ソフトウェア | 名称 | バージョン | 分類 |
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SBC-Collect | | データ収集 | HKL-3000 | | 位相決定 | SHELXD | | 位相決定 | SHELXE | | モデル構築 | MLPHARE | | 位相決定 | 直接法 | | モデル構築 | RESOLVE | | モデル構築 | Coot | | モデル構築 | ARP/wARP | | モデル構築 | REFMAC | 5.5.0102精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | 直接法 | | 位相決定 | RESOLVE | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.15→50 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.928 / SU B: 13.05 / SU ML: 0.155 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.293 / ESU R Free: 0.221 / 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 | 0.25609 | 746 | 5 % | RANDOM |
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Rwork | 0.20936 | - | - | - |
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all | 0.21167 | 15000 | - | - |
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obs | 0.21167 | 15000 | 99.72 % | - |
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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: 28.209 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.26 Å2 | -0.13 Å2 | 0 Å2 |
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2- | - | -0.26 Å2 | 0 Å2 |
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3- | - | - | 0.39 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.15→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1981 | 0 | 4 | 142 | 2127 |
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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 | 0.022 | 2113 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.431 | 1.986 | 2879 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.164 | 5 | 279 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg38.085 | 23.407 | 91 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.859 | 15 | 361 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg19.372 | 15 | 20 | X-RAY DIFFRACTION | r_chiral_restr0.103 | 0.2 | 334 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.021 | 1616 | 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_it0.803 | 1.5 | 1361 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.462 | 2 | 2172 | X-RAY DIFFRACTION | r_scbond_it2.326 | 3 | 752 | X-RAY DIFFRACTION | r_scangle_it3.875 | 4.5 | 707 | 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: 2.151→2.207 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.247 | 58 | - |
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Rwork | 0.227 | 1038 | - |
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obs | - | 1096 | 99.64 % |
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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 | 0.3949 | -0.6423 | -0.4523 | 1.055 | 0.7308 | 0.5267 | -0.0163 | 0.2618 | -0.3105 | 0.1176 | -0.3912 | 0.5224 | -0.0327 | -0.2784 | 0.4076 | 0.6884 | 0.0806 | -0.0973 | 0.5734 | 0.0393 | 0.6979 | -19.5014 | 71.2621 | -2.3323 | 2 | 2.2692 | -1.399 | -0.3505 | 5.2842 | 1.1805 | 1.5365 | 0.0913 | 0.1529 | -0.2322 | -0.0256 | -0.2328 | 0.3045 | 0.1505 | -0.2461 | 0.1415 | 0.0463 | -0.0706 | 0.0184 | 0.1624 | -0.0745 | 0.068 | -19.0688 | 50.5718 | 0.9048 | 3 | 7.0916 | -0.3302 | -2.0668 | 3.0616 | -1.5644 | 4.7383 | 0.0553 | 0.4444 | -0.068 | -0.4915 | -0.0932 | -0.0203 | 0.1463 | -0.2764 | 0.0379 | 0.0966 | -0.0242 | 0.0064 | 0.1838 | -0.0154 | 0.0089 | -7.4262 | 61.0358 | -7.6587 | 4 | 4.4563 | 0.2922 | -1.2535 | 2.2542 | -0.656 | 0.5225 | 0.1741 | -0.3763 | 0.0954 | 0.1109 | -0.1731 | -0.1139 | -0.0741 | 0.0824 | -0.0009 | 0.044 | -0.0328 | -0.0142 | 0.2252 | -0.0056 | 0.0399 | -11.137 | 63.4301 | 8.3106 | 5 | 0.0191 | -0.2207 | 0.4741 | 4.6401 | -10.2318 | 22.5865 | 0.18 | 0.0014 | -0.0965 | -0.217 | 0.4502 | 0.3878 | 0.4063 | -0.6779 | -0.6302 | 0.5501 | -0.1304 | 0.0476 | 0.7819 | -0.4746 | 1.4572 | -32.2553 | 70.1321 | -0.2446 | 6 | 1.4802 | -0.951 | 0.2809 | 4.1791 | 0.8983 | 2.4145 | -0.0015 | 0.2039 | 0.1881 | 0.3915 | -0.0421 | -0.0052 | -0.3963 | 0.2315 | 0.0435 | 0.2946 | -0.098 | 0.1113 | 0.0829 | -0.0042 | 0.1883 | -28.0949 | 79.325 | 17.9858 | 7 | 2.3261 | -2.0179 | 1.1618 | 2.2355 | -2.1969 | 9.1833 | 0.1436 | 0.4129 | 0.1227 | -0.1973 | -0.1353 | 0.4166 | -0.2205 | -0.7899 | -0.0084 | 0.4383 | 0.0054 | -0.1049 | 0.3177 | 0.0984 | 0.8719 | -42.0596 | 78.5969 | 7.6047 | 8 | 7.6375 | -0.739 | 1.6906 | 1.8185 | 1.3843 | 3.2565 | 0.0487 | -0.1313 | -0.2783 | -0.0193 | -0.0632 | 0.2994 | 0.004 | -0.0585 | 0.0144 | 0.062 | -0.0419 | 0.0717 | 0.0746 | -0.0244 | 0.2035 | -35.6057 | 65.5927 | 13.5355 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A137 - 142 | 2 | X-RAY DIFFRACTION | 2 | A143 - 213 | 3 | X-RAY DIFFRACTION | 3 | A214 - 233 | 4 | X-RAY DIFFRACTION | 4 | A234 - 266 | 5 | X-RAY DIFFRACTION | 5 | B137 - 142 | 6 | X-RAY DIFFRACTION | 6 | B143 - 213 | 7 | X-RAY DIFFRACTION | 7 | B214 - 233 | 8 | X-RAY DIFFRACTION | 8 | B234 - 266 | | | | | | | | |
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