ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0403精密化 | XDS | | データ削減 | Aimless | | データスケーリング | PHASER | | 位相決定 | autoPROC | | data processing | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.31→23.17 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.939 / SU B: 10.376 / SU ML: 0.234 / 交差検証法: THROUGHOUT / ESU R: 0.414 / ESU R Free: 0.265 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.26644 | 326 | 10.1 % | RANDOM |
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Rwork | 0.23117 | - | - | - |
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obs | 0.23488 | 2894 | 98.99 % | - |
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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: 52.838 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.39 Å2 | -0 Å2 | 0 Å2 |
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2- | - | -0.62 Å2 | 0 Å2 |
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3- | - | - | -2.77 Å2 |
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精密化ステップ | サイクル: 1 / 解像度: 2.31→23.17 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 486 | 4 | 9 | 499 |
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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_d0.003 | 0.011 | 544 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.73 | 1.79 | 836 | X-RAY DIFFRACTION | r_angle_other_deg | | | 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_restr0.07 | 0.2 | 94 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.02 | 252 | 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_it | | | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it | | | X-RAY DIFFRACTION | r_mcangle_other | | | X-RAY DIFFRACTION | r_scbond_it3.426 | 5.349 | 544 | X-RAY DIFFRACTION | r_scbond_other | | | X-RAY DIFFRACTION | r_scangle_it | | | X-RAY DIFFRACTION | r_scangle_other | | | X-RAY DIFFRACTION | r_long_range_B_refined7.942 | 68.4 | 928 | X-RAY DIFFRACTION | r_long_range_B_other | | | X-RAY DIFFRACTION | r_rigid_bond_restr | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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