ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.1.24精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | |
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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→46.11 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.923 / SU B: 5.42 / SU ML: 0.151 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.223 / ESU R Free: 0.193 / 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 | 0.26828 | 1701 | 5 % | RANDOM |
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Rwork | 0.21985 | - | - | - |
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obs | 0.22232 | 32107 | 97.78 % | - |
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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: 21.407 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.09 Å2 | 0 Å2 | -0.08 Å2 |
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2- | - | 0.08 Å2 | 0 Å2 |
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3- | - | - | 0.02 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→46.11 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3866 | 0 | 0 | 100 | 3966 |
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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 | 0.021 | 3962 | X-RAY DIFFRACTION | r_bond_other_d0.003 | 0.02 | 3502 | X-RAY DIFFRACTION | r_angle_refined_deg1.646 | 1.953 | 5346 | X-RAY DIFFRACTION | r_angle_other_deg0.931 | 3 | 8182 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.992 | 5 | 468 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.118 | 0.2 | 554 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.02 | 4396 | X-RAY DIFFRACTION | r_gen_planes_other0.007 | 0.02 | 830 | X-RAY DIFFRACTION | r_nbd_refined0.221 | 0.2 | 780 | X-RAY DIFFRACTION | r_nbd_other0.245 | 0.2 | 4037 | X-RAY DIFFRACTION | r_nbtor_other0.092 | 0.2 | 2323 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.208 | 0.2 | 116 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.191 | 0.2 | 14 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.271 | 0.2 | 52 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.36 | 0.2 | 5 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_mcbond_it0.945 | 1.5 | 2340 | X-RAY DIFFRACTION | r_mcangle_it1.759 | 2 | 3778 | X-RAY DIFFRACTION | r_scbond_it2.414 | 3 | 1622 | X-RAY DIFFRACTION | r_scangle_it3.895 | 4.5 | 1568 | 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→2.052 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.324 | 103 |
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Rwork | 0.268 | 2150 |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 3.8302 | 0.7878 | -1.0668 | 2.3477 | -0.1856 | 2.0401 | 0.1451 | 0.1969 | -0.2751 | -0.0002 | -0.0516 | 0.1729 | 0.0573 | -0.1961 | -0.0935 | 0.1761 | 0.0399 | -0.1052 | 0.2223 | -0.0447 | 0.2116 | 0.3824 | -30.6009 | 18.6055 | 2 | 1.7937 | -0.0288 | -1.4578 | 2.9338 | -0.1646 | 3.3361 | -0.2637 | 0.0648 | 0.006 | -0.0496 | 0.0688 | 0.1168 | 0.0248 | 0.0042 | 0.195 | 0.1992 | 0.0297 | -0.076 | 0.2439 | -0.0272 | 0.1575 | 14.2365 | -37.4592 | -0.5268 | 3 | 3.8755 | 0.269 | -1.6692 | 3.6218 | 0.7807 | 3.4553 | 0.536 | -0.1442 | 0.8161 | 0.3074 | -0.095 | 0.0608 | -0.5006 | 0.0947 | -0.441 | 0.255 | -0.0422 | 0.161 | 0.0787 | -0.0707 | 0.2876 | 7.024 | -9.9125 | 25.9099 | 4 | 3.8335 | 0.9201 | -2.4551 | 3.1231 | -0.4387 | 3.3633 | -0.5343 | -0.2782 | -0.6435 | 0.0407 | 0.1139 | -0.206 | 0.5398 | 0.2361 | 0.4204 | 0.3871 | 0.1318 | 0.2371 | 0.0763 | 0.0514 | 0.2464 | 18.3839 | -60.2143 | 1.2065 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | AA3 - 145 | 2 - 144 | 2 | X-RAY DIFFRACTION | 2 | CC3 - 145 | 2 - 144 | 3 | X-RAY DIFFRACTION | 3 | BB64 - 155 | 15 - 106 | 4 | X-RAY DIFFRACTION | 4 | DD64 - 155 | 15 - 106 | | | | | | | | |
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精密化 | *PLUS 最高解像度: 2 Å / 最低解像度: 54 Å / Rfactor Rfree: 0.269 / Rfactor Rwork: 0.219 |
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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_d0.017 | X-RAY DIFFRACTION | r_angle_d | X-RAY DIFFRACTION | r_angle_deg1.65 | | | |
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LS精密化 シェル | *PLUS Rfactor Rfree: 0.323 / Rfactor Rwork: 0.272 |
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