ソフトウェア | 名称 | バージョン | 分類 | NB |
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d*TREK | 9.7Lデータスケーリング | | PHASER | | 位相決定 | | REFMAC | | 精密化 | | PDB_EXTRACT | 3.006 | データ抽出 | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2→30 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.925 / WRfactor Rfree: 0.281 / WRfactor Rwork: 0.237 / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.814 / SU B: 4.652 / SU ML: 0.13 / SU R Cruickshank DPI: 0.182 / SU Rfree: 0.168 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.182 / ESU R Free: 0.168 / 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 | 0.263 | 3161 | 5.1 % | RANDOM |
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Rwork | 0.221 | - | - | - |
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all | 0.223 | 62437 | - | - |
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obs | 0.223 | 62437 | 99.87 % | - |
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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 max: 67.16 Å2 / Biso mean: 37.863 Å2 / Biso min: 23.16 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.57 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.57 Å2 | 0 Å2 |
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3- | - | - | 1.15 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→30 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5596 | 0 | 20 | 224 | 5840 |
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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_d0.011 | 0.022 | 5736 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 2 | X-RAY DIFFRACTION | r_angle_refined_deg1.2 | 1.955 | 7735 | X-RAY DIFFRACTION | r_angle_other_deg0.489 | 3 | 3 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.12 | 5 | 716 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.638 | 23.824 | 272 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.814 | 15 | 941 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg19.79 | 15 | 41 | X-RAY DIFFRACTION | r_chiral_restr0.087 | 0.2 | 831 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 4398 | X-RAY DIFFRACTION | r_gen_planes_other0.004 | 0.02 | 2 | X-RAY DIFFRACTION | r_nbd_refined0.2 | 0.2 | 2600 | X-RAY DIFFRACTION | r_nbtor_refined0.302 | 0.2 | 3910 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.161 | 0.2 | 295 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.171 | 0.2 | 174 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.192 | 0.2 | 26 | X-RAY DIFFRACTION | r_mcbond_it0.752 | 1.5 | 3680 | X-RAY DIFFRACTION | r_mcangle_it1.191 | 2 | 5658 | X-RAY DIFFRACTION | r_scbond_it1.923 | 3 | 2341 | X-RAY DIFFRACTION | r_scangle_it3.128 | 4.5 | 2076 | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2→2.052 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.328 | 229 | - |
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Rwork | 0.291 | 4299 | - |
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all | - | 4528 | - |
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obs | - | - | 99.93 % |
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