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 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | |
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精密化 | 構造決定の手法: 精密化 開始モデル: BD0007 解像度: 1.6→34.1 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.952 / SU B: 2.976 / SU ML: 0.1 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.122 / ESU R Free: 0.118 / 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 | 0.25832 | 747 | 8.2 % | RANDOM |
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Rwork | 0.22217 | - | - | - |
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all | 0.225 | 9114 | - | - |
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obs | 0.225 | 8331 | 98.27 % | - |
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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: 26.529 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.95 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -1.41 Å2 | 0 Å2 |
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3- | - | - | -1.54 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.6→34.1 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 522 | 38 | 76 | 636 |
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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 | 0.021 | 631 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 279 | X-RAY DIFFRACTION | r_angle_refined_deg1.693 | 2.999 | 977 | X-RAY DIFFRACTION | r_angle_other_deg1.353 | 3.013 | 678 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_3_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_4_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.093 | 0.2 | 112 | X-RAY DIFFRACTION | r_gen_planes_refined0.017 | 0.02 | 314 | X-RAY DIFFRACTION | r_gen_planes_other0.002 | 0.02 | 3 | X-RAY DIFFRACTION | r_nbd_refined0.181 | 0.2 | 76 | X-RAY DIFFRACTION | r_nbd_other0.232 | 0.2 | 346 | X-RAY DIFFRACTION | r_nbtor_refined0.256 | 0.2 | 227 | X-RAY DIFFRACTION | r_nbtor_other0.093 | 0.2 | 161 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.154 | 0.2 | 56 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined0.046 | 0.2 | 1 | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.07 | 0.2 | 7 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.17 | 0.2 | 31 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.159 | 0.2 | 9 | 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_it | | | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it | | | X-RAY DIFFRACTION | r_scbond_it5.923 | 2 | 908 | X-RAY DIFFRACTION | r_scangle_it7.002 | 3 | 975 | 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: 1.6→1.643 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.389 | 42 | - |
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Rwork | 0.335 | 586 | - |
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obs | - | - | 93.87 % |
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