ソフトウェア | 名称 | バージョン | 分類 |
---|
PHENIX | 1.20.1精密化 | CrysalisPro | 1.171.42.35aデータ削減 | CrysalisPro | 1.171.42.35aデータスケーリング | PHASER | 2.8.3位相決定 | | | | |
|
---|
精密化 | 構造決定の手法: 分子置換 / 解像度: 1.5→22.23 Å / SU ML: 0.15 / 交差検証法: FREE R-VALUE / σ(F): 1.37 / 位相誤差: 19.98 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2169 | 1867 | 9.97 % |
---|
Rwork | 0.1764 | - | - |
---|
obs | 0.1804 | 18718 | 99.95 % |
---|
|
---|
溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
---|
精密化ステップ | サイクル: LAST / 解像度: 1.5→22.23 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 863 | 0 | 0 | 159 | 1022 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.019 | | X-RAY DIFFRACTION | f_angle_d1.482 | | X-RAY DIFFRACTION | f_dihedral_angle_d6.285 | 120 | X-RAY DIFFRACTION | f_chiral_restr0.099 | 129 | X-RAY DIFFRACTION | f_plane_restr0.017 | 171 | | | | | |
|
---|
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 (%) |
---|
1.5-1.54 | 0.2459 | 143 | 0.2424 | 1289 | X-RAY DIFFRACTION | 99 | 1.54-1.59 | 0.2611 | 136 | 0.2194 | 1257 | X-RAY DIFFRACTION | 100 | 1.59-1.64 | 0.2564 | 142 | 0.2094 | 1271 | X-RAY DIFFRACTION | 100 | 1.64-1.7 | 0.2509 | 139 | 0.2037 | 1252 | X-RAY DIFFRACTION | 100 | 1.7-1.76 | 0.2175 | 137 | 0.1841 | 1293 | X-RAY DIFFRACTION | 100 | 1.76-1.84 | 0.2405 | 143 | 0.1781 | 1286 | X-RAY DIFFRACTION | 100 | 1.84-1.94 | 0.1704 | 140 | 0.1726 | 1287 | X-RAY DIFFRACTION | 100 | 1.94-2.06 | 0.2085 | 140 | 0.1664 | 1271 | X-RAY DIFFRACTION | 100 | 2.06-2.22 | 0.2026 | 147 | 0.1546 | 1306 | X-RAY DIFFRACTION | 100 | 2.22-2.44 | 0.1991 | 142 | 0.1781 | 1292 | X-RAY DIFFRACTION | 100 | 2.45-2.8 | 0.1925 | 148 | 0.1821 | 1314 | X-RAY DIFFRACTION | 100 | 2.8-3.52 | 0.2242 | 151 | 0.1691 | 1319 | X-RAY DIFFRACTION | 100 | 3.52-22.23 | 0.2277 | 159 | 0.1614 | 1414 | X-RAY DIFFRACTION | 100 |
|
---|
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) |
---|
1 | 3.7678 | 1.6162 | 3.5562 | 3.4942 | 2.4727 | 5.728 | 0.0119 | 0.1553 | -0.0838 | 0.0895 | 0.0756 | -0.0996 | 0.0567 | 0.2548 | -0.1169 | 0.0742 | 0.0069 | 0.0142 | 0.0544 | 0.0063 | 0.1228 | -16.2375 | -4.2717 | -14.7896 | 2 | 1.7474 | 1.1989 | 1.0124 | 2.1923 | 1.2405 | 2.125 | 0.1768 | -0.1114 | -0.1241 | 0.2826 | -0.0477 | -0.313 | 0.1062 | 0.0558 | -0.0946 | 0.1011 | -0.0156 | -0.0215 | 0.0776 | 0.0029 | 0.0961 | -16.7046 | 6.363 | -1.3869 | 3 | 2.3559 | 1.5871 | 2.1156 | 4.7224 | 3.8629 | 5.9644 | 0.1305 | -0.0767 | -0.0444 | -0.1039 | -0.1025 | -0.09 | 0.0473 | -0.2968 | 0.0537 | 0.0809 | -0.0135 | -0.0047 | 0.0882 | 0.0021 | 0.0758 | -23.1369 | 5.0652 | -12.181 | 4 | 2.5689 | 0.2131 | 0.7008 | 3.326 | 1.7674 | 4.9341 | 0.0351 | 0.2514 | -0.0365 | -0.1527 | 0.0444 | 0.0113 | -0.0515 | 0.0661 | -0.0248 | 0.0679 | 0.0063 | -0.0109 | 0.0689 | 0.0095 | 0.0713 | -21.4834 | 7.1784 | -19.6401 | 5 | 2.9644 | -0.3128 | 0.7973 | 3.8172 | 0.2816 | 6.329 | 0.0231 | 0.5145 | -0.3398 | -0.2401 | -0.0959 | -0.5416 | 0.4971 | 0.4457 | -0.0549 | 0.1154 | 0.0183 | 0.0513 | 0.1613 | -0.0174 | 0.1857 | -12.8219 | 3.6777 | -23.7907 | 6 | 3.6148 | -0.5601 | 3.3103 | 3.6585 | -0.7302 | 3.4367 | -0.2839 | 0.213 | 0.7127 | -0.1981 | 0.1637 | 0.1908 | -0.5568 | -0.1947 | 0.2468 | 0.1421 | -0.0231 | -0.0185 | 0.1363 | 0.0403 | 0.136 | -15.8859 | 12.3248 | -24.0598 | 7 | 2.1479 | 0.2063 | 0.3475 | 0.5885 | 2.0455 | 7.4863 | -0.0197 | 0.003 | 0.0012 | -0.0827 | -0.026 | -0.1681 | -0.2104 | 0.141 | 0.0257 | 0.0591 | -0.0217 | 0.0057 | 0.0543 | 0.0163 | 0.0754 | -11.4807 | 12.1366 | -11.2057 | 8 | 2.9924 | 0.585 | 1.8544 | 2.74 | 0.4886 | 4.6091 | -0.0485 | -0.0324 | -0.3503 | 0.1149 | 0.2042 | -0.3925 | 0.4815 | 0.3613 | -0.173 | 0.0934 | -0.0103 | 0.017 | 0.1396 | 0.003 | 0.148 | -5.4548 | 9.0103 | -7.3842 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
---|
1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 1 through 23 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 24 through 47 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 48 through 54 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 55 through 74 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 75 through 80 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 81 through 86 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 87 through 99 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 100 through 106 ) | | | | | | | |
|
---|