ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0158精密化 | PDB_EXTRACT | 3.1 | データ抽出 | XDS | | データ削減 | SCALA | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 6KSI 解像度: 2.59→48.81 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.902 / Occupancy max: 1 / Occupancy min: 1 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.294 / ESU R Free: 0.235 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2675 | 2901 | 5 % | RANDOM |
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Rwork | 0.2493 | 55105 | - | - |
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obs | 0.2503 | 58006 | 99.8 % | - |
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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 max: 142.39 Å2 / Biso mean: 65.5405 Å2 / Biso min: 30 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.6 Å2 | -0.3 Å2 | 0 Å2 |
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2- | - | -0.6 Å2 | 0 Å2 |
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3- | - | - | 1.94 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.59→48.81 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6046 | 0 | 58 | 12 | 6116 |
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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_d0.018 | 0.019 | 6259 | X-RAY DIFFRACTION | r_bond_other_d0 | 0.02 | 5603 | X-RAY DIFFRACTION | r_angle_refined_deg2.122 | 1.936 | 8471 | X-RAY DIFFRACTION | r_angle_other_deg3.93 | 3 | 13022 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.474 | 5 | 762 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.799 | 24.183 | 306 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg22.649 | 15 | 994 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg24.951 | 15 | 30 | X-RAY DIFFRACTION | r_chiral_restr0.175 | 0.2 | 876 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.021 | 7052 | X-RAY DIFFRACTION | r_gen_planes_other0.01 | 0.02 | 1326 | X-RAY DIFFRACTION | r_mcbond_it4.314 | 6.393 | 3054 | X-RAY DIFFRACTION | r_mcbond_other4.312 | 6.392 | 3053 | X-RAY DIFFRACTION | r_mcangle_it6.2 | 9.585 | 3814 | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.591→2.658 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.366 | 206 | - |
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Rwork | 0.409 | 3902 | - |
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all | - | 4108 | - |
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obs | - | - | 97.69 % |
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精密化 TLS | L11: 0 °2 / L12: 0 °2 / L13: 0 °2 / L22: 0 °2 / L23: 0 °2 / L33: 0 °2 / S11: 0 Å ° / S12: 0 Å ° / S13: 0 Å ° / S21: 0 Å ° / S22: 0 Å ° / S23: 0 Å ° / S31: 0 Å ° / S32: 0 Å ° / S33: 0 Å ° / T11: 0 Å2 / T12: 0 Å2 / T13: 0 Å2 / T22: 0 Å2 / T23: 0 Å2 / T33: 0 Å2 / 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | -58.002 | 51.691 | -1.969 | 2 | -64.445 | 63.904 | -7.812 | 3 | -61.984 | 34.139 | 5.925 | 4 | -25.542 | 83.759 | -11.925 | 5 | -24.197 | 88.328 | 2.31 | 6 | -15.816 | 74.959 | -26.64 | 7 | -47.343 | 71.284 | -4.324 | 8 | -29.122 | 66.105 | -8.884 | 9 | -45.521 | 62.935 | -8.569 |
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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 | A4 - 385 | 2 | X-RAY DIFFRACTION | 2 | A401 | 3 | X-RAY DIFFRACTION | 3 | A402 | 4 | X-RAY DIFFRACTION | 4 | B4 - 385 | 5 | X-RAY DIFFRACTION | 5 | B401 | 6 | X-RAY DIFFRACTION | 6 | B402 | 7 | X-RAY DIFFRACTION | 7 | A501 - 507 | 8 | X-RAY DIFFRACTION | 7 | B501 - 505 | 9 | X-RAY DIFFRACTION | 8 | A403 | 10 | X-RAY DIFFRACTION | 8 | B403 - 404 | 11 | X-RAY DIFFRACTION | 9 | A404 | 12 | X-RAY DIFFRACTION | 9 | B405 | | | | | | | | | | | | |
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