ソフトウェア | 名称 | バージョン | 分類 |
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SBC-Collect | | データ収集 | SHELXD | | 位相決定 | MLPHARE | | 位相決定 | 直接法 | | モデル構築 | RESOLVE | | モデル構築 | HKL-3000 | | 位相決定 | REFMAC | 5.5.0054精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | 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: 1.3→27.54 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.963 / SU B: 1.555 / SU ML: 0.03 / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.058 / ESU R Free: 0.051 / 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 | 0.17916 | 1486 | 5.1 % | RANDOM |
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Rwork | 0.15421 | - | - | - |
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all | 0.15543 | 27672 | - | - |
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obs | 0.15543 | 27672 | 99.24 % | - |
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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: 18.859 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.01 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.02 Å2 | 0 Å2 |
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3- | - | - | -0.01 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.3→27.54 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1023 | 0 | 12 | 153 | 1188 |
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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_d0.016 | 0.022 | 1157 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.591 | 1.956 | 1576 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.508 | 5 | 157 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg31.836 | 23.962 | 53 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.727 | 15 | 217 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg21.835 | 15 | 9 | X-RAY DIFFRACTION | r_chiral_restr0.105 | 0.2 | 176 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.021 | 882 | X-RAY DIFFRACTION | r_gen_planes_other | | | 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_it1.861 | 1.5 | 712 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it2.767 | 2 | 1149 | X-RAY DIFFRACTION | r_scbond_it3.486 | 3 | 445 | X-RAY DIFFRACTION | r_scangle_it5.038 | 4.5 | 417 | X-RAY DIFFRACTION | r_rigid_bond_restr1.864 | 3 | 1157 | X-RAY DIFFRACTION | r_sphericity_free7.736 | 3 | 157 | X-RAY DIFFRACTION | r_sphericity_bonded5.557 | 3 | 1128 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.302→1.336 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.339 | 121 | - |
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Rwork | 0.274 | 1930 | - |
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obs | - | 2051 | 95.98 % |
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