 | 2.8272761255 | -0.0254597600641 | -0.167450288633 | 0.0291754284559 | 0.387113583864 | 0.073128445747 | -0.137357775725 | -0.00920161531803 | 0.0100197752239 | -0.0286386114737 | 0.218683268084 | 0.0175372476656 | -0.024865075307 | 0.22343732627 | -0.004750029466 | 0.221721758798 | 1.81049754478 | 22.4317178529 | 21.1338012194 | 3 | 1.61790372233 | 0.717526723386 | -1.79058605155 | 2.79822711281 | 0.796348407073 | 3.0171529042 | -0.169304272355 | 0.0254547979102 | 0.477259084472 | 0.128575649115 | 0.0762059070355 | -0.0151250079435 | -0.355289981156 | -0.175697945678 | 0.0789133652182 | 0.312409944645 | -0.0146531419079 | -0.113087334703 | 0.172956530858 | -0.00958740184402 | 0.389732468133 | -1.7115394334 | 19.2660676264 | 15.3667693782 |
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精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION / Auth asym-ID: A ID | Refine TLS-ID | Selection details | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | 1 | chain 'A' and (resid 0 through 63 )A0 - 63 | 1 - 42 | 2 | 2 | chain 'A' and (resid 64 through 232 )A64 - 232 | 43 - 211 | 3 | 3 | chain 'A' and (resid 233 through 247 )A - C | 233 - 306 | 212 | | | | | |
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