ソフトウェア | 名称 | バージョン | 分類 |
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MAR345 | | データ収集 | AMoRE | | 位相決定 | PHENIX | (phenix.refine: 1.8.2_1309)精密化 | MOSFLM | | データ削減 | SCALA | | 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: 1.61→29.101 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.911 / SU ML: 0.15 / σ(F): 1.34 / 位相誤差: 21.84 / 立体化学のターゲット値: ML / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2159 | 1416 | 5.03 % |
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Rwork | 0.1812 | - | - |
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obs | 0.1829 | 25540 | 99.89 % |
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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 mean: 23.271 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.03 Å2 | -0 Å2 | -0 Å2 |
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2- | - | -0.03 Å2 | -0 Å2 |
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3- | - | - | 0.05 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.61→29.101 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1557 | 0 | 0 | 192 | 1749 |
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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_d0.007 | 1614 | X-RAY DIFFRACTION | f_angle_d1.175 | 2190 | X-RAY DIFFRACTION | f_dihedral_angle_d12.361 | 578 | X-RAY DIFFRACTION | f_chiral_restr0.086 | 225 | X-RAY DIFFRACTION | f_plane_restr0.006 | 298 | | | | | |
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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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1.6102-1.6677 | 0.2562 | 127 | 0.2249 | 2622 | X-RAY DIFFRACTION | 100 | 1.6677-1.7345 | 0.2429 | 135 | 0.2064 | 2611 | X-RAY DIFFRACTION | 100 | 1.7345-1.8134 | 0.2344 | 150 | 0.1937 | 2606 | X-RAY DIFFRACTION | 100 | 1.8134-1.909 | 0.2096 | 135 | 0.1806 | 2646 | X-RAY DIFFRACTION | 100 | 1.909-2.0286 | 0.1818 | 121 | 0.1713 | 2655 | X-RAY DIFFRACTION | 100 | 2.0286-2.1851 | 0.1981 | 151 | 0.1702 | 2631 | X-RAY DIFFRACTION | 100 | 2.1851-2.4049 | 0.2131 | 154 | 0.1758 | 2652 | X-RAY DIFFRACTION | 100 | 2.4049-2.7527 | 0.2222 | 142 | 0.1845 | 2692 | X-RAY DIFFRACTION | 100 | 2.7527-3.4672 | 0.2233 | 159 | 0.1765 | 2706 | X-RAY DIFFRACTION | 100 | 3.4672-29.1053 | 0.2137 | 142 | 0.1816 | 2894 | X-RAY DIFFRACTION | 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 | 4.0975 | -0.5052 | -1.9913 | 0.2153 | 0.3079 | 0.9794 | -0.1801 | 0.2912 | -0.549 | -0.0158 | -0.0103 | 0.0117 | 0.0858 | -0.1259 | 0.183 | 0.2035 | -0.02 | 0.0598 | 0.2031 | -0.0368 | 0.3165 | -0.8133 | 25.4011 | -6.3004 | 2 | 1.8466 | 0.1015 | -0.7963 | 1.1827 | 0.0927 | 2.0536 | -0.2203 | 0.45 | -0.9092 | -0 | -0.0178 | 0.1636 | 0.2821 | -0.1877 | 0.3019 | 