ソフトウェア | 名称 | バージョン | 分類 | NB |
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DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | REFMAC | 5.5.0089精密化 | | PDB_EXTRACT | 3.005 | データ抽出 | | BALBES | | 位相決定 | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.8→30 Å / Cor.coef. Fo:Fc: 0.922 / Cor.coef. Fo:Fc free: 0.806 / Occupancy max: 1 / Occupancy min: 1 / SU B: 48.123 / SU ML: 0.415 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.55 / 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 | 0.328 | 255 | 4.6 % | RANDOM |
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Rwork | 0.225 | - | - | - |
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obs | 0.23 | 5580 | 95.34 % | - |
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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: MASK |
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原子変位パラメータ | Biso max: 41.81 Å2 / Biso mean: 23.885 Å2 / Biso min: 2 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.51 Å2 | 0 Å2 | -1.93 Å2 |
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2- | - | 3.3 Å2 | 0 Å2 |
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3- | - | - | -2.49 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.8→30 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1780 | 0 | 0 | 13 | 1793 |
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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_d0.01 | 0.022 | 1823 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 1219 | X-RAY DIFFRACTION | r_angle_refined_deg1.182 | 1.95 | 2468 | X-RAY DIFFRACTION | r_angle_other_deg0.819 | 3 | 2965 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.376 | 5 | 209 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg39.332 | 24.375 | 96 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg18.118 | 15 | 310 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg15.941 | 15 | 8 | X-RAY DIFFRACTION | r_chiral_restr0.065 | 0.2 | 271 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 1989 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 385 | X-RAY DIFFRACTION | r_mcbond_it0.339 | 1.5 | 1066 | X-RAY DIFFRACTION | r_mcbond_other0.042 | 1.5 | 426 | X-RAY DIFFRACTION | r_mcangle_it0.659 | 2 | 1726 | X-RAY DIFFRACTION | r_scbond_it0.853 | 3 | 757 | X-RAY DIFFRACTION | r_scangle_it1.502 | 4.5 | 742 | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.8→2.875 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.475 | 12 | - |
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Rwork | 0.282 | 323 | - |
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all | - | 335 | - |
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obs | - | - | 74.78 % |
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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 | 2.8828 | -1.3659 | 5.094 | 0.7283 | -2.3915 | 9.6193 | 0.0333 | -0.1572 | 0.0167 | 0.0554 | 0.1207 | 0.025 | 0.0321 | -0.2204 | -0.154 | 0.1023 | -0.0405 | 0.0154 | 0.2368 | 0.0024 | 0.1661 | -12.418 | -13.334 | -12.073 | 2 | 3.8164 | -1.8106 | -0.865 | 8.0304 | 3.6538 | 5.641 | 0.0062 | -0.0485 | 0.2636 | 0.3746 | 0.1241 | 0.146 | 0.0364 | 0.4178 | -0.1303 | 0.0809 | -0.0277 | -0.0108 | 0.3711 | -0.0381 | 0.0592 | 8.544 | -2.071 | 25.599 | 3 | 8.9019 | 3.0331 | 8.1763 | 3.8906 | 3.9391 | 9.0143 | 0.3473 | 0.1842 | 0.0449 | 0.1195 | -0.5202 | 0.4748 | 0.9157 | -0.1179 | 0.1729 | 0.3565 | -0.0367 | -0.018 | 0.2903 | -0.024 | 0.2167 | -2.471 | -6.025 | 20.655 | 4 | 5.3265 | 1.1498 | 2.8713 | 2.2455 | 2.3262 | 7.6044 | 0.1188 | 0.3759 | -0.3013 | -0.2899 | -0.077 | 0.3431 | 0.0901 | -0.3158 | -0.0418 | 0.1199 | 0.0235 | -0.1056 | 0.2421 | -0.0072 | 0.1265 | -5.833 | 2.072 | 24.86 | 5 | 1.9915 | -4.4014 | -1.1938 | 10.4639 | 2.3471 | 0.8378 | 0.1022 | -0.1547 | 0.1271 | 0.053 | -0.052 | -0.2764 | -0.2203 | 0.2282 | -0.0502 | 0.532 | -0.0623 | -0.0017 | 0.3781 | -0.021 | 0.4669 | -2.513 | 20.208 | 34.489 | 6 | 7.7331 | 2.4033 | 3.9263 | 14.0823 | 8.7236 | 6.2287 | -0.238 | 0.0073 | -0.0508 | 0.105 | 0.4426 | -0.298 | -0.0333 | 0.2625 | -0.2046 | 0.0905 | -0.0057 | -0.0019 | 0.1558 | 0.0422 | 0.0503 | -1.534 | 9.406 | 23.333 | 7 | 3.0631 | -3.878 | 4.4077 | 4.9459 | -5.8072 | 8.097 | 0.0217 | -0.196 | 0.4604 | -0.1122 | 0.2426 | -0.4475 | 0.36 | -0.9053 | -0.2643 | 0.5522 | -0.006 | -0.1919 | 0.8091 | 0.1226 | 0.5847 | -8.263 | 11.457 | 11.425 | 8 | 13.5676 | -2.4904 | 1.9132 | 1.7235 | -0.2443 | 1.9283 | 0.005 | 0.5804 | 0.2259 | -0.2656 | 0.0352 | -0.0819 | 0.0504 | 0.2033 | -0.0402 | 0.1428 | 0.0077 | -0.0284 | 0.1605 | 0.0043 | 0.1073 | 10.026 | -2.129 | 14.855 |
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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 | A33 - 72 | 2 | X-RAY DIFFRACTION | 2 | A73 - 126 | 3 | X-RAY DIFFRACTION | 3 | A127 - 145 | 4 | X-RAY DIFFRACTION | 4 | A146 - 193 | 5 | X-RAY DIFFRACTION | 5 | A194 - 222 | 6 | X-RAY DIFFRACTION | 6 | A223 - 229 | 7 | X-RAY DIFFRACTION | 7 | A230 - 262 | 8 | X-RAY DIFFRACTION | 8 | A263 - 281 | | | | | | | | |
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