ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0019精密化 | SBC-Collect | | データ収集 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | HKL-3000 | | 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: 1.81→50 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.942 / SU B: 4.602 / SU ML: 0.075 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.123 / ESU R Free: 0.118 / 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 | 0.20591 | 5538 | 5 % | RANDOM |
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Rwork | 0.16705 | - | - | - |
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all | 0.169 | 110556 | - | - |
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obs | 0.169 | 110556 | 98.74 % | - |
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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: 22.053 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.28 Å2 | 0 Å2 | -0.38 Å2 |
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2- | - | -0.49 Å2 | 0 Å2 |
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3- | - | - | -0.05 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.81→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 8943 | 0 | 9 | 1032 | 9984 |
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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_d0.014 | 0.022 | 9405 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.323 | 1.963 | 12792 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.693 | 5 | 1158 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg27.402 | 22.067 | 445 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.39 | 15 | 1612 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg15.778 | 15 | 95 | X-RAY DIFFRACTION | r_chiral_restr0.102 | 0.2 | 1383 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 7223 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.206 | 0.2 | 4663 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.303 | 0.2 | 6665 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.167 | 0.2 | 915 | 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_refined0.17 | 0.2 | 45 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.18 | 0.2 | 17 | 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_it0.867 | 1.5 | 5788 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.367 | 2 | 9130 | X-RAY DIFFRACTION | r_scbond_it2.233 | 3 | 4214 | X-RAY DIFFRACTION | r_scangle_it3.232 | 4.5 | 3634 | 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: 1.809→1.855 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.278 | 375 | - |
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Rwork | 0.224 | 7303 | - |
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obs | - | 7678 | 93.98 % |
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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 | 0.5156 | -0.0571 | 0.1835 | 1.2205 | 0.4809 | 0.8262 | 0.0207 | 0.1374 | 0.1083 | -0.219 | 0.0112 | -0.0478 | -0.2096 | 0.0435 | -0.0319 | 0.0035 | -0.0018 | 0.0045 | -0.0559 | 0.0354 | -0.0411 | 51.0116 | 44.2808 | 54.6039 | 2 | 0.9011 | -0.1339 | -0.0236 | 0.4325 | -0.1893 | 0.8554 | 0.032 | 0.1514 | -0.0362 | -0.1144 | 0.0036 | 0.0166 | 0.081 | 0.048 | -0.0356 | -0.0269 | 0.0045 | 0.0044 | -0.0293 | -0.0297 | -0.0629 | 53.0958 | 16.5924 | 52.5734 | 3 | 0.6449 | 0.0932 | 0.2432 | 0.4854 | 0.1201 | 1.1642 | 0.0592 | -0.0003 | -0.1305 | 0.0702 | -0.0165 | -0.0185 | 0.2191 | 0.1145 | -0.0427 | -0.0106 | 0.0235 | -0.007 | -0.0562 | 0.003 | -0.0456 | 57.5272 | 7.3559 | 78.1545 | 4 | 0.6869 | -0.1414 | 0.3733 | 1.2562 | -0.024 | 0.8416 | 0.0271 | -0.0725 | 0.0384 | 0.1261 | -0.0322 | -0.074 | -0.0239 | 0.0681 | 0.005 | -0.0304 | -0.0115 | 0.0056 | -0.0154 | -0.0101 | -0.0834 | 59.1265 | 28.4222 | 95.2841 | 5 | 0.736 | -0.016 | -0.0035 | 0.9552 | -0.2777 | 1.0742 | -0.0135 | -0.0814 | 0.2234 | 0.0794 | -0.056 | -0.0972 | -0.2471 | 0.0402 | 0.0696 | -0.0102 | -0.0102 | -0.0245 | -0.1053 | -0.0095 | 0.0179 | 54.8897 | 51.4777 | 80.4391 |
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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 | A1 - 224 | 2 | X-RAY DIFFRACTION | 2 | B1 - 224 | 3 | X-RAY DIFFRACTION | 3 | C1 - 224 | 4 | X-RAY DIFFRACTION | 4 | D1 - 224 | 5 | X-RAY DIFFRACTION | 5 | E1 - 224 | | | | | |
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