ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0005精密化 | HKL-2000 | | データ削減 | SCALEPACK | | データスケーリング | HKL-3000 | | 位相決定 | SHELXE | | モデル構築 | SOLVE | | 位相決定 | RESOLVE | | 位相決定 | ARP/wARP | | モデル構築 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.15→34.94 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.909 / SU B: 12.189 / SU ML: 0.15 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.279 / ESU R Free: 0.239 / 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 | 0.25389 | 185 | 4.6 % | RANDOM |
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Rwork | 0.15732 | - | - | - |
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all | 0.1611 | 3855 | - | - |
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obs | 0.16111 | 3855 | 96.05 % | - |
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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: 35.876 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.81 Å2 | 0 Å2 | -0.16 Å2 |
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2- | - | -2.12 Å2 | 0 Å2 |
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3- | - | - | -1.83 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.15→34.94 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 627 | 0 | 0 | 67 | 694 |
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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_d0.026 | 0.022 | 636 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.813 | 1.98 | 855 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.349 | 5 | 77 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg30.803 | 25.862 | 29 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.81 | 15 | 125 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg14.406 | 15 | 2 | X-RAY DIFFRACTION | r_chiral_restr0.102 | 0.2 | 100 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.02 | 456 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.235 | 0.2 | 326 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.319 | 0.2 | 454 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.221 | 0.2 | 49 | 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_refined0.33 | 0.2 | 27 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.272 | 0.2 | 17 | 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_it0.95 | 1.5 | 410 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.538 | 2 | 630 | X-RAY DIFFRACTION | r_scbond_it2.888 | 3 | 262 | X-RAY DIFFRACTION | r_scangle_it4.323 | 4.5 | 225 | 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: 2.15→2.207 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.167 | 13 | - |
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Rwork | 0.187 | 230 | - |
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obs | - | - | 81 % |
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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 | 4.365 | -1.4221 | 3.9164 | 5.7137 | -3.0634 | 7.1418 | 0.1123 | 0.1311 | 0.1667 | -0.234 | -0.0169 | 0.0407 | -0.0986 | 0.1067 | -0.0954 | 0.0077 | -0.0221 | 0.0646 | -0.1126 | 0.0124 | -0.1328 | 17.859 | -6.985 | 3.55 | 2 | 8.576 | -2.4759 | 5.7675 | 2.9278 | -3.2375 | 9.3472 | 0.1824 | 0.2013 | -0.4766 | -0.3672 | -0.0128 | 0.1685 | 0.2518 | 0.2448 | -0.1695 | 0.0325 | -0.024 | 0.0225 | -0.1435 | -0.0304 | -0.1063 | 14.133 | -15.868 | 4.679 | 3 | 10.873 | 0.653 | 12.2184 | 3.6704 | 2.112 | 14.6591 | -0.21 | -0.4601 | 0.1237 | 0.0075 | 0.0909 | 0.1753 | -0.147 | -0.443 | 0.1191 | -0.1123 | -0.007 | -0.0022 | -0.0583 | 0.0193 | -0.1258 | 10.877 | -8.617 | 13.766 | 4 | 3.9556 | -4.4209 | 0.6519 | 7.1434 | 0.9411 | 3.8327 | 0.3971 | 0.0736 | 0.3351 | -0.495 | -0.2971 | -0.1117 | -0.3397 | 0.0241 | -0.1 | 0.0209 | -0.0142 | 0.0213 | -0.1105 | 0.0244 | -0.1018 | 12.786 | -0.869 | 9.626 |
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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 | AA2 - 22 | 2 - 22 | 2 | X-RAY DIFFRACTION | 2 | AA23 - 41 | 23 - 41 | 3 | X-RAY DIFFRACTION | 3 | AA42 - 64 | 42 - 64 | 4 | X-RAY DIFFRACTION | 4 | AA65 - 79 | 65 - 79 | | | | | | | | |
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