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-3000 | | データ削減 | HKL-3000 | | 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 | HKL-3000 | | 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: 3.1→42.3 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.865 / SU B: 48.329 / SU ML: 0.395 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R Free: 0.486 / 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 | 0.29089 | 418 | 4.7 % | RANDOM |
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Rwork | 0.21649 | - | - | - |
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all | 0.21983 | 8419 | - | - |
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obs | 0.21983 | 8419 | 99.47 % | - |
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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: 69.019 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.14 Å2 | -0.07 Å2 | 0 Å2 |
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2- | - | -0.14 Å2 | 0 Å2 |
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3- | - | - | 0.21 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 3.1→42.3 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2348 | 0 | 2 | 0 | 2350 |
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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_d0.017 | 0.022 | 2378 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.901 | 1.965 | 3216 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg9.58 | 5 | 303 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg39.011 | 24.33 | 97 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg23.809 | 15 | 422 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg23.015 | 15 | 14 | X-RAY DIFFRACTION | r_chiral_restr0.123 | 0.2 | 392 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 1726 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.285 | 0.2 | 1318 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.331 | 0.2 | 1682 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.156 | 0.2 | 99 | 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_refined0.359 | 0.2 | 42 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.123 | 0.2 | 4 | 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_it1.004 | 2 | 1520 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.778 | 3 | 2457 | X-RAY DIFFRACTION | r_scbond_it0.923 | 2 | 867 | X-RAY DIFFRACTION | r_scangle_it1.505 | 3 | 759 | 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: 3.103→3.183 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.32 | 27 | - |
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Rwork | 0.29 | 567 | - |
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obs | - | 584 | 95.96 % |
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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 | 5.9558 | -1.2174 | -0.9055 | 7.8995 | 0.9577 | 8.7723 | -0.3874 | -0.1726 | 0.3469 | 0.1462 | 0.2385 | 0.1919 | 0.1248 | -0.3121 | 0.1489 | 0.0786 | 0.1751 | -0.0262 | -0.1939 | -0.008 | -0.0297 | 47.9918 | 7.6444 | 89.6845 | 2 | 6.7801 | -1.1669 | -1.1417 | 6.8114 | 0.8204 | 6.7514 | 0.1686 | 0.0927 | -0.3092 | -0.1971 | -0.1796 | -0.3012 | 0.2062 | -0.2985 | 0.011 | 0.0502 | 0.2472 | -0.029 | -0.0349 | -0.0132 | -0.0094 | 31.5479 | 33.6328 | 97.9082 |
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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 | AA75 - 238 | 11 - 174 | 2 | X-RAY DIFFRACTION | 2 | BB74 - 238 | 10 - 174 | | | | |
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