ソフトウェア | 名称 | バージョン | 分類 |
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BOS | | データ収集 | PHASER | | 位相決定 | REFMAC | 5.5.0109精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | |
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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 3FQ3 MODIFIED WITH CCP4 PROGRAM CHAINSAW 解像度: 1.75→19.96 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.965 / SU B: 4.852 / SU ML: 0.068 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: isotropic, TLS / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.093 / ESU R Free: 0.089 / 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 | 0.182 | 2062 | 5 % | RANDOM |
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Rwork | 0.16 | - | - | - |
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all | 0.161 | 41592 | - | - |
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obs | 0.161 | 41385 | 99.6 % | - |
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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: 12.61 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.75→19.96 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2597 | 0 | 10 | 256 | 2863 |
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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_d0.015 | 0.022 | 2766 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 1798 | X-RAY DIFFRACTION | r_angle_refined_deg1.361 | 1.959 | 3804 | X-RAY DIFFRACTION | r_angle_other_deg0.883 | 3 | 4431 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.646 | 5 | 376 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg32.905 | 24.874 | 119 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.697 | 15 | 417 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg21.809 | 15 | 9 | X-RAY DIFFRACTION | r_chiral_restr0.088 | 0.2 | 426 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.021 | 3166 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 559 | 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_it0.923 | 1.5 | 1762 | X-RAY DIFFRACTION | r_mcbond_other0.22 | 1.5 | 700 | X-RAY DIFFRACTION | r_mcangle_it1.678 | 2 | 2863 | X-RAY DIFFRACTION | r_scbond_it2.322 | 3 | 1004 | X-RAY DIFFRACTION | r_scangle_it3.793 | 4.5 | 923 | 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: 1.75→1.79 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.241 | 136 | - |
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Rwork | 0.201 | 2879 | - |
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obs | - | - | 99.93 % |
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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 | 0.7763 | 0.1138 | 0.1624 | 0.2726 | 0.1291 | -0.0021 | -0.0328 | 0.1782 | 0.1483 | 0.0818 | 0.0777 | 0.0807 | 0.0537 | 0.1236 | -0.045 | 0.0888 | 0.0747 | 0.0299 | 0.3239 | 0.0825 | 0.1581 | 53.621 | 46.55 | 27.659 | 2 | 0.8104 | 0.0028 | 0.2833 | 0.1036 | 0.1225 | 0.576 | -0.0504 | 0.1378 | 0.109 | 0.0108 | 0.0343 | 0.1611 | 0.0981 | 0.1207 | 0.016 | 0.0923 | 0.0164 | -0.0117 | 0.1869 | 0.1256 | 0.2609 | 23.785 | 41.707 | 15.446 |
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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 | A5 - 175 | 2 | X-RAY DIFFRACTION | 1 | A200 | 3 | X-RAY DIFFRACTION | 1 | A179 - 322 | 4 | X-RAY DIFFRACTION | 2 | B5 - 175 | 5 | X-RAY DIFFRACTION | 2 | B200 | 6 | X-RAY DIFFRACTION | 2 | B179 - 292 | | | | | | |
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