ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0267精密化 | REFMAC | 5.8.0267精密化 | XDS | | データ削減 | Aimless | | データスケーリング | PHASER | | 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: 5ILQ 解像度: 2.55→45.599 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.943 / WRfactor Rfree: 0.247 / WRfactor Rwork: 0.202 / SU B: 32.499 / SU ML: 0.292 / Average fsc free: 0.8519 / Average fsc work: 0.8707 / 交差検証法: FREE R-VALUE / ESU R: 0.458 / ESU R Free: 0.277 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.244 | 2205 | 5.015 % |
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Rwork | 0.1991 | 41766 | - |
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all | 0.201 | - | - |
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obs | - | 43971 | 97.994 % |
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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 BULK SOLVENT |
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原子変位パラメータ | Biso mean: 76.47 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.141 Å2 | -0 Å2 | -5.08 Å2 |
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2- | - | -0.872 Å2 | 0 Å2 |
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3- | - | - | 1.785 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.55→45.599 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 7824 | 0 | 47 | 26 | 7897 |
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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_d0.011 | 0.013 | 8007 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.015 | 7668 | X-RAY DIFFRACTION | r_angle_refined_deg1.779 | 1.642 | 10812 | X-RAY DIFFRACTION | r_angle_other_deg1.269 | 1.587 | 17703 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.891 | 5 | 963 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg37.793 | 23.878 | 410 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg19.644 | 15 | 1485 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.445 | 15 | 32 | X-RAY DIFFRACTION | r_chiral_restr0.083 | 0.2 | 1086 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 8920 | X-RAY DIFFRACTION | r_gen_planes_other0.002 | 0.02 | 1792 | X-RAY DIFFRACTION | r_nbd_refined0.222 | 0.2 | 1709 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.194 | 0.2 | 7504 | X-RAY DIFFRACTION | r_nbtor_refined0.169 | 0.2 | 3935 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.081 | 0.2 | 4087 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.191 | 0.2 | 162 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_other0.154 | 0.2 | 8 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.164 | 0.2 | 16 | X-RAY DIFFRACTION | r_nbd_other0.268 | 0.2 | 47 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.056 | 0.2 | 2 | X-RAY DIFFRACTION | r_mcbond_it2.217 | 3.311 | 3873 | X-RAY DIFFRACTION | r_mcbond_other2.216 | 3.31 | 3872 | X-RAY DIFFRACTION | r_mcangle_it3.683 | 4.954 | 4829 | X-RAY DIFFRACTION | r_mcangle_other3.682 | 4.956 | 4830 | X-RAY DIFFRACTION | r_scbond_it2.038 | 3.491 | 4134 | X-RAY DIFFRACTION | r_scbond_other1.987 | 3.486 | 4127 | X-RAY DIFFRACTION | r_scangle_it3.361 | 5.158 | 5983 | X-RAY DIFFRACTION | r_scangle_other3.297 | 5.15 | 5972 | X-RAY DIFFRACTION | r_lrange_it5.952 | 38.8 | 8775 | X-RAY DIFFRACTION | r_lrange_other5.925 | 38.799 | 8775 | X-RAY DIFFRACTION | r_ncsr_local_group_10.099 | 0.05 | 10241 | X-RAY DIFFRACTION | r_ncsr_local_group_20.098 | 0.05 | 10218 | X-RAY DIFFRACTION | r_ncsr_local_group_30.102 | 0.05 | 10206 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | Refine-ID | タイプ | Rms dev position (Å) | Weight position |
