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 | 5.6.0117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 開始モデル: PDB ENTRY 3U91 解像度: 1.57→42.09 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.936 / SU B: 3.149 / SU ML: 0.057 / Isotropic thermal model: Isotropic / 交差検証法: THROUGHOUT / ESU R: 0.088 / ESU R Free: 0.097 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.24003 | 604 | 9.5 % | RANDOM |
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Rwork | 0.19355 | - | - | - |
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obs | 0.19786 | 6325 | 87.9 % | - |
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all | - | 6325 | - | - |
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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: 28.957 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.6 Å2 | 0.8 Å2 | 0 Å2 |
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2- | - | 1.6 Å2 | 0 Å2 |
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3- | - | - | -2.39 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.57→42.09 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 264 | 0 | 8 | 47 | 319 |
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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_d0.021 | 0.02 | 274 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg2.313 | 1.982 | 366 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.276 | 5 | 30 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg39.985 | 25 | 14 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg18.081 | 15 | 55 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg5.421 | 15 | 2 | X-RAY DIFFRACTION | r_chiral_restr0.147 | 0.2 | 42 | X-RAY DIFFRACTION | r_gen_planes_refined0.013 | 0.02 | 194 | 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_it | | | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it | | | X-RAY DIFFRACTION | r_scbond_it | | | X-RAY DIFFRACTION | r_scangle_it | | | 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: 1.57→1.612 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.37 | 43 | - |
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Rwork | 0.312 | 410 | - |
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obs | - | 453 | 94.97 % |
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精密化 TLS | 手法: refined / Origin x: -21.247 Å / Origin y: 7.011 Å / Origin z: 11.626 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0719 Å2 | 0.0282 Å2 | 0.0053 Å2 | - | 0.0176 Å2 | 0.0128 Å2 | - | - | 0.045 Å2 |
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L | 0.3028 °2 | 0.0757 °2 | -1.0561 °2 | - | 0.1971 °2 | -0.3863 °2 | - | - | 8.0528 °2 |
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S | 0.0156 Å ° | 0.0148 Å ° | 0.0427 Å ° | -0.0185 Å ° | -0.0236 Å ° | 0.001 Å ° | 0.4228 Å ° | 0.2 Å ° | 0.008 Å ° |
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