ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.1.24精密化 | HKL-2000 | | データ削減 | SCALEPACK | | データスケーリング | AMoRE | | 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 1J5E 解像度: 2.7→50 Å / Cor.coef. Fo:Fc: 0.924 / Cor.coef. Fo:Fc free: 0.899 / SU B: 14.192 / SU ML: 0.285 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 2 / ESU R: 0.642 / ESU R Free: 0.335
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.27313 | 1070 | 5.1 % | RANDOM |
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Rwork | 0.23734 | - | - | - |
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all | 0.23917 | - | - | - |
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obs | 0.23734 | 19880 | 99.8 % | - |
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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: 1.4 Å / 溶媒モデル: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 44.626 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.01 Å2 | 0.01 Å2 | 0 Å2 |
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2- | - | 0.01 Å2 | 0 Å2 |
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3- | - | - | -0.02 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.7→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1921 | 2008 | 17 | 5 | 3951 |
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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_d0.016 | 0.021 | 4185 | X-RAY DIFFRACTION | r_angle_refined_deg2.331 | 2.57 | 6102 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.905 | 5 | 251 | X-RAY DIFFRACTION | r_chiral_restr0.103 | 0.2 | 681 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 2374 | X-RAY DIFFRACTION | r_nbd_refined0.234 | 0.2 | 1638 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.168 | 0.2 | 128 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.316 | 0.2 | 55 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.288 | 0.2 | 7 | X-RAY DIFFRACTION | r_mcbond_it2.187 | 3.5 | 1253 | X-RAY DIFFRACTION | r_mcangle_it3.773 | 4 | 2010 | X-RAY DIFFRACTION | r_scbond_it3.798 | 5 | 2932 | X-RAY DIFFRACTION | r_scangle_it5.825 | 8 | 4092 | | | | | | | | | | | | | |
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Refine LS restraints NCS | Dom-ID: 1 / Refine-ID: X-RAY DIFFRACTION Ens-ID | Auth asym-ID | 数 | タイプ | Rms dev position (Å) | Weight position |
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1 | G903 | tight positional0.06 | 0.05 | 2 | A449 | tight positional0.1 | 0.05 | 1 | G903 | tight thermal0.19 | 0.5 | 2 | A449 | tight thermal0.25 | 0.5 | | | | | | | | |
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LS精密化 シェル | 解像度: 2.7→2.846 Å / Total num. of bins used: 10 / | Rfactor | 反射数 |
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Rfree | 0.451 | 155 |
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Rwork | 0.421 | 2819 |
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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 | 4.7711 | -1.6295 | 0.2184 | 9.2682 | 2.4129 | 5.3678 | -0.1844 | -0.578 | 1.0567 | 0.1251 | 0.166 | -1.4775 | -0.3135 | -0.1948 | 0.0184 | 0.3062 | 0.1695 | 0.0316 | 0.1716 | -0.1235 | 0.7253 | 37.8577 | 16.3348 | 116.555 | 2 | 5.0988 | -2.343 | 3.2293 | 3.0517 | -0.5338 | 3.4916 | 0.4319 | 0.4751 | -0.0941 | -0.2652 | -0.4059 | 0.1682 | 0.3705 | 0.5858 | -0.026 | 0.3256 | 0.0428 | 0.0237 | 0.1716 | 0.0315 | 0.3019 | 25.2635 | 31.09 | 49.9943 | 3 | 4.9798 | 0.2285 | -0.8666 | 3.9057 | 0.2445 | 7.5409 | 0.6335 | -0.3755 | 0.6057 | 0.4184 | -0.233 | 0.4303 | -0.4759 | -0.3686 | -0.4005 | 0.2751 | -0.0503 | 0.1977 | 0.0102 | -0.0234 | 0.3031 | 8.9274 | 40.2727 | 63.3524 | 4 | 0.9035 | 0.088 | 0.3335 | 2.6727 | -1.7635 | 3.2937 | -0.0998 | -0.1184 | -0.1073 | 0.0512 | 0.1195 | -0.2013 | 0.1852 | -0.079 | -0.0198 | 0.4685 | 0.1536 | 0.1392 | 0.2794 | 0.009 | 0.3523 | 37.724 | -3.1373 | 104.6358 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | GD4 - 129 | 4 - 129 | 2 | X-RAY DIFFRACTION | 2 | AA1 - 47 | 1 - 47 | 3 | X-RAY DIFFRACTION | 3 | HC4 - 129 | 4 - 129 | 4 | X-RAY DIFFRACTION | 4 | BB1 - 47 | 1 - 47 | | | | | | | | |
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