ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0073精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | PHASER | | 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: 3UBH, 1EDH, 3Q2W 解像度: 2.803→136.77 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.95 / SU B: 14.63 / SU ML: 0.134 / 交差検証法: THROUGHOUT / ESU R: 0.21 / ESU R Free: 0.186 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.19954 | 1270 | 4.8 % | RANDOM |
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Rwork | 0.17003 | - | - | - |
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obs | 0.17145 | 24952 | 99.43 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 72.383 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.08 Å2 | 0.04 Å2 | -0 Å2 |
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2- | - | 0.08 Å2 | -0 Å2 |
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3- | - | - | -0.25 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.803→136.77 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2592 | 0 | 4 | 68 | 2664 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.011 | 0.019 | 2654 | X-RAY DIFFRACTION | r_ext_dist_refined_d0.248 | 0.01 | 189 | X-RAY DIFFRACTION | r_angle_refined_deg1.247 | 1.973 | 3633 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg10.173 | 5 | 332 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg33.934 | 24.53 | 117 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.358 | 15 | 415 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg16.37 | 15 | 14 | X-RAY DIFFRACTION | r_chiral_restr0.072 | 0.2 | 426 | X-RAY DIFFRACTION | r_gen_planes_refined0.012 | 0.022 | 2035 | X-RAY DIFFRACTION | r_nbd_refined0.238 | 0.3 | 1080 | X-RAY DIFFRACTION | r_nbtor_refined0.337 | 0.5 | 1868 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.145 | 0.5 | 148 | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other0.112 | 0.5 | 11 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.181 | 0.3 | 30 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.188 | 0.5 | 4 | X-RAY DIFFRACTION | r_mcbond_it5.319 | 5.402 | 1331 | X-RAY DIFFRACTION | r_mcangle_it7.374 | 8.095 | 1662 | X-RAY DIFFRACTION | r_scbond_it7.443 | 5.682 | 1322 | X-RAY DIFFRACTION | r_scangle_it9.617 | 8.353 | 1971 | X-RAY DIFFRACTION | r_lrange_it11.585 | 51.744 | 11199 | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.803→2.876 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.387 | 95 | - |
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Rwork | 0.356 | 1800 | - |
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obs | - | - | 99.89 % |
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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 | 1.3762 | -1.2172 | 1.9851 | 2.5581 | -1.8291 | 2.9487 | -0.0594 | -0.0128 | -0.2522 | -0.1778 | 0.3703 | 0.1699 | -0.0175 | 0.0455 | -0.3109 | 0.0995 | 0.0003 | -0.006 | 0.1699 | 0.0388 | 0.2171 | 181.6435 | 315.6607 | 129.9337 | 2 | 2.5587 | -1.3215 | 0.7976 | 1.2189 | 0.168 | 0.8786 | -0.1957 | 0.0253 | -0.0046 | -0.1187 | 0.0714 | 0.1058 | -0.3079 | 0.0933 | 0.1243 | 0.2359 | 0.0671 | -0.0192 | 0.1535 | 0.0415 | 0.0791 | 219.1037 | 287.8975 | 139.1693 | 3 | 1.5544 | 0.6844 | -0.1402 | 0.3782 | 0.4452 | 3.5759 | 0.2246 | 0.0721 | 0.0509 | 0.0711 | 0.0634 | -0.028 | -0.079 | 0.0118 | -0.288 | 0.1462 | -0.0372 | -0.0254 | 0.1329 | -0.0771 | 0.1546 | 244.4357 | 287.4404 | 165.7406 | 4 | 0.1113 | 0.6257 | -0.2804 | 3.9016 | -1.6924 | 0.7526 | 0.1569 | -0.036 | 0.0116 | 0.7346 | -0.0869 | 0.1822 | -0.3607 | 0.1247 | -0.07 | 0.2732 | -0.1632 | -0.0154 | 0.4626 | -0.0182 | 0.0435 | 242.5591 | 292.0895 | 198.6684 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A795 - 898 | 2 | X-RAY DIFFRACTION | 1 | A2002 - 2003 | 3 | X-RAY DIFFRACTION | 2 | A899 - 1009 | 4 | X-RAY DIFFRACTION | 2 | A2001 | 5 | X-RAY DIFFRACTION | 3 | A1010 - 1112 | 6 | X-RAY DIFFRACTION | 4 | A1113 - 1127 | | | | | | |
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