0.232 | -0.0239 | 0.104 | 0.2029 | -0.0485 | 0.418 | -3.6657 | 20.5773 | -5.7798 | 3 | 1.4811 | 1.0479 | -0.4049 | 0.8818 | 0.1756 | 0.6844 | -0.1355 | 0.0722 | -1.3727 | 0.3862 | -0.0821 | 0.0752 | 0.3912 | 0.1275 | 0.1352 | 0.2772 | 0.0133 | 0.0871 | 0.1599 | 0.1183 | 0.4329 | 0.3704 | 21.4565 | 2.8909 | 4 | 1.5846 | -0.2267 | -1.6082 | 2.5379 | -0.0602 | 2.3857 | -0.3844 | -0.582 | -0.707 | 0.4685 | 0.0777 | -0.3949 | 0.3197 | 0.1216 | 0.4162 | 0.347 | 0.0408 | 0.0077 | 0.3241 | 0.1886 | 0.473 | 4.8648 | 20.1183 | 5.817 | 5 | 2.5698 | -0.1727 | -1.1195 | 0.7754 | 0.5293 | 0.1708 | -0.0651 | -0.2319 | -0.2468 | 0.1385 | -0.0293 | 0.0801 | 0.0008 | 0.1138 | 0.0891 | 0.1811 | -0.0001 | 0.0174 | 0.2255 | 0.0223 | 0.1915 | -4.5283 | 35.0022 | 3.2304 | 6 | 4.7614 | -4.7248 | -3.2154 | 6.4966 | 1.0727 | 4.5816 | 0.0932 | 0.4253 | 0.3076 | -0.3755 | -0.2234 | 0.6591 | -0.657 | -0.1556 | -0.0025 | 0.2483 | 0.0196 | -0.0545 | 0.2447 | 0.0143 | 0.2661 | -13.7034 | 42.32 | -4.5966 | 7 | 2.7231 | -0.0937 | -0.4059 | 0.8412 | -0.1953 | 0.13 | 0.162 | -0.5777 | -0.0312 | 0.1326 | -0.0253 | -0.1427 | 0.1258 | 0.0808 | -0.1001 | 0.1966 | -0.0216 | -0.0211 | 0.3592 | -0.0146 | 0.2331 | 12.3897 | 38.8325 | 4.4749 | 8 | 2.657 | -0.732 | -0.3893 | 2.011 | 0.4651 | 2.0801 | 0.1141 | -0.7347 | 0.3123 | 0.394 | 0.0806 | 0.0054 | -0.2884 | 0.2374 | -0.1871 | 0.2764 | -0.0287 | 0.0173 | 0.4043 | -0.0813 | 0.2887 | 8.5209 | 46.4501 | 8.2952 | 9 | 2.9664 | 0.3669 | 2.3914 | 2.3337 | 1.7253 | 2.8364 | 0.2439 | -0.7843 | 0.8749 | 0.2362 | -0.0781 | 0.483 | -0.9931 | -0.6662 | -0.1817 | 0.356 | -0.0092 | 0.0703 | 0.4196 | -0.0699 | 0.3231 | -0.286 | 45.2457 | 5.4975 | 10 | 0.1231 | 0.1178 | 0.0611 | 0.2424 | 0.0959 | -0.019 | -0.0963 | 0.159 | -0.2259 | 0.0237 | -0.0604 | 0.0871 | 0.0388 | 0.0085 | 0.1203 | 0.1807 | -0.0023 | 0.0264 | 0.2426 | -0.0087 | 0.2571 | -8.9378 | 35.0083 | -4.5575 |
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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 2:19 )A2 - 19 | 2 | X-RAY DIFFRACTION | 2 | ( CHAIN A AND RESID 20:35 )A20 - 35 | 3 | X-RAY DIFFRACTION | 3 | ( CHAIN A AND RESID 36:58 )A36 - 58 | 4 | X-RAY DIFFRACTION | 4 | ( CHAIN A AND RESID 59:76 )A59 - 76 | 5 | X-RAY DIFFRACTION | 5 | ( CHAIN A AND RESID 77:112 )A77 - 112 | 6 | X-RAY DIFFRACTION | 6 | ( CHAIN A AND RESID 113:122 )A113 - 122 | 7 | X-RAY DIFFRACTION | 7 | ( CHAIN A AND RESID 123:156 )A123 - 156 | 8 | X-RAY DIFFRACTION | 8 | ( CHAIN A AND RESID 157:174 )A157 - 174 | 9 | X-RAY DIFFRACTION | 9 | ( CHAIN A AND RESID 175:189 )A175 - 189 | 10 | X-RAY DIFFRACTION | 10 | ( CHAIN A AND RESID 190:206 )A190 - 206 | | | | | | | | | | | | | | | | | | | | |
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