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: 2.5→50 Å / Cor.coef. Fo:Fc: 0.935 / Cor.coef. Fo:Fc free: 0.884 / Occupancy max: 1 / Occupancy min: 1 / SU B: 11.04 / SU ML: 0.243 / 交差検証法: THROUGHOUT / ESU R: 1.114 / ESU R Free: 0.338 / 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 | 0.2678 | 1598 | 5 % | RANDOM |
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Rwork | 0.20063 | - | - | - |
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obs | 0.20407 | 30103 | 94.72 % | - |
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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 mean: 39.237 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.11 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.16 Å2 | 0 Å2 |
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3- | - | - | -1.05 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.5→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 7008 | 0 | 0 | 130 | 7138 |
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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 | 0.022 | 7083 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.425 | 1.962 | 9545 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.309 | 5 | 938 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg37.368 | 24.089 | 291 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg19.662 | 15 | 1236 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.238 | 15 | 56 | X-RAY DIFFRACTION | r_chiral_restr0.106 | 0.2 | 1118 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 5240 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.219 | 0.2 | 3528 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.305 | 0.2 | 4829 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.14 | 0.2 | 306 | 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_refined0.182 | 0.2 | 36 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.202 | 0.2 | 5 | 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_it0.6 | 1.5 | 4756 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.053 | 2 | 7363 | X-RAY DIFFRACTION | r_scbond_it1.584 | 3 | 2561 | X-RAY DIFFRACTION | r_scangle_it2.613 | 4.5 | 2182 | 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: 2.499→2.564 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.379 | 113 | - |
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Rwork | 0.28 | 2208 | - |
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obs | - | - | 94.93 % |
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