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 | XDS | | データ削減 | XSCALE | | 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: PDB ENTRY 1Q5U 解像度: 1.88→20 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.95 / SU B: 8.337 / SU ML: 0.107 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.134 / ESU R Free: 0.122 / 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 | 0.22221 | 1225 | 5 % | RANDOM |
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Rwork | 0.20048 | - | - | - |
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obs | 0.20152 | 23345 | 99.77 % | - |
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all | - | 23345 | - | - |
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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 mean: 41.067 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.62 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.62 Å2 | 0 Å2 |
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3- | - | - | -1.25 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.88→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1770 | 0 | 0 | 111 | 1881 |
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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_d0.021 | 0.022 | 1831 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.938 | 1.961 | 2492 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.84 | 5 | 244 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg32.792 | 24.211 | 76 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.143 | 15 | 288 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg15.038 | 15 | 10 | X-RAY DIFFRACTION | r_chiral_restr0.138 | 0.2 | 293 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 1386 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.244 | 0.2 | 659 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.318 | 0.2 | 1264 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.204 | 0.2 | 124 | 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_refined0.283 | 0.2 | 38 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.238 | 0.2 | 11 | 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_it2.17 | 2.5 | 1213 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it3.096 | 3.5 | 1914 | X-RAY DIFFRACTION | r_scbond_it4.471 | 4 | 678 | X-RAY DIFFRACTION | r_scangle_it7.069 | 25 | 573 | 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: 1.88→1.929 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.291 | 96 | - |
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Rwork | 0.272 | 1688 | - |
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obs | - | 29721 | 100 % |
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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 | 0.0648 | 0.1954 | -0.297 | 1.3114 | -0.7514 | 1.3905 | -0.0077 | 0.0491 | -0.0076 | 0.1326 | -0.0428 | 0.0012 | -0.1497 | 0.1442 | 0.0506 | -0.1136 | 0.0382 | -0.0568 | -0.0526 | -0.0029 | -0.0549 | 16.9961 | 6.9993 | 10.8163 | 2 | 0.1014 | -0.1146 | -0.3063 | 1.2441 | 0.6831 | 1.0569 | -0.0051 | -0.0606 | -0.026 | -0.1445 | -0.0318 | -0.0471 | -0.125 | -0.0897 | 0.0369 | -0.1238 | -0.0285 | -0.0553 | -0.0756 | 0.0057 | -0.081 | 25.7874 | 6.9752 | -10.8117 |
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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 | AA19 - 144 | 19 - 144 | 2 | X-RAY DIFFRACTION | 2 | BB19 - 144 | 19 - 144 | | | | |
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