ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.11.1_2575精密化 | HKL-2000 | | データスケーリング | PDB_EXTRACT | 3.2 | データ抽出 | PHASER | | 位相決定 | AutoSol | | モデル構築 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.4→24.817 Å / SU ML: 0.24 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 23.28 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2388 | 1782 | 3.37 % |
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Rwork | 0.1988 | 51048 | - |
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obs | 0.2002 | 52830 | 99.98 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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原子変位パラメータ | Biso max: 151.45 Å2 / Biso mean: 53.9756 Å2 / Biso min: 8.41 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.4→24.817 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 7180 | 0 | 60 | 331 | 7571 |
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Biso mean | - | - | 55.49 | 37.62 | - |
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残基数 | - | - | - | - | 885 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.008 | 7381 | X-RAY DIFFRACTION | f_angle_d0.891 | 9898 | X-RAY DIFFRACTION | f_chiral_restr0.046 | 1135 | X-RAY DIFFRACTION | f_plane_restr0.005 | 1240 | X-RAY DIFFRACTION | f_dihedral_angle_d12.978 | 4432 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 13 / % reflection obs: 100 % 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all |
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2.4-2.4648 | 0.2981 | 99 | 0.2375 | 3906 | 4005 | 2.4648-2.5373 | 0.3168 | 99 | 0.219 | 3863 | 3962 | 2.5373-2.6191 | 0.2554 | 198 | 0.205 | 3810 | 4008 | 2.6191-2.7126 | 0.2627 | 99 | 0.1994 | 3905 | 4004 | 2.7126-2.8211 | 0.2638 | 198 | 0.2016 | 3817 | 4015 | 2.8211-2.9493 | 0.2827 | 99 | 0.2058 | 3919 | 4018 | 2.9493-3.1045 | 0.2265 | 99 | 0.2044 | 3947 | 4046 | 3.1045-3.2986 | 0.2554 | 198 | 0.2056 | 3827 | 4025 | 3.2986-3.5526 | 0.2169 | 99 | 0.2003 | 3945 | 4044 | 3.5526-3.9089 | 0.2494 | 198 | 0.185 | 3880 | 4078 | 3.9089-4.4716 | 0.1888 | 99 | 0.1705 | 3998 | 4097 | 4.4716-5.623 | 0.206 | 115 | 0.182 | 4051 | 4166 | 5.623-24.8183 | 0.2308 | 182 | 0.2266 | 4180 | 4362 |
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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 | 1.5461 | -0.0808 | 1.0721 | 0.7318 | 0.2458 | 1.3573 | -0.0602 | -0.5257 | 0.0458 | 0.4185 | 0.0381 | -0.9067 | 0.0851 | 0.9783 | -0.0465 | 0.5253 | -0.0033 | -0.1238 | 1.0134 | -0.0029 | 0.6154 | -0.6553 | 12.2073 | -19.8718 | 2 | 1.2445 | -0.1324 | -0.1244 | 1.9181 | 0.8493 | 1.509 | 0.0462 | 0.0073 | -0.065 | 0.0174 | -0.1458 | 0.3969 | 0.1104 | -0.1847 | 0.075 | 0.2543 | -0.0167 | -0.0367 | 0.2705 | -0.029 | 0.3373 | -40.6276 | 4.4429 | -41.0375 | 3 | 0.8898 | -0.4147 | 0.2093 | 1.0146 | -0.1551 | 0.7076 | -0.0465 | 0.0373 | -0.0926 | -0.0435 | 0.0077 | -0.0795 | 0.1113 | 0.0902 | 0.0465 | 0.2822 | -0.0449 | 0.0553 | 0.2673 | -0.0123 | 0.2643 | -10.9318 | -24.2135 | -40.4612 | 4 | 0.3256 | -0.5235 | -0.3245 | 1.0305 | 0.4683 | 0.3601 | 0.0262 | -0.1175 | -0.041 | 0.0352 | -0.0723 | 0.1145 | 0.1072 | 0.0329 | -0.0114 | 0.2627 | -0.0679 | -0.0177 | 0.314 | -0.0012 | 0.2573 | -26.714 | -5.6204 | -47.3161 | 5 | 0.428 | -0.1419 | 0.1637 | 1.0393 | -0.0512 | 0.3495 | -0.0154 | -0.0103 | -0.0047 | 0.0848 | -0.0287 | 0.2011 | -0.0359 | 0.0532 | 0.0141 | 0.307 | -0.0756 | 0.0116 | 0.2795 | 0.0049 | 0.2729 | -23.5734 | -1.3931 | -51.6266 | 6 | 3.1625 | -0.8763 | 0.6775 | 2.0038 | 1.2016 | 2.5243 | 0.0511 | 0.061 | 0.2047 | -0.2797 | -0.0471 | -0.2595 | -0.1001 | 0.1374 | 0.0802 | 0.1914 | 0.0263 | 0.0495 | 0.1531 | 0.0111 | 0.222 | -24.9652 | 2.8164 | -56.4243 | 7 | 3.388 | 1.132 | -0.3043 | 5.4187 | -1.0195 | 3.3522 | 0.1639 | -0.2291 | 0.5646 | 0.3685 | -0.1641 | -0.2 | -0.7257 | -0.1062 | 0.0082 | 0.4187 | -0.0417 | 0.0228 | 0.3571 | -0.0266 | 0.2963 | -23.3805 | 10.342 | -61.8287 | 8 | 1.871 | 0.7067 | -0.0216 | 2.0321 | -0.7285 | 1.3475 | -0.0571 | 0.1197 | 0.0406 | -0.1925 | 0.0831 | 0.0207 | 0.0535 | -0.3488 | -0.0345 | 0.3521 | -0.0043 | -0.0718 | 0.3484 | -0.0424 | 0.2354 | -29.9135 | 0.601 | -62.4975 | 9 | 8.1837 | -3.6381 | -0.2296 | 6.7738 | 3.0628 | 4.9441 | -0.0617 | 0.4444 | -0.4222 | -0.3739 | -0.0491 | 0.0032 | 0.2911 | -0.3774 | 0.1155 | 0.4969 | -0.1386 | -0.0736 | 0.5235 | -0.0311 | 0.3268 | -27.9214 | -3.8508 | -72.4723 | 10 | 1.4305 | -0.4993 | -1.2496 | 3.9118 | -2.1474 | 2.873 | -0.1148 | -0.1826 | 0.2374 | 0.0784 | -0.0989 | -0.5625 | -0.2044 | 0.4631 | 0.2445 | 0.4123 | -0.1103 | -0.0317 | 0.4401 | -0.0289 | 0.3474 | -19.3122 | 2.8745 | -70.2243 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 8 through 115 )A8 - 115 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 116 through 300 )A116 - 300 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 301 through 745 )A301 - 745 | 4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 2 through 19 )B2 - 19 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 20 through 52 )B20 - 52 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 53 through 65 )B53 - 65 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 66 through 80 )B66 - 80 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 81 through 117 )B81 - 117 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 118 through 126 )B118 - 126 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 127 through 164 )B127 - 164 | | | | | | | | | | | | | | | | | | | | |
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