ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.1.24精密化 | MAR345 | | データ収集 | 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 開始モデル: Native structure 解像度: 3→20 Å / Cor.coef. Fo:Fc: 0.934 / Cor.coef. Fo:Fc free: 0.899 / SU B: 13.451 / SU ML: 0.255 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 2 / ESU R Free: 0.371 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.24 | 787 | 4 % | RANDOM |
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Rwork | 0.18606 | - | - | - |
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all | 0.193 | 19913 | - | - |
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obs | 0.1882 | 19104 | 100 % | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 27.566 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 4.62 Å2 | 2.31 Å2 | 0 Å2 |
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2- | - | 4.62 Å2 | 0 Å2 |
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3- | - | - | -6.93 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 3→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4764 | 0 | 54 | 102 | 4920 |
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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_d0.02 | 0.021 | 4952 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.833 | 1.957 | 6740 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.145 | 5 | 602 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_3_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_4_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.118 | 0.2 | 734 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 3812 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.256 | 0.2 | 2993 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.196 | 0.2 | 320 | 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_refined0.273 | 0.2 | 36 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.104 | 0.2 | 1 | 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_it0.685 | 1.5 | 2996 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.346 | 2.5 | 4850 | X-RAY DIFFRACTION | r_scbond_it3.464 | 5 | 1956 | X-RAY DIFFRACTION | r_scangle_it5.524 | 10 | 1890 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | Dom-ID: 1 / Auth asym-ID: A / Refine-ID: X-RAY DIFFRACTION Ens-ID | 数 | タイプ | Rms dev position (Å) | Weight position |
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1 | 1188 | tight positional0.08 | 0.05 | 1 | 1149 | medium positional0.35 | 0.5 | 2 | 27 | medium positional0.12 | 0.5 | 1 | 1188 | tight thermal0.56 | 1.5 | 1 | 1149 | medium thermal1.49 | 2.5 | 2 | 27 | medium thermal4.72 | 2.5 | | | | | | |
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LS精密化 シェル | 解像度: 3.001→3.077 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.331 | 63 |
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Rwork | 0.256 | 1372 |
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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 | 2.023 | 0.535 | -0.3015 | 1.1925 | 0.2264 | 5.0175 | -0.0679 | 0.1167 | 0.0065 | -0.05 | 0.1362 | 0.1868 | -0.2123 | -0.3754 | -0.0683 | 0.0158 | 0.0362 | 0.0057 | 0.0832 | 0.0188 | 0.1756 | 94.9327 | 8.8336 | 0.1442 | 2 | 5.7788 | 1.2411 | -2.4898 | 1.5035 | -0.0548 | 5.4473 | 0.1075 | -0.3728 | 0.5501 | 0.0544 | -0.0222 | -0.0816 | -0.3606 | 0.6687 | -0.0853 | 0.2504 | -0.0709 | 0.0251 | 0.1865 | 0.0353 | 0.3127 | 129.5683 | 34.2319 | 10.215 |
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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 | AA32 - 333 | 10 - 311 | 2 | X-RAY DIFFRACTION | 2 | BB32 - 333 | 10 - 311 | | | | |
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