ソフトウェア | 名称 | バージョン | 分類 | NB |
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MOSFLM | | データ削減 | | SCALA | 3.2.5データスケーリング | | REFMAC | | 精密化 | | PDB_EXTRACT | 3.005 | データ抽出 | | Blu-Ice | | データ収集 | | 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: 2QLA 解像度: 2→30.7 Å / Cor.coef. Fo:Fc: 0.932 / Cor.coef. Fo:Fc free: 0.901 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 10.126 / SU ML: 0.179 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.286 / ESU R Free: 0.22 / 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 | 0.27159 | 1930 | 7.2 % | RANDOM |
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Rwork | 0.22445 | - | - | - |
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obs | 0.22788 | 24925 | 92.56 % | - |
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all | - | 28830 | - | - |
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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: 26.016 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.03 Å2 | 0 Å2 | 0.03 Å2 |
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2- | - | 0.01 Å2 | 0 Å2 |
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3- | - | - | -0.02 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→30.7 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3268 | 0 | 180 | 213 | 3661 |
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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_d0.009 | 0.022 | 3592 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.185 | 2.094 | 4903 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.514 | 5 | 420 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg45.374 | 26.273 | 161 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg18.618 | 15 | 600 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg6.816 | 15 | 8 | X-RAY DIFFRACTION | r_chiral_restr0.077 | 0.2 | 498 | X-RAY DIFFRACTION | r_gen_planes_refined0.003 | 0.02 | 2740 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.204 | 0.2 | 1687 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.279 | 0.2 | 2403 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.174 | 0.2 | 177 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined0.091 | 0.2 | 14 | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.256 | 0.2 | 33 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.167 | 0.2 | 8 | 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_it0.371 | 1.5 | 2199 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it0.692 | 2 | 3371 | X-RAY DIFFRACTION | r_scbond_it1.142 | 3 | 1634 | X-RAY DIFFRACTION | r_scangle_it1.718 | 4.5 | 1524 | 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 | Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION Dom-ID | Auth asym-ID | 数 | タイプ | Rms dev position (Å) | Weight position |
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1 | A424 | tight positional0.04 | 0.05 | 2 | B424 | tight positional0.04 | 0.05 | 3 | C424 | tight positional0.04 | 0.05 | 4 | D424 | tight positional0.04 | 0.05 | 1 | A396 | loose positional0.57 | 5 | 2 | B396 | loose positional0.58 | 5 | 3 | C396 | loose positional0.68 | 5 | 4 | D396 | loose positional0.6 | 5 | 1 | A424 | tight thermal0.08 | 0.5 | 2 | B424 | tight thermal0.08 | 0.5 | 3 | C424 | tight thermal0.08 | 0.5 | 4 | D424 | tight thermal0.07 | 0.5 | 1 | A396 | loose thermal1.18 | 10 | 2 | B396 | loose thermal1.18 | 10 | 3 | C396 | loose thermal1.15 | 10 | 4 | D396 | loose thermal1.06 | 10 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2→2.052 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.321 | 143 | - |
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Rwork | 0.271 | 1836 | - |
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obs | - | - | 92.74 % |
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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 | 3.7742 | 0.1834 | -1.3667 | 4.093 | -0.184 | 2.0281 | -0.0261 | -0.073 | 0.0288 | -0.3949 | -0.0762 | 0.3243 | -0.1985 | 0.0334 | 0.1023 | -0.1289 | 0.0266 | -0.0301 | -0.0699 | -0.0145 | -0.1129 | 6.486 | -0.442 | 16.259 | 2 | 0.6454 | 0.5832 | -1.0234 | 4.4202 | -1.3278 | 4.1732 | 0.1452 | -0.0233 | 0.1319 | 0.5215 | -0.2504 | -0.2935 | -0.0489 | 0.0935 | 0.1052 | -0.1268 | 0.0004 | -0.0004 | 0.0214 | 0.0234 | -0.1172 | 15.753 | -16.683 | 30.011 | 3 | 2.9801 | -0.5084 | -0.9167 | 9.5802 | 0.723 | 2.512 | 0.1011 | -0.0838 | -0.0771 | -0.302 | -0.2236 | 0.5682 | 0.5413 | 0.064 | 0.1225 | -0.0772 | 0.0104 | 0.0033 | -0.0635 | 0.0001 | -0.1379 | 6.606 | -30.331 | 18.711 | 4 | 3.5413 | -0.911 | 1.9467 | 2.5265 | -0.6091 | 1.8378 | 0.0804 | -0.1163 | -0.1096 | -0.9534 | -0.144 | 0.3147 | 0.0392 | 0.0855 | 0.0636 | 0.1563 | 0.0663 | -0.0804 | -0.0559 | -0.0215 | -0.0806 | 4.026 | -14.366 | 2.162 |
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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 | A1 - 106 | 2 | X-RAY DIFFRACTION | 2 | B1 - 106 | 3 | X-RAY DIFFRACTION | 3 | C1 - 106 | 4 | X-RAY DIFFRACTION | 4 | D1 - 106 | | | | |
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