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 | SCALEPACK | | データスケーリング | SOLVE | | 位相決定 | REFMAC | 5.1.27精密化 | HKL-2000 | | データ削減 | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 1.7→49.39 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.94 / SU B: 2.264 / SU ML: 0.075 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.116 / ESU R Free: 0.113 / 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 | 0.221 | 861 | 5.2 % | RANDOM |
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Rwork | 0.184 | - | - | - |
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obs | 0.186 | 15843 | 94.36 % | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 15.5 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.21 Å2 | -0.11 Å2 | 0 Å2 |
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2- | - | -0.21 Å2 | 0 Å2 |
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3- | - | - | 0.32 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.7→49.39 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1177 | 0 | 28 | 130 | 1335 |
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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_d0.015 | 0.021 | 1251 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.611 | 1.978 | 1693 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.017 | 5 | 146 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.12 | 0.2 | 176 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 945 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.227 | 0.2 | 523 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.158 | 0.2 | 114 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.18 | 0.2 | 42 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.158 | 0.2 | 17 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_mcbond_it1.042 | 1.5 | 729 | X-RAY DIFFRACTION | r_mcangle_it1.907 | 2 | 1178 | X-RAY DIFFRACTION | r_scbond_it2.511 | 3 | 522 | X-RAY DIFFRACTION | r_scangle_it3.779 | 4.5 | 515 | 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: 1.698→1.742 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.243 | 74 |
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Rwork | 0.214 | 895 |
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精密化 TLS | 手法: refined / Origin x: 23.986 Å / Origin y: 6.416 Å / Origin z: 7.882 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.1375 Å2 | 0.0356 Å2 | -0.0212 Å2 | - | 0.1355 Å2 | -0.0139 Å2 | - | - | 0.0809 Å2 |
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L | 0.7481 °2 | -0.3628 °2 | 0.1217 °2 | - | 2.3148 °2 | -0.6373 °2 | - | - | 1.7423 °2 |
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S | 0.0557 Å ° | 0.0404 Å ° | 0.0264 Å ° | -0.0512 Å ° | -0.0192 Å ° | 0.0046 Å ° | 0.0593 Å ° | 0.0646 Å ° | -0.0365 Å ° |
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精密化 | *PLUS 最高解像度: 1.7 Å / 最低解像度: 50 Å / % reflection Rfree: 5 % / Rfactor Rfree: 0.22 / Rfactor Rwork: 0.187 |
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溶媒の処理 | *PLUS |
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原子変位パラメータ | *PLUS |
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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | r_bond_d0.015 | X-RAY DIFFRACTION | r_angle_d | X-RAY DIFFRACTION | r_angle_deg1.61 | | | |
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LS精密化 シェル | *PLUS 最高解像度: 1.7 Å / 最低解像度: 1.74 Å |
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