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 | HKL-2000 | | データ削減 | SCALEPACK | | データスケーリング | SOLVE | | 位相決定 | MAID | | 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: 1.5→62.02 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.949 / SU B: 1.174 / SU ML: 0.045 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 3 / ESU R: 0.075 / ESU R Free: 0.075 / 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 | 0.22118 | 2241 | 5 % | RANDOM |
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Rwork | 0.20046 | - | - | - |
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all | 0.2015 | 42519 | - | - |
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obs | 0.2015 | 42519 | 99.77 % | - |
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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: 22.156 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.57 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.39 Å2 | 0 Å2 |
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3- | - | - | 0.18 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.5→62.02 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1802 | 0 | 0 | 267 | 2069 |
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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 | 0.021 | 1842 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.423 | 1.913 | 2492 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.778 | 5 | 214 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.101 | 0.2 | 278 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 1400 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.207 | 0.2 | 728 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.154 | 0.2 | 173 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.216 | 0.2 | 47 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.152 | 0.2 | 27 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_mcbond_it1.044 | 1.5 | 1074 | X-RAY DIFFRACTION | r_mcangle_it2.057 | 2 | 1754 | X-RAY DIFFRACTION | r_scbond_it3.053 | 3 | 768 | X-RAY DIFFRACTION | r_scangle_it4.944 | 4.5 | 738 | 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: 1.5→1.539 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.314 | 176 |
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Rwork | 0.258 | 3050 |
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精密化 TLS | T22: 0.0166 Å2 / 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) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 0.542 | -0.1291 | 0.1956 | 0.4317 | 0.0158 | 0.489 | 0.0089 | 0.002 | 0.03 | 0.0168 | -0.0182 | -0.0117 | 0.0055 | -0.0238 | 0.0093 | 0.0157 | -0.0095 | 0.0038 | -0.0086 | 0.0165 | 31.6492 | 33.3169 | 68.7065 | 2 | 0.4578 | 0.2768 | 0.011 | 0.7251 | 0.0285 | 0.7101 | 0.0423 | -0.013 | -0.0112 | 0.0613 | -0.0562 | 0.047 | -0.0326 | 0.0614 | 0.0139 | 0.0161 | 0.0028 | 0.0134 | 0.007 | 0.0125 | 38.6449 | 35.3818 | 41.2011 |
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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 | AA1 - 108 | 1 - 108 | 2 | X-RAY DIFFRACTION | 2 | BB1 - 108 | 1 - 108 | | | | |
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