ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0005精密化 | HKL-2000 | | データ削減 | SCALEPACK | | データスケーリング | HKL-3000 | | 位相決定 | SHELXE | | モデル構築 | SOLVE | | 位相決定 | RESOLVE | | 位相決定 | ARP/wARP | | モデル構築 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.1→50 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.938 / SU B: 6.732 / SU ML: 0.096 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.157 / ESU R Free: 0.146 / 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 | 0.20356 | 3981 | 5 % | RANDOM |
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Rwork | 0.16242 | - | - | - |
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all | 0.16449 | 75128 | - | - |
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obs | 0.16242 | 75128 | 98.97 % | - |
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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: MASK |
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原子変位パラメータ | Biso mean: 19.171 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.91 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.06 Å2 | 0 Å2 |
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3- | - | - | -0.98 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.1→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 7523 | 0 | 36 | 796 | 8355 |
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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_d0.017 | 0.022 | 7740 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.527 | 1.971 | 10504 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.594 | 5 | 1001 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg39.016 | 23.846 | 338 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.341 | 15 | 1315 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg19.986 | 15 | 64 | X-RAY DIFFRACTION | r_chiral_restr0.103 | 0.2 | 1218 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 5874 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.206 | 0.2 | 3887 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.301 | 0.2 | 5302 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.157 | 0.2 | 754 | 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_refined0.229 | 0.2 | 52 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.274 | 0.2 | 28 | 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_it1.136 | 1.5 | 5129 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.305 | 2 | 8005 | X-RAY DIFFRACTION | r_scbond_it2.864 | 3 | 2876 | X-RAY DIFFRACTION | r_scangle_it4.156 | 4.5 | 2492 | 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: 2.101→2.155 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.274 | 273 | - |
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Rwork | 0.193 | 5276 | - |
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obs | - | - | 95.66 % |
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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 | 0.1854 | -0.0619 | 0.1518 | 0.3632 | -0.1789 | 0.7387 | 0.0163 | -0.1888 | -0.0735 | 0.0603 | -0.0457 | 0.0232 | 0.0637 | -0.157 | 0.0294 | -0.0029 | -0.0092 | -0.0042 | 0.077 | 0.0165 | -0.0616 | 50.579 | 10.114 | 55.429 | 2 | 0.1042 | 0.0446 | -0.3504 | 0.1331 | 0.0448 | 1.5109 | -0.0526 | -0.1775 | 0.1215 | 0.0701 | -0.0453 | -0.126 | -0.208 | 0.342 | 0.0979 | 0.0036 | -0.0395 | -0.0675 | 0.1027 | 0.0044 | 0.0381 | 70.063 | 23.928 | 46.175 | 3 | 0.8523 | -0.3213 | 0.1417 | 0.821 | 0.0842 | 0.5449 | 0.0286 | -0.0021 | -0.1297 | -0.012 | -0.0498 | -0.0971 | 0.1371 | 0.0801 | 0.0212 | -0.0111 | 0.0295 | 0.01 | 0.0097 | 0.0114 | 0.0103 | 71.235 | 7.96 | 26.417 | 4 | 0.4994 | -0.0757 | 0.4657 | 0.7261 | -0.2347 | 1.2475 | -0.1647 | 0.1195 | 0.1655 | -0.1083 | -0.0489 | -0.1194 | -0.2112 | 0.2164 | 0.2137 | 0.0736 | -0.0354 | -0.0604 | -0.0558 | 0.0325 | -0.0077 | 54.209 | 34.252 | 11.495 | 5 | 0.5032 | -0.1504 | 0.1204 | 0.8569 | -0.4976 | 0.4027 | 0.0023 | -0.0496 | -0.0567 | -0.1215 | 0.0627 | 0.1441 | -0.0148 | -0.3487 | -0.0651 | 0.0319 | -0.0118 | -0.0398 | 0.0987 | -0.0298 | -0.0061 | 35.105 | 19.777 | 20.5 | 6 | 0.9374 | -0.3343 | 0.4557 | 0.7944 | 0.1161 | 0.76 | 0.0822 | 0.0925 | -0.1221 | -0.1622 | -0.0207 | -0.0637 | 0.1257 | 0.0139 | -0.0615 | 0.0471 | -0.0071 | -0.0136 | -0.0447 | -0.024 | 0.0028 | 51.407 | 0.329 | 22.131 |
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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 | AA5 - 222 | 5 - 222 | 2 | X-RAY DIFFRACTION | 2 | AA223 - 352 | 223 - 352 | 3 | X-RAY DIFFRACTION | 3 | AA353 - 497 | 353 - 497 | 4 | X-RAY DIFFRACTION | 4 | BB5 - 222 | 5 - 222 | 5 | X-RAY DIFFRACTION | 5 | BB223 - 352 | 223 - 352 | 6 | X-RAY DIFFRACTION | 6 | BB353 - 497 | 353 - 497 | | | | | | | | | | | | |
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