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 | ADSC | QUANTUMデータ収集 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | SOLVE | | 位相決定 | | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 1.8→32.2 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.941 / SU B: 5.32 / SU ML: 0.084 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 1 / σ(I): 1 / ESU R: 0.132 / ESU R Free: 0.127 / 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 | 0.236 | 1269 | 5.1 % | RANDOM |
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Rwork | 0.19602 | - | - | - |
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all | 0.2356 | 24920 | - | - |
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obs | 0.19789 | 23649 | 98.2 % | - |
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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: 33.343 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.63 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.14 Å2 | 0 Å2 |
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3- | - | - | 0.51 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.8→32.2 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1898 | 0 | 10 | 144 | 2052 |
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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 | 0.021 | 1962 | X-RAY DIFFRACTION | r_bond_other_d0.006 | 0.02 | 1362 | X-RAY DIFFRACTION | r_angle_refined_deg1.461 | 1.956 | 2662 | X-RAY DIFFRACTION | r_angle_other_deg0.871 | 3 | 3262 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.084 | 5 | 220 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg31.66 | 22.857 | 112 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.876 | 15 | 330 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg15.157 | 15 | 20 | X-RAY DIFFRACTION | r_chiral_restr0.091 | 0.2 | 268 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.02 | 2174 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 448 | X-RAY DIFFRACTION | r_nbd_refined0.228 | 0.2 | 421 | X-RAY DIFFRACTION | r_nbd_other0.2 | 0.2 | 1344 | X-RAY DIFFRACTION | r_nbtor_refined0.195 | 0.2 | 937 | X-RAY DIFFRACTION | r_nbtor_other0.086 | 0.2 | 1011 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.199 | 0.2 | 100 | 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_refined0.208 | 0.2 | 27 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.321 | 0.2 | 66 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.18 | 0.2 | 11 | 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_it1.916 | 1.5 | 1440 | X-RAY DIFFRACTION | r_mcbond_other0.258 | 1.5 | 440 | X-RAY DIFFRACTION | r_mcangle_it1.835 | 2 | 1794 | X-RAY DIFFRACTION | r_scbond_it3.742 | 3 | 1029 | X-RAY DIFFRACTION | r_scangle_it4.733 | 4.5 | 868 | 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: 1.8→1.847 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.316 | 75 | - |
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Rwork | 0.231 | 1408 | - |
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obs | - | - | 81.22 % |
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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 | 1.8016 | 1.7553 | 0.7901 | 1.9063 | 0.7609 | 1.642 | 0.1293 | -0.0687 | -0.1914 | 0.1376 | -0.0132 | -0.1803 | 0.1032 | 0.0591 | -0.1162 | -0.0642 | 0.0128 | -0.0115 | -0.0258 | 0.0012 | -0.0156 | -0.2427 | -8.0128 | 27.9427 | 2 | 1.9704 | 1.5495 | 1.2678 | 1.4252 | 1.1355 | 1.7727 | -0.1114 | 0.1291 | -0.0963 | -0.0467 | 0.1182 | -0.0616 | -0.0415 | 0.0999 | -0.0069 | -0.0286 | 0.0014 | -0.0027 | -0.0437 | -0.0028 | -0.0392 | 21.8265 | 16.0871 | 28.8877 |
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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 | AA23 - 132 | 13 - 122 | 2 | X-RAY DIFFRACTION | 2 | BB23 - 134 | 13 - 124 | | | | |
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