ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | 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: 2.37→20 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.934 / WRfactor Rfree: 0.252 / WRfactor Rwork: 0.208 / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.812 / SU B: 8.614 / SU ML: 0.2 / SU R Cruickshank DPI: 0.358 / SU Rfree: 0.249 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.358 / ESU R Free: 0.249 / 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 | 0.251 | 3913 | 5 % | RANDOM |
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Rwork | 0.207 | - | - | - |
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obs | 0.209 | 77771 | 98.16 % | - |
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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 max: 87.94 Å2 / Biso mean: 57.361 Å2 / Biso min: 35.06 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.13 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 1.39 Å2 | 0 Å2 |
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3- | - | - | -1.27 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.37→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 12256 | 0 | 0 | 102 | 12358 |
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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_d0.01 | 0.022 | 12521 | X-RAY DIFFRACTION | r_angle_refined_deg1.203 | 1.947 | 16948 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.745 | 5 | 1583 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg37.016 | 23.97 | 597 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg17.417 | 15 | 2014 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.442 | 15 | 84 | X-RAY DIFFRACTION | r_chiral_restr0.087 | 0.2 | 1815 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 9712 | X-RAY DIFFRACTION | r_nbd_refined0.199 | 0.2 | 5780 | X-RAY DIFFRACTION | r_nbtor_refined0.299 | 0.2 | 8588 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.121 | 0.2 | 381 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.081 | 0.2 | 10 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.236 | 0.2 | 4 | X-RAY DIFFRACTION | r_mcbond_it0.556 | 1.5 | 8075 | X-RAY DIFFRACTION | r_mcangle_it0.973 | 2 | 12459 | X-RAY DIFFRACTION | r_scbond_it1.37 | 3 | 5090 | X-RAY DIFFRACTION | r_scangle_it2.289 | 4.5 | 4488 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.371→2.432 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.318 | 222 | - |
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Rwork | 0.293 | 4266 | - |
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all | - | 4488 | - |
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obs | - | - | 78.38 % |
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