ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データ収集 | PHASER | | 位相決定 | REFMAC | 5.5.0102精密化 | HKL-2000 | | データ削減 | HKL-2000 | | 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: 1.69→10 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.951 / SU B: 2.802 / SU ML: 0.04 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.08 / ESU R Free: 0.061 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.18165 | 4183 | 5 % | RANDOM |
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Rwork | 0.16903 | - | - | - |
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obs | 0.16966 | 79903 | 99.12 % | - |
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all | - | 79903 | - | - |
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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: MASK |
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原子変位パラメータ | Biso mean: 13.545 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.01 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.01 Å2 | 0 Å2 |
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3- | - | - | 0.01 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.69→10 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2581 | 0 | 45 | 253 | 2879 |
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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_d0.006 | 0.021 | 2845 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.006 | 1.945 | 3894 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.764 | 5 | 359 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg29.593 | 24.69 | 145 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg11.589 | 15 | 436 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg12.325 | 15 | 13 | X-RAY DIFFRACTION | r_chiral_restr0.072 | 0.2 | 396 | X-RAY DIFFRACTION | r_gen_planes_refined0.003 | 0.021 | 2280 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined | | | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined | | | 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_refined | | | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined | | | 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_it0.375 | 1.5 | 1718 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it0.712 | 2 | 2806 | X-RAY DIFFRACTION | r_scbond_it0.929 | 3 | 1127 | X-RAY DIFFRACTION | r_scangle_it1.564 | 4.5 | 1088 | X-RAY DIFFRACTION | r_rigid_bond_restr0.438 | 3 | 2845 | 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: 1.69→1.733 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.277 | 287 | - |
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Rwork | 0.267 | 5668 | - |
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obs | - | - | 98.01 % |
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