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1 | 1 | AX-RAY DIFFRACTION | Local ncs0.09928 | 0.05008 | 1 | 2 | BX-RAY DIFFRACTION | Local ncs0.09928 | 0.05008 | 2 | 3 | AX-RAY DIFFRACTION | Local ncs0.09802 | 0.05008 | 2 | 4 | CX-RAY DIFFRACTION | Local ncs0.09802 | 0.05008 | 3 | 5 | BX-RAY DIFFRACTION | Local ncs0.10201 | 0.05008 | 3 | 6 | CX-RAY DIFFRACTION | Local ncs0.10201 | 0.05008 | | | | | | | | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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2.55-2.616 | 0.351 | 145 | 0.329 | 3105 | X-RAY DIFFRACTION | 98.8443 | 2.616-2.688 | 0.352 | 140 | 0.331 | 3041 | X-RAY DIFFRACTION | 98.9117 | 2.688-2.766 | 0.356 | 174 | 0.329 | 2907 | X-RAY DIFFRACTION | 98.6236 | 2.766-2.851 | 0.356 | 158 | 0.305 | 2840 | X-RAY DIFFRACTION | 98.7158 | 2.851-2.944 | 0.34 | 159 | 0.287 | 2744 | X-RAY DIFFRACTION | 98.6744 | 2.944-3.047 | 0.291 | 141 | 0.274 | 2694 | X-RAY DIFFRACTION | 98.9184 | 3.047-3.162 | 0.262 | 133 | 0.239 | 2542 | X-RAY DIFFRACTION | 97.8062 | 3.162-3.291 | 0.256 | 126 | 0.219 | 2423 | X-RAY DIFFRACTION | 96.1524 | 3.291-3.438 | 0.267 | 109 | 0.211 | 2256 | X-RAY DIFFRACTION | 92.0592 | 3.438-3.605 | 0.246 | 130 | 0.207 | 2238 | X-RAY DIFFRACTION | 97.4486 | 3.605-3.8 | 0.251 | 118 | 0.198 | 2190 | X-RAY DIFFRACTION | 99.5257 | 3.8-4.03 | 0.23 | 104 | 0.183 | 2046 | X-RAY DIFFRACTION | 98.8506 | 4.03-4.308 | 0.23 | 106 | 0.181 | 1941 | X-RAY DIFFRACTION | 98.8411 | 4.308-4.652 | 0.229 | 85 | 0.151 | 1794 | X-RAY DIFFRACTION | 97.7627 | 4.652-5.095 | 0.175 | 108 | 0.142 | 1637 | X-RAY DIFFRACTION | 98.2545 | 5.095-5.695 | 0.239 | 88 | 0.18 | 1512 | X-RAY DIFFRACTION | 98.5829 | 5.695-6.573 | 0.262 | 70 | 0.193 | 1322 | X-RAY DIFFRACTION | 98.2357 | 6.573-8.042 | 0.229 | 54 | 0.179 | 1147 | X-RAY DIFFRACTION | 98.362 | 8.042-11.338 | 0.188 | 40 | 0.142 | 888 | X-RAY DIFFRACTION | 98.2011 | 11.338-45.599 | 0.199 | 17 | 0.234 | 499 | X-RAY DIFFRACTION | 94.8529 |
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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 | 1.187 | 0.3685 | 0.6711 | 2.7789 | -1.1425 | 4.509 | 0.1017 | 0.084 | -0.0733 | -0.6675 | 0.0549 | 0.1996 | 0.2865 | 0.1498 | -0.1566 | 0.2561 | -0.0324 | -0.177 | 0.433 | -0.0438 | 0.4659 | 20.2842 | 37.7586 | -17.0591 | 2 | 2.2777 | 1.022 | 1.8299 | 2.172 | -0.3549 | 3.2705 | 0.02 | 0.0179 | -0.0429 | 0.0908 | -0.1538 | -0.1076 | -0.1162 | 0.3279 | 0.1338 | 0.0198 | -0.0893 | 0.0191 | 0.5487 | -0.0749 | 0.3411 | 45.396 | 49.7115 | 16.5335 | 3 | 1.2569 | 0.6655 | 0.5839 | 4.5648 | 0.0392 | 1.2558 | 0.2169 | -0.2454 | -0.5189 | -0.0605 | 0.0127 | 0.1319 | 0.5838 | -0.0628 | -0.2295 | 0.4822 | -0.0956 | -0.2058 | 0.6528 | 0.1555 | 0.6107 | 28.5743 | 9.856 | 15.3854 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | ALLA49 - 383 | 2 | X-RAY DIFFRACTION | 1 | ALLA401 | 3 | X-RAY DIFFRACTION | 2 | ALLB47 - 377 | 4 | X-RAY DIFFRACTION | 3 | ALLC47 - 382 | | | | | | | | |
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