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 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | MOLREP | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.5→20 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.928 / SU B: 34.378 / SU ML: 0.358 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.343 / 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 | 0.25617 | 1047 | 5 % | RANDOM |
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Rwork | 0.18739 | - | - | - |
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all | 0.19091 | 19700 | - | - |
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obs | 0.19091 | 19700 | - | - |
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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: 40.928 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.94 Å2 | 1.47 Å2 | 0 Å2 |
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2- | - | 2.94 Å2 | 0 Å2 |
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3- | - | - | -4.41 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.5→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5084 | 0 | 30 | 54 | 5168 |
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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_d0.013 | 0.022 | 5216 | X-RAY DIFFRACTION | r_angle_refined_deg1.33 | 1.973 | 7126 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.004 | 5 | 696 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg40.182 | 24.667 | 180 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg20.752 | 15 | 802 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.693 | 15 | 24 | X-RAY DIFFRACTION | r_chiral_restr0.093 | 0.2 | 846 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 3890 | X-RAY DIFFRACTION | r_nbd_refined0.22 | 0.2 | 2540 | X-RAY DIFFRACTION | r_nbtor_refined0.305 | 0.2 | 3572 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.165 | 0.2 | 192 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.16 | 0.2 | 27 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.144 | 0.2 | 4 | X-RAY DIFFRACTION | r_mcbond_it0.362 | 1.5 | 3521 | X-RAY DIFFRACTION | r_mcangle_it0.635 | 2 | 5562 | X-RAY DIFFRACTION | r_scbond_it0.949 | 3 | 1877 | X-RAY DIFFRACTION | r_scangle_it1.491 | 4.5 | 1564 | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | Dom-ID: 1 / Auth asym-ID: A / Ens-ID: 1 / 数: 2557 / Refine-ID: X-RAY DIFFRACTION タイプ | Rms dev position (Å) | Weight position |
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medium positional0.41 | 0.5 | medium thermal0.38 | 2 | | |
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LS精密化 シェル | 解像度: 2.502→2.567 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.384 | 50 | - |
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Rwork | 0.316 | 836 | - |
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obs | - | - | 53.21 % |
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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 | 4.139 | -1.9009 | 0.278 | 4.4552 | 0.0819 | 15.5167 | 0.1604 | 0.6021 | 0.278 | -1.0402 | -0.053 | 0.437 | -1.9003 | -1.1206 | -0.1074 | 0.8697 | 0.1976 | -0.0089 | 0.1997 | 0.0465 | 0.1239 | -10.167 | 56.155 | -19.929 | 2 | 2.1948 | -0.3677 | -0.1387 | 2.9977 | 1.5516 | 6.6572 | 0.1656 | 0.2409 | -0.0957 | -0.1017 | 0.138 | -0.0953 | 0.6328 | 0.6005 | -0.3036 | 0.2387 | 0.2085 | -0.0735 | 0.1169 | -0.0913 | -0.073 | -2.557 | 33.394 | -12.529 | 3 | 8.2687 | -1.2773 | -2.6033 | 2.6911 | 0.0433 | 10.3196 | 0.043 | -1.1289 | -0.0033 | 0.6885 | 0.0261 | 0.7301 | 0.6284 | -0.9549 | -0.0691 | 0.4605 | -0.1086 | 0.1071 | 0.47 | -0.0516 | 0.1549 | -18.293 | 36.422 | 18.99 | 4 | 1.7277 | 0.4326 | -0.2675 | 2.6301 | 1.8113 | 6.8251 | 0.2833 | -0.4918 | 0.1055 | -0.0068 | 0.2652 | -0.0653 | -0.5835 | 1.0902 | -0.5485 | 0.1772 | -0.0574 | 0.1033 | 0.3766 | -0.1764 | -0.0485 | 1.605 | 51.845 | 13.152 |
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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 | AA85 - 164 | 85 - 164 | 2 | X-RAY DIFFRACTION | 1 | BB339 - 358 | 339 - 358 | 3 | X-RAY DIFFRACTION | 2 | AA10 - 84 | 10 - 84 | 4 | X-RAY DIFFRACTION | 2 | AA165 - 338 | 165 - 338 | 5 | X-RAY DIFFRACTION | 3 | BB85 - 164 | 85 - 164 | 6 | X-RAY DIFFRACTION | 3 | AA339 - 358 | 339 - 358 | 7 | X-RAY DIFFRACTION | 4 | BB10 - 84 | 10 - 84 | 8 | X-RAY DIFFRACTION | 4 | BB165 - 338 | 165 - 338 | | | | | | | | | | | | | | | | |
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