ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.1.24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: 分子置換 / 解像度: 1.9→20.54 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.952 / SU B: 4.399 / SU ML: 0.127 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.189 / ESU R Free: 0.175 / 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 | 0.28563 | 388 | 4.6 % | RANDOM |
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Rwork | 0.23855 | - | - | - |
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obs | 0.24082 | 7996 | 100 % | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 32.841 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.78 Å2 | 0.39 Å2 | 0 Å2 |
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2- | - | 0.78 Å2 | 0 Å2 |
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3- | - | - | -1.18 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.9→20.54 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 676 | 0 | 129 | 805 |
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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_d0.012 | 0.021 | 752 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 260 | X-RAY DIFFRACTION | r_angle_refined_deg1.766 | 3 | 1168 | X-RAY DIFFRACTION | r_angle_other_deg1.343 | 3 | 680 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_chiral_restr5.108 | 0.2 | 128 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.02 | 336 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.098 | 0.2 | 51 | X-RAY DIFFRACTION | r_nbd_other0.211 | 0.2 | 321 | X-RAY DIFFRACTION | r_nbtor_other0.055 | 0.2 | 138 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.173 | 0.2 | 59 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.053 | 0.2 | 5 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.12 | 0.2 | 22 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.22 | 0.2 | 15 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_mcbond_it | | | X-RAY DIFFRACTION | r_mcangle_it | | | X-RAY DIFFRACTION | r_scbond_it1.746 | 3 | 752 | X-RAY DIFFRACTION | r_scangle_it2.33 | 4.5 | 1168 | 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: 1.9→1.949 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.413 | 33 |
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Rwork | 0.292 | 511 |
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精密化 | *PLUS 最高解像度: 1.9 Å / 最低解像度: 20 Å / Rfactor Rfree: 0.286 / Rfactor Rwork: 0.238 |
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溶媒の処理 | *PLUS |
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原子変位パラメータ | *PLUS |
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