ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0019精密化 | SBC-Collect | | データ収集 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | SHELXD | | 位相決定 | MLPHARE | | 位相決定 | 直接法 | | 位相決定 | RESOLVE | | 位相決定 | |
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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→40.06 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.936 / SU B: 8.458 / SU ML: 0.124 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.166 / ESU R Free: 0.153 / 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 | 0.24111 | 1346 | 5 % | RANDOM |
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Rwork | 0.20586 | - | - | - |
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all | 0.20762 | 25408 | - | - |
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obs | 0.20762 | 25408 | 98.97 % | - |
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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: 48.928 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.01 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.01 Å2 | 0 Å2 |
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3- | - | - | 0.03 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→40.06 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2244 | 0 | 0 | 153 | 2397 |
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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_d0.018 | 0.022 | 2350 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.764 | 1.967 | 3189 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.491 | 5 | 293 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg36.642 | 22.456 | 114 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg18.698 | 15 | 408 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.267 | 15 | 27 | X-RAY DIFFRACTION | r_chiral_restr0.181 | 0.2 | 347 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 1807 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.219 | 0.2 | 991 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.315 | 0.2 | 1584 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.153 | 0.2 | 163 | 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_refined0.18 | 0.2 | 37 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.119 | 0.2 | 13 | 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_it1.146 | 1.5 | 1472 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.822 | 2 | 2323 | X-RAY DIFFRACTION | r_scbond_it2.854 | 3 | 995 | X-RAY DIFFRACTION | r_scangle_it4.255 | 4.5 | 859 | 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: 1.998→2.05 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.284 | 80 | - |
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Rwork | 0.23 | 1721 | - |
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obs | - | 1801 | 92.69 % |
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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 | 3.772 | -0.0057 | -0.3183 | 3.0529 | 2.3846 | 3.6921 | 0.0213 | -0.1769 | -0.0466 | 0.193 | -0.0208 | 0.1276 | 0.1845 | -0.1209 | -0.0006 | -0.3357 | -0.0039 | 0.0025 | 0.0274 | -0.181 | -0.197 | 16.834 | 47.516 | 36.251 | 2 | 3.4267 | -0.3498 | -0.3315 | 3.1233 | 2.288 | 3.6705 | -0.1604 | -0.4039 | -0.0711 | 0.2043 | -0.029 | -0.0289 | 0.4369 | -0.1133 | 0.1894 | -0.2706 | -0.0273 | 0.0651 | -0.0633 | -0.1289 | -0.2022 | 15.529 | 24.122 | 13.96 |
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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 | AA39 - 185 | 17 - 163 | 2 | X-RAY DIFFRACTION | 2 | BB42 - 185 | 20 - 163 | | | | |
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