ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.20.1_4487: ???)精密化 | HKL-3000 | | データ削減 | HKL-3000 | | 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 / 解像度: 1.95→21.62 Å / SU ML: 0.18 / 交差検証法: FREE R-VALUE / σ(F): 1.33 / 位相誤差: 26.04 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2288 | 1428 | 5 % |
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Rwork | 0.1982 | - | - |
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obs | 0.1998 | 28558 | 95.91 % |
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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: 1.95→21.62 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2490 | 0 | 48 | 147 | 2685 |
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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_d0.011 | | X-RAY DIFFRACTION | f_angle_d1.16 | | X-RAY DIFFRACTION | f_dihedral_angle_d14.139 | 925 | X-RAY DIFFRACTION | f_chiral_restr0.06 | 383 | X-RAY DIFFRACTION | f_plane_restr0.009 | 462 | | | | | |
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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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1.95-2.02 | 0.2891 | 119 | 0.2548 | 2375 | X-RAY DIFFRACTION | 86 | 2.02-2.1 | 0.2568 | 149 | 0.2308 | 2722 | X-RAY DIFFRACTION | 97 | 2.1-2.19 | 0.2538 | 139 | 0.2139 | 2772 | X-RAY DIFFRACTION | 100 | 2.19-2.31 | 0.2819 | 151 | 0.2142 | 2792 | X-RAY DIFFRACTION | 99 | 2.31-2.46 | 0.2891 | 152 | 0.2222 | 2743 | X-RAY DIFFRACTION | 98 | 2.46-2.64 | 0.2783 | 141 | 0.2288 | 2768 | X-RAY DIFFRACTION | 97 | 2.64-2.91 | 0.2467 | 147 | 0.2179 | 2731 | X-RAY DIFFRACTION | 97 | 2.91-3.33 | 0.249 | 140 | 0.2124 | 2720 | X-RAY DIFFRACTION | 96 | 3.33-4.19 | 0.187 | 143 | 0.1777 | 2730 | X-RAY DIFFRACTION | 96 | 4.19-21.62 | 0.1947 | 147 | 0.1738 | 2777 | X-RAY DIFFRACTION | 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 | 3.0221 | -0.4315 | -0.0973 | 1.0002 | 0.3919 | 1.4908 | 0.1276 | 0.0553 | -0.0271 | -0.0463 | -0.0218 | 0.0138 | 0.1543 | 0.0974 | -0 | 0.2399 | -0.018 | -0.0133 | 0.1922 | 0.0076 | 0.2335 | -14.0116 | -3.3345 | -23.4762 | 2 | 2.2832 | 0.5699 | -0.9708 | 0.5819 | -0.8184 | 1.3288 | -0.0139 | -0.073 | 0.0849 | 0.0675 | 0.0205 | -0.0179 | 0.113 | 0.0891 | 0 | 0.2284 | 0.0092 | -0.004 | 0.2065 | -0.0294 | 0.1951 | -22.6734 | -5.9697 | -15.937 | 3 | 2.2433 | -2.2212 | -0.1663 | 2.6422 | 0.2864 | 1.5806 | -0.2176 | -0.1625 | -0.3598 | 0.1655 | 0.2192 | 0.2403 | 0.3784 | 0.1412 | -0.0074 | 0.3294 | 0.0033 | 0.0027 | 0.2427 | 0.0063 | 0.2647 | -34.041 | -19.1858 | -11.5517 | 4 | 4.1011 | -1.3829 | -1.4431 | 2.9267 | 1.6604 | 2.9607 | -0.1736 | -0.2758 | 0.0958 | -0.1131 | 0.4707 | -0.663 | 0.4899 | 0.2386 | 0.0038 | 0.519 | 0.1252 | 0.0408 | 0.3573 | -0.0434 | 0.4184 | -12.6236 | -27.8239 | -16.0903 |
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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 'B' and (resid 0 through 83 )2 | X-RAY DIFFRACTION | 2 | chain 'B' and (resid 84 through 174 )3 | X-RAY DIFFRACTION | 3 | chain 'B' and (resid 175 through 325 )4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 326 through 417 ) | | | |
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