ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | 直接法 | | 位相決定 | | REFMAC | refmac_5.5.0109精密化 | | PDB_EXTRACT | 3.1 | データ抽出 | | HKL-2000 | | データ収集 | | SOLVE | | 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: 2.8→42.51 Å / Cor.coef. Fo:Fc: 0.938 / Cor.coef. Fo:Fc free: 0.922 / Occupancy max: 1 / Occupancy min: 1 / SU B: 33.49 / SU ML: 0.293 / 交差検証法: THROUGHOUT / ESU R: 0.761 / ESU R Free: 0.354 / 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 | 0.26508 | 2354 | 5.1 % | RANDOM |
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Rwork | 0.22807 | - | - | - |
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obs | 0.22994 | 43724 | 93.17 % | - |
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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: 92.053 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.64 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.89 Å2 | 0 Å2 |
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3- | - | - | -1.53 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.8→42.51 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 9172 | 0 | 0 | 7 | 9179 |
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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_d0.008 | 0.022 | 9382 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.161 | 1.955 | 12718 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.644 | 5 | 1180 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.84 | 23.716 | 436 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg19.758 | 15 | 1566 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg16.829 | 15 | 74 | X-RAY DIFFRACTION | r_chiral_restr0.086 | 0.2 | 1394 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.021 | 7194 | 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_it0.662 | 1.5 | 5870 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.218 | 2 | 9436 | X-RAY DIFFRACTION | r_scbond_it0.988 | 3 | 3512 | X-RAY DIFFRACTION | r_scangle_it1.769 | 4.5 | 3282 | 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: 2.8→2.872 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.426 | 182 | - |
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Rwork | 0.358 | 3216 | - |
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obs | - | - | 94.31 % |
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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 | 3.5766 | -1.0426 | 1.2074 | -2.4071 | -2.7325 | 7.7307 | -1.1817 | -0.3058 | -0.2134 | -0.4293 | 0.5294 | -0.2547 | 0.6518 | 0.8127 | 0.6523 | 0.9544 | 0.7158 | 0.0302 | 0.542 | -0.1734 | 1.4093 | 6.8028 | 37.1924 | 90.5722 | 2 | 1.3347 | -0.9262 | 0.2554 | 0.4142 | -0.3619 | 3.2114 | 0.0042 | 0.2211 | 0.0086 | 0.0373 | -0.2205 | 0.0525 | 0.5103 | -0.4342 | 0.2163 | 0.5719 | -0.08 | 0.0396 | 0.5104 | -0.0794 | 1.2064 | -11.0802 | 43.6866 | 45.6024 | 3 | 0.8464 | -0.1555 | -0.672 | 1.0309 | 0.6985 | 0.4758 | 0.2657 | 0.0379 | 0.3792 | -0.1183 | -0.0197 | -0.1212 | 0.0672 | -0.145 | -0.246 | 0.5703 | -0.0027 | 0.0836 | 0.4829 | 0.0323 | 1.2471 | 4.2299 | 55.7268 | 42.4352 | 4 | 1.5528 | -0.7472 | 0.5511 | 1.73 | 1.6521 | 2.3522 | 0.2552 | 0.1614 | 0.1811 | -0.5806 | -0.3214 | 0.1357 | -0.3474 | -0.1982 | 0.0662 | 0.6797 | 0.0586 | -0.0135 | 0.5337 | 0.0441 | 1.0408 | 1.0317 | 51.556 | 18.2377 | 5 | 0.9857 | -0.4014 | -1.0751 | 0.5409 | 0.6582 | 1.7069 | 0.1172 | 0.0216 | 0.081 | 0.0443 | -0.0069 | -0.0445 | 0.1869 | 0.1316 | -0.1103 | 0.5663 | 0.0795 | 0.003 | 0.5498 | 0.0276 | 1.1528 | 11.8936 | 43.5487 | 36.3963 | 6 | 2.5486 | -0.8954 | -2.5008 | 0.8155 | -3.827 | 7.6825 | 0.2878 | 0.1789 | 0.5349 | 0.051 | -0.9217 | -0.3918 | 1.4442 | 1.1462 | 0.6339 | 0.4219 | 0.2166 | 0.098 | 0.938 | 0.1556 | 1.1944 | 30.4055 | 85.9343 | 44.6885 | 7 | 1.0038 | -0.9865 | -0.3803 | 0.6974 | -0.4625 | 3.003 | -0.2222 | -0.0878 | -0.0618 | 0.1417 | 0.2003 | -0.0012 | -0.4805 | 0.0734 | 0.022 | 0.5624 | -0.0721 | -0.0542 | 0.4842 | 0.0232 | 1.1753 | 13.0388 | 96.18 | 88.4282 | 8 | 1.2911 | 0.318 | 1.1619 | 0.0548 | -0.0617 | 0.3242 | 0.2503 | -0.2131 | -0.4894 | 0.0362 | 0.1143 | 0.1124 | 0.0036 | -0.0801 | -0.3646 | 0.5248 | -0.0594 | -0.105 | 0.4911 | 0.142 | 1.4349 | 15.2192 | 70.5316 | 95.0583 | 9 | 1.7024 | 0.6025 | 0.2011 | 0.9593 | 0.191 | 1.0966 | 0.0378 | -0.4869 | -0.0298 | 0.0618 | 0.0745 | 0.2781 | 0.0244 | -0.0492 | -0.1124 | 0.474 | -0.0778 | -0.0308 | 0.6063 | 0.1021 | 1.2149 | 15.1876 | 82.2325 | 117.5622 | 10 | 0.8169 | -0.504 | 0.8863 | 0.2907 | -0.5783 | 3.0916 | 0.0612 | -0.0094 | -0.1014 | -0.2251 | 0.1444 | 0.0366 | 0.1417 | 0.6547 | -0.2056 | 0.3664 | 0.0004 | -0.0836 | 0.6482 | -0.0189 | 1.3197 | 27.8653 | 77.1372 | 99.1062 |
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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 | A12 - 35 | 2 | X-RAY DIFFRACTION | 2 | A36 - 176 | 3 | X-RAY DIFFRACTION | 3 | A177 - 324 | 4 | X-RAY DIFFRACTION | 4 | A325 - 458 | 5 | X-RAY DIFFRACTION | 5 | A459 - 602 | 6 | X-RAY DIFFRACTION | 6 | B12 - 35 | 7 | X-RAY DIFFRACTION | 7 | B36 - 204 | 8 | X-RAY DIFFRACTION | 8 | B205 - 324 | 9 | X-RAY DIFFRACTION | 9 | B325 - 452 | 10 | X-RAY DIFFRACTION | 10 | B453 - 602 | | | | | | | | | | |
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