ソフトウェア | 名称 | バージョン | 分類 |
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MAR345dtb | | データ収集 | PHASER | | 位相決定 | REFMAC | 5.5.0104精密化 | XDS | | データ削減 | XDS | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.1→36.37 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.935 / SU B: 12.521 / SU ML: 0.144 / 交差検証法: THROUGHOUT / ESU R: 0.19 / ESU R Free: 0.178 / 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 | 0.23936 | 1410 | 5 % | RANDOM |
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Rwork | 0.18351 | - | - | - |
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obs | 0.1863 | 26780 | 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: 1.2 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 40.768 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -2.11 Å2 | 0 Å2 | -1.33 Å2 |
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2- | - | 2.22 Å2 | 0 Å2 |
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3- | - | - | -1.67 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.1→36.37 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2947 | 0 | 20 | 242 | 3209 |
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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_d0.023 | 0.022 | 3062 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg2.275 | 1.969 | 4143 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg8.848 | 5 | 377 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.492 | 25.522 | 134 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg20.906 | 15 | 545 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.627 | 15 | 4 | X-RAY DIFFRACTION | r_chiral_restr0.21 | 0.2 | 463 | X-RAY DIFFRACTION | r_gen_planes_refined0.011 | 0.021 | 2270 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined | | | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined | | | 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_refined | | | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined | | | 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_it1.083 | 1.5 | 1853 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.939 | 2 | 3025 | X-RAY DIFFRACTION | r_scbond_it3.106 | 3 | 1209 | X-RAY DIFFRACTION | r_scangle_it4.771 | 4.5 | 1113 | 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: 2.1→2.154 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.336 | 102 | - |
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Rwork | 0.263 | 1947 | - |
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obs | - | - | 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 | 6.1858 | -0.7622 | -1.0577 | 0.3795 | 0.1396 | 0.8734 | 0.0462 | 0.2395 | 0.161 | -0.0742 | -0.0318 | 0.0556 | -0.1066 | 0.023 | -0.0144 | 0.0827 | -0.0058 | -0.0438 | 0.1974 | -0.0053 | 0.0525 | 5.619 | -3.32 | -24.917 | 2 | 2.0873 | 0.1404 | 1.0256 | 0.977 | -0.4524 | 2.4488 | -0.1109 | 0.1132 | 0.0119 | -0.1573 | 0.0837 | 0.1035 | -0.0038 | -0.2522 | 0.0272 | 0.084 | 0.0052 | -0.0864 | 0.1361 | -0.0153 | 0.0966 | -21.148 | 4.159 | -26.693 | 3 | 1.7234 | -0.7814 | 0.142 | 0.8054 | 0.5683 | 1.5911 | -0.0509 | 0.045 | 0.0354 | -0.1076 | 0.0292 | -0.0359 | -0.1944 | 0.1407 | 0.0217 | 0.1386 | -0.0147 | -0.0612 | 0.0889 | 0.0074 | 0.0818 | 1.727 | 6.37 | -13.544 |
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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 | A77P - 8 | 2 | X-RAY DIFFRACTION | 2 | A9 - 193 | 3 | X-RAY DIFFRACTION | 3 | A194 - 328 | | | |
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