ソフトウェア | 名称 | バージョン | 分類 |
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DENZO | | データ削減 | SCALEPACK | | データスケーリング | SHARP | | 位相決定 | SOLOMON | | 位相決定 | REFMAC | 5.2.0001精密化 | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2.05→32.34 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.94 / SU B: 7.85 / SU ML: 0.108 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.169 / ESU R Free: 0.155 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.21244 | 1336 | 5 % | RANDOM |
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Rwork | 0.16804 | - | - | - |
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obs | 0.17021 | 25186 | 94.87 % | - |
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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: 20.751 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.49 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 1.49 Å2 | 0 Å2 |
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3- | - | - | -2.99 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.05→32.34 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2737 | 0 | 0 | 212 | 2949 |
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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_d0.016 | 0.022 | 2861 | X-RAY DIFFRACTION | r_angle_refined_deg1.433 | 1.912 | 3884 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.59 | 5 | 324 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.613 | 23.4 | 150 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.488 | 15 | 491 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.087 | 15 | 19 | X-RAY DIFFRACTION | r_chiral_restr0.103 | 0.2 | 399 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.02 | 2211 | X-RAY DIFFRACTION | r_nbd_refined0.198 | 0.2 | 1368 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.159 | 0.2 | 244 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.242 | 0.2 | 21 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.16 | 0.2 | 5 | X-RAY DIFFRACTION | r_mcbond_it2.075 | 3 | 1678 | X-RAY DIFFRACTION | r_mcangle_it2.967 | 5 | 2662 | X-RAY DIFFRACTION | r_scbond_it5.473 | 8 | 1398 | X-RAY DIFFRACTION | r_scangle_it7.209 | 11 | 1222 | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.05→2.103 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.192 | 69 | 4.68 % |
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Rwork | 0.195 | 1405 | - |
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精密化 TLS | 手法: refined / Origin x: 7.864 Å / Origin y: 26.646 Å / Origin z: 47.722 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0505 Å2 | -0.0335 Å2 | 0.0072 Å2 | - | 0.0212 Å2 | 0.0157 Å2 | - | - | 0.0761 Å2 |
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L | 0.5077 °2 | 0.1897 °2 | -0.3738 °2 | - | 0.6271 °2 | -0.7043 °2 | - | - | 3.6131 °2 |
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S | -0.0493 Å ° | -0.0042 Å ° | -0.0197 Å ° | -0.0303 Å ° | 0.0039 Å ° | -0.0145 Å ° | 0.2778 Å ° | -0.0023 Å ° | 0.0454 Å ° |
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精密化 TLSグループ | Selection: ALL |
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