ソフトウェア | 名称 | バージョン | 分類 |
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Blu-Ice | Maxデータ収集 | MLPHARE | | 位相決定 | REFMAC | 5.5.0102精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.42→27.93 Å / Cor.coef. Fo:Fc: 0.981 / Cor.coef. Fo:Fc free: 0.977 / SU B: 1.501 / SU ML: 0.028 / Isotropic thermal model: isotropic / 交差検証法: THROUGHOUT / ESU R: 0.049 / ESU R Free: 0.048 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.14148 | 2249 | 5 % | RANDOM |
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Rwork | 0.12589 | - | - | - |
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obs | 0.12667 | 42343 | 99.95 % | - |
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all | - | 42343 | - | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 14.643 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.03 Å2 | -0 Å2 | 0 Å2 |
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2- | - | -0.03 Å2 | -0 Å2 |
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3- | - | - | 0.06 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.42→27.93 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1827 | 0 | 37 | 365 | 2229 |
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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_d0.012 | 0.022 | 2037 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 1390 | X-RAY DIFFRACTION | r_angle_refined_deg1.489 | 1.945 | 2768 | X-RAY DIFFRACTION | r_angle_other_deg0.94 | 3 | 3398 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.646 | 5 | 260 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.762 | 24.681 | 94 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg10.721 | 15 | 338 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg15.747 | 15 | 9 | X-RAY DIFFRACTION | r_chiral_restr0.099 | 0.2 | 286 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.021 | 2341 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 422 | X-RAY DIFFRACTION | r_nbd_refined | | | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined | | | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined | | | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined | | | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_other | | | X-RAY DIFFRACTION | r_mcbond_it1.036 | 1.5 | 1245 | X-RAY DIFFRACTION | r_mcbond_other0.37 | 1.5 | 501 | X-RAY DIFFRACTION | r_mcangle_it1.705 | 2 | 2018 | X-RAY DIFFRACTION | r_scbond_it2.635 | 3 | 792 | X-RAY DIFFRACTION | r_scangle_it4.06 | 4.5 | 750 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.42→1.457 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.169 | 149 | - |
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Rwork | 0.159 | 3051 | - |
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obs | - | - | 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 | 1.262 | 0.2155 | -0.113 | 1.4928 | 0.0866 | 0.8491 | 0.0929 | -0.2163 | -0.0341 | 0.2991 | -0.0897 | -0.1532 | 0.0178 | 0.1081 | -0.0032 | 0.0868 | -0.0249 | -0.0429 | 0.0498 | 0.0096 | 0.028 | 22.4967 | 14.6102 | 22.7959 | 2 | 1.7499 | 0.1283 | 1.019 | 1.4095 | -0.5525 | 1.986 | -0.0567 | 0.0711 | 0.0489 | -0.005 | -0.0503 | -0.2104 | -0.0589 | 0.3694 | 0.1071 | 0.0118 | -0.0063 | -0.0035 | 0.0889 | 0.0067 | 0.0499 | 25.4154 | 12.9434 | 7.7511 | 3 | 0.7735 | -0.0039 | 0.3096 | 0.4748 | -0.0448 | 0.9365 | -0.0016 | -0.0352 | 0.0344 | 0.0253 | -0.0037 | 0.0448 | -0.0411 | -0.0842 | 0.0053 | 0.0045 | 0.0044 | 0.0032 | 0.0089 | -0.0015 | 0.0124 | 3.1835 | 15.7815 | 4.2265 | 4 | 8.6005 | -0.0566 | 2.3864 | 4.2441 | 0.2217 | 4.3036 | -0.128 | -0.3158 | 0.5238 | 0.1742 | -0.0546 | 0.1026 | -0.3531 | -0.1688 | 0.1826 | 0.0787 | 0.0345 | 0.0062 | 0.0555 | -0.0477 | 0.0841 | 0.405 | 28.3693 | 13.1769 | 5 | 0.8705 | -0.1884 | 0.0703 | 0.8175 | -0.1119 | 0.6896 | -0.0143 | -0.1218 | -0.0054 | 0.0924 | 0.0118 | 0.0991 | 0.002 | -0.1436 | 0.0025 | 0.0402 | 0.0013 | 0.0079 | 0.0458 | -0.0013 | 0.0301 | 3.6933 | 11.5256 | 11.9963 | 6 | 2.7696 | 0.5509 | 0.3235 | 1.2381 | -0.2241 | 1.5063 | 0.1999 | -0.1356 | -0.2706 | 0.2129 | -0.1462 | -0.1391 | 0.1102 | 0.0919 | -0.0537 | 0.0942 | -0.0141 | -0.0401 | 0.035 | 0.0327 | 0.0518 | 18.8555 | 2.8011 | 22.1387 |
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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 | A0 - 76 | 2 | X-RAY DIFFRACTION | 2 | A77 - 92 | 3 | X-RAY DIFFRACTION | 3 | A93 - 178 | 4 | X-RAY DIFFRACTION | 4 | A179 - 187 | 5 | X-RAY DIFFRACTION | 5 | A188 - 225 | 6 | X-RAY DIFFRACTION | 6 | A226 - 256 | | | | | | |
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