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 | | PHASER | | 位相決定 | | REFMAC | 5.4.0069精密化 | | PDB_EXTRACT | 3.1 | データ抽出 | | HKL-2000 | | データ収集 | | HKL-2000 | | データ削減 | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.35→9.93 Å / Cor.coef. Fo:Fc: 0.944 / Cor.coef. Fo:Fc free: 0.922 / Occupancy max: 1 / Occupancy min: 1 / SU B: 20.793 / SU ML: 0.241 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.279 / 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 | 0.2773 | 880 | 5.1 % | RANDOM |
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Rwork | 0.2265 | - | - | - |
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obs | 0.229 | 16389 | 97.19 % | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso max: 100.92 Å2 / Biso mean: 77.65 Å2 / Biso min: 2 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.31 Å2 | -0.21 Å2 | -0.18 Å2 |
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2- | - | 0.2 Å2 | 0.02 Å2 |
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3- | - | - | 0.11 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.35→9.93 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1435 | 1300 | 5 | 108 | 2848 |
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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_d0.016 | 0.021 | 2928 | X-RAY DIFFRACTION | r_bond_other_d0.004 | 0.02 | 1660 | X-RAY DIFFRACTION | r_angle_refined_deg1.94 | 2.503 | 4215 | X-RAY DIFFRACTION | r_angle_other_deg1.641 | 3 | 4057 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.53 | 5 | 170 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg31.585 | 22.179 | 78 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg22.198 | 15 | 266 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg22.872 | 15 | 19 | X-RAY DIFFRACTION | r_chiral_restr0.104 | 0.2 | 453 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 2291 | X-RAY DIFFRACTION | r_gen_planes_other0.003 | 0.02 | 464 | X-RAY DIFFRACTION | r_mcbond_it1.473 | 2 | 858 | X-RAY DIFFRACTION | r_mcbond_other0.245 | 2 | 345 | X-RAY DIFFRACTION | r_mcangle_it2.557 | 3 | 1373 | X-RAY DIFFRACTION | r_scbond_it1.273 | 2 | 2070 | X-RAY DIFFRACTION | r_scangle_it2.073 | 3 | 2842 | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | Dom-ID: 1 / Auth asym-ID: A / Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION 数 | タイプ | Rms dev position (Å) | Weight position |
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485 | TIGHT POSITIONAL0.03 | 0.05 | 721 | MEDIUM POSITIONAL0.07 | 0.5 | 485 | TIGHT THERMAL0.13 | 0.5 | 721 | MEDIUM THERMAL0.09 | 2 | | | | |
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LS精密化 シェル | 解像度: 2.35→2.408 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.354 | 61 | - |
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Rwork | 0.312 | 1091 | - |
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all | - | 1152 | - |
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obs | - | - | 92.31 % |
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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 | 0.0017 | -0.0243 | -0.0801 | 0.3745 | 0.9637 | 6.5049 | -0.119 | 0.0381 | -0.0078 | 0.0104 | 0.0174 | 0.0693 | -0.0404 | 0.116 | 0.1017 | 0.2132 | 0.1691 | 0.1122 | 0.0381 | -0.0916 | 0.0917 | -7.367 | -1.646 | 8.829 | 2 | 0.2965 | -0.3116 | -0.436 | 0.3322 | 0.5875 | 4.0979 | -0.037 | -0.0659 | -0.191 | 0.2067 | -0.0034 | 0.0045 | 0.5442 | -0.0057 | 0.0404 | 0.2722 | 0.096 | 0.122 | -0.1216 | 0.0548 | 0.1008 | 10.903 | -11.561 | -1.568 | 3 | 21.2686 | -5.1933 | 12.7894 | 8.4661 | 3.6809 | 14.1217 | 0.2827 | -0.1217 | -1.9781 | 1.4839 | -1.2556 | 0.3203 | 4.863 | 4.9085 | 0.9728 | 1.0193 | -0.192 | 0.1311 | 0.6373 | -0.1482 | 0.5324 | -0.574 | -9.803 | 21.061 |
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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 | A10 - 91 | 2 | X-RAY DIFFRACTION | 1 | B10 - 91 | 3 | X-RAY DIFFRACTION | 2 | C1 - 16 | 4 | X-RAY DIFFRACTION | 2 | E1 - 16 | 5 | X-RAY DIFFRACTION | 2 | D1 - 16 | 6 | X-RAY DIFFRACTION | 2 | F1 - 16 | 7 | X-RAY DIFFRACTION | 3 | G18 - 22 | 8 | X-RAY DIFFRACTION | 3 | B102 | | | | | | | | |
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