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 | CrystalClear | | データスケーリング | |
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精密化 | 構造決定の手法: フーリエ合成 開始モデル: 1SXX 解像度: 1→9.47 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.963 / SU B: 0.551 / SU ML: 0.014 / Isotropic thermal model: anisotropic / 交差検証法: THROUGHOUT / ESU R: 0.025 / ESU R Free: 0.026 / 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 | 0.14795 | 4022 | 5.1 % | RANDOM |
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Rwork | 0.12586 | - | - | - |
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obs | 0.127 | 75093 | 94.07 % | - |
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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: 1.4 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 7.202 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.03 Å2 | 0 Å2 | 0.03 Å2 |
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2- | - | -0.17 Å2 | 0 Å2 |
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3- | - | - | 0.2 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.136 Å / Luzzati d res low obs: 4 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1→9.47 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1793 | 0 | 50 | 233 | 2076 |
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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_d0.02 | 0.022 | 1914 | X-RAY DIFFRACTION | r_bond_other_d0.003 | 0.02 | 1225 | X-RAY DIFFRACTION | r_angle_refined_deg1.983 | 2.027 | 2650 | X-RAY DIFFRACTION | r_angle_other_deg1.13 | 3.001 | 3039 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.747 | 5 | 262 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg36.393 | 25.783 | 83 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.819 | 15 | 323 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg12.353 | 15 | 3 | X-RAY DIFFRACTION | r_chiral_restr0.116 | 0.2 | 273 | X-RAY DIFFRACTION | r_gen_planes_refined0.012 | 0.02 | 2296 | X-RAY DIFFRACTION | r_gen_planes_other0.004 | 0.02 | 382 | X-RAY DIFFRACTION | r_nbd_refined0.468 | 0.2 | 421 | X-RAY DIFFRACTION | r_nbd_other0.24 | 0.2 | 1291 | X-RAY DIFFRACTION | r_nbtor_refined0.191 | 0.2 | 848 | X-RAY DIFFRACTION | r_nbtor_other0.093 | 0.2 | 914 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.269 | 0.2 | 170 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined0.252 | 0.2 | 1 | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.157 | 0.2 | 22 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.215 | 0.2 | 42 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.209 | 0.2 | 33 | 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_it1.999 | 1.5 | 1511 | X-RAY DIFFRACTION | r_mcbond_other0.794 | 1.5 | 472 | X-RAY DIFFRACTION | r_mcangle_it2.379 | 2 | 1917 | X-RAY DIFFRACTION | r_scbond_it3.223 | 3 | 906 | X-RAY DIFFRACTION | r_scangle_it3.953 | 4.5 | 727 | X-RAY DIFFRACTION | r_rigid_bond_restr1.507 | 3 | 3882 | X-RAY DIFFRACTION | r_sphericity_free10.506 | 3 | 235 | X-RAY DIFFRACTION | r_sphericity_bonded3.96 | 3 | 3065 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1→1.026 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.274 | 264 | - |
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Rwork | 0.218 | 4905 | - |
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obs | - | - | 84.78 % |
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