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 | | MOLREP | | 位相決定 | | REFMAC | 5.2.0003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: 0.923 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 7.531 / SU ML: 0.11 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.166 / ESU R Free: 0.151 / 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 | 0.23 | 1482 | 5.1 % | RANDOM |
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Rwork | 0.195 | - | - | - |
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obs | 0.197 | 28933 | 98.01 % | - |
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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: 125.81 Å2 / Biso mean: 27.773 Å2 / Biso min: 11.3 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.26 Å2 | 0 Å2 | 0.35 Å2 |
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2- | - | -0.1 Å2 | 0 Å2 |
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3- | - | - | -1 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 | 2566 | 0 | 1 | 239 | 2806 |
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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_d0.009 | 0.022 | 2639 | X-RAY DIFFRACTION | r_angle_refined_deg1.246 | 1.957 | 3582 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.633 | 5 | 309 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.825 | 23.913 | 115 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.238 | 15 | 470 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.166 | 15 | 14 | X-RAY DIFFRACTION | r_chiral_restr0.087 | 0.2 | 388 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 1976 | X-RAY DIFFRACTION | r_nbd_refined0.194 | 0.2 | 1229 | X-RAY DIFFRACTION | r_nbtor_refined0.309 | 0.2 | 1803 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.14 | 0.2 | 216 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.213 | 0.2 | 46 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.189 | 0.2 | 18 | X-RAY DIFFRACTION | r_mcbond_it0.82 | 1.5 | 1636 | X-RAY DIFFRACTION | r_mcangle_it1.257 | 2 | 2578 | X-RAY DIFFRACTION | r_scbond_it1.692 | 3 | 1180 | X-RAY DIFFRACTION | r_scangle_it2.492 | 4.5 | 1004 | | | | | | | | | | | | | | | | | |
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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 | 0.316 | 107 | - |
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Rwork | 0.243 | 1868 | - |
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all | - | 1975 | - |
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obs | - | - | 90.72 % |
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精密化 TLS | 手法: refined / Origin x: 17.8046 Å / Origin y: 0.6479 Å / Origin z: 16.4782 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.0383 Å2 | 0.0004 Å2 | 0.0083 Å2 | - | -0.034 Å2 | -0.0025 Å2 | - | - | -0.0189 Å2 |
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L | 0.2441 °2 | 0.0248 °2 | -0.1537 °2 | - | 0.4929 °2 | 0.0052 °2 | - | - | 1.1753 °2 |
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S | 0.0207 Å ° | -0.0218 Å ° | 0.0459 Å ° | 0.0572 Å ° | 0.0098 Å ° | 0.0469 Å ° | -0.0159 Å ° | 0.0835 Å ° | -0.0304 Å ° |
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