ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | PHASER | 1.3.2位相決定 | | REFMAC | | 精密化 | | PDB_EXTRACT | 3.005 | データ抽出 | | ADSC | Quantumデータ収集 | | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 3I87 解像度: 2.31→79.81 Å / Cor.coef. Fo:Fc: 0.905 / Cor.coef. Fo:Fc free: 0.867 / Occupancy max: 1 / Occupancy min: 0 / SU B: 15.743 / SU ML: 0.173 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.859 / ESU R Free: 0.297 / 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 | 0.24378 | 356 | 4.8 % | RANDOM |
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Rwork | 0.20597 | - | - | - |
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obs | 0.20782 | 7091 | 77.52 % | - |
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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: MASK |
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原子変位パラメータ | Biso mean: 10.967 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.96 Å2 | 0.48 Å2 | 0 Å2 |
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2- | - | 0.96 Å2 | 0 Å2 |
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3- | - | - | -1.44 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.31→79.81 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1576 | 0 | 0 | 44 | 1620 |
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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_d0.007 | 0.022 | 1610 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 1025 | X-RAY DIFFRACTION | r_angle_refined_deg1.275 | 1.969 | 2205 | X-RAY DIFFRACTION | r_angle_other_deg2.267 | 3 | 2519 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg2.652 | 5 | 215 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg38.027 | 24.426 | 61 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.202 | 15 | 230 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.694 | 15 | 8 | X-RAY DIFFRACTION | r_chiral_restr0.084 | 0.2 | 261 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.021 | 1836 | X-RAY DIFFRACTION | r_gen_planes_other0.003 | 0.02 | 303 | 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_it0.965 | 2 | 1081 | X-RAY DIFFRACTION | r_mcbond_other0.106 | 2 | 433 | X-RAY DIFFRACTION | r_mcangle_it1.593 | 3 | 1728 | X-RAY DIFFRACTION | r_scbond_it1.098 | 2 | 529 | X-RAY DIFFRACTION | r_scangle_it1.717 | 3 | 477 | 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: 2.306→2.366 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.329 | 10 | - |
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Rwork | 0.223 | 148 | - |
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obs | - | - | 22.54 % |
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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 | 0.8454 | 0.1282 | -0.15 | 2.2854 | 0.4847 | 0.4859 | -0.0191 | -0.0116 | -0.0114 | 0.0566 | 0.0148 | 0.0214 | 0.0557 | -0.05 | 0.0043 | 0.0139 | -0.0007 | -0.0138 | 0.0214 | 0.017 | 0.1021 | -14.2809 | 12.6054 | 18.0941 | 2 | 1.2427 | -0.5939 | -0.2089 | 1.8962 | -0.2823 | 0.8324 | 0.063 | 0.0298 | 0.1019 | -0.107 | -0.0404 | -0.0119 | -0.0298 | -0.0157 | -0.0226 | 0.0133 | -0.0018 | -0.0116 | 0.0153 | 0.0009 | 0.1092 | -16.9734 | 33.6518 | 17.3081 |
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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 | A2 - 115 | 2 | X-RAY DIFFRACTION | 2 | A116 - 217 | | |
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