ソフトウェア | 名称 | バージョン | 分類 |
---|
PHENIX | (1.21rc1_4958: ???)精密化 | XDS | | データ削減 | Aimless | | データスケーリング | PHENIX | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 分子置換 / 解像度: 1.6→29.25 Å / SU ML: 0.19 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 19.42 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.1891 | 3303 | 5.06 % |
---|
Rwork | 0.1714 | - | - |
---|
obs | 0.1723 | 65234 | 97.5 % |
---|
|
---|
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: 1.6→29.25 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2781 | 0 | 44 | 405 | 3230 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.008 | 2896 | X-RAY DIFFRACTION | f_angle_d1.005 | 3941 | X-RAY DIFFRACTION | f_dihedral_angle_d15.291 | 1034 | X-RAY DIFFRACTION | f_chiral_restr0.055 | 441 | X-RAY DIFFRACTION | f_plane_restr0.009 | 500 | | | | | |
|
---|
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 (%) |
---|
1.6-1.62 | 0.3822 | 115 | 0.3332 | 2064 | X-RAY DIFFRACTION | 78 | 1.62-1.65 | 0.3698 | 116 | 0.3068 | 2119 | X-RAY DIFFRACTION | 83 | 1.65-1.67 | 0.3103 | 130 | 0.2758 | 2300 | X-RAY DIFFRACTION | 87 | 1.67-1.7 | 0.2834 | 136 | 0.2614 | 2470 | X-RAY DIFFRACTION | 94 | 1.7-1.73 | 0.2308 | 135 | 0.2363 | 2599 | X-RAY DIFFRACTION | 100 | 1.73-1.76 | 0.2373 | 119 | 0.2145 | 2655 | X-RAY DIFFRACTION | 100 | 1.76-1.79 | 0.2583 | 162 | 0.2174 | 2581 | X-RAY DIFFRACTION | 100 | 1.79-1.83 | 0.2253 | 149 | 0.2054 | 2621 | X-RAY DIFFRACTION | 100 | 1.83-1.87 | 0.2623 | 145 | 0.2105 | 2605 | X-RAY DIFFRACTION | 100 | 1.87-1.91 | 0.2142 | 137 | 0.2029 | 2656 | X-RAY DIFFRACTION | 100 | 1.91-1.96 | 0.2275 | 131 | 0.19 | 2642 | X-RAY DIFFRACTION | 100 | 1.96-2.02 | 0.1887 | 135 | 0.1671 | 2615 | X-RAY DIFFRACTION | 100 | 2.02-2.08 | 0.1857 | 133 | 0.1694 | 2648 | X-RAY DIFFRACTION | 100 | 2.08-2.14 | 0.1726 | 155 | 0.1621 | 2626 | X-RAY DIFFRACTION | 100 | 2.14-2.22 | 0.1787 | 135 | 0.1592 | 2647 | X-RAY DIFFRACTION | 100 | 2.22-2.31 | 0.1618 | 142 | 0.158 | 2622 | X-RAY DIFFRACTION | 100 | 2.31-2.41 | 0.1829 | 153 | 0.1618 | 2629 | X-RAY DIFFRACTION | 100 | 2.41-2.54 | 0.1755 | 125 | 0.1574 | 2650 | X-RAY DIFFRACTION | 100 | 2.54-2.7 | 0.1933 | 134 | 0.1649 | 2674 | X-RAY DIFFRACTION | 100 | 2.7-2.91 | 0.1658 | 125 | 0.1631 | 2676 | X-RAY DIFFRACTION | 100 | 2.91-3.2 | 0.1671 | 155 | 0.1701 | 2611 | X-RAY DIFFRACTION | 99 | 3.2-3.66 | 0.1913 | 145 | 0.166 | 2697 | X-RAY DIFFRACTION | 100 | 3.66-4.61 | 0.1548 | 138 | 0.143 | 2708 | X-RAY DIFFRACTION | 100 | 4.61-29.25 | 0.2019 | 153 | 0.1777 | 2816 | 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 | 3.3633 | 2.2535 | 2.4184 | 7.7908 | 1.535 | 7.3728 | 0.0347 | -0.5218 | -0.0999 | 0.6755 | -0.3121 | 0.9851 | 0.111 | -0.6127 | 0.1696 | 0.2126 | 0.0502 | 0.0817 | 0.2561 | -0.0233 | 0.3556 | -31.7613 | 3.993 | -12.4027 | 2 | 1.6043 | -0.2744 | 0.6162 | 1.446 | -0.3859 | 1.8737 | -0.0442 | 0.1555 | 0.1597 | 0.0777 | -0.0693 | -0.1287 | -0.1296 | 0.2771 | 0.1066 | 0.1576 | -0.0013 | -0.0009 | 0.1891 | 0.0082 | 0.1787 | -17.9999 | 14.5198 | -24.1795 | 3 | 0.7246 | 0.1697 | -0.9609 | 0.6979 | -1.0972 | 3.1204 | -0.0051 | -0.0735 | -0.084 | 0.0548 | -0.1248 | 0.0087 | 0.1206 | 0.1289 | 0.138 | 0.2708 | 0.0339 | 0.0449 | 0.1937 | -0.0204 | 0.2452 | -10.2051 | -15.9264 | -2.4069 | 4 | 0.9292 | -1.1592 | 0.9224 | 1.4274 | -1.0792 | 0.6682 | 0.2022 | 0.3078 | -0.048 | -0.3426 | -0.2895 | -0.0672 | 0.3034 | 0.2304 | 0.0979 | 0.3449 | 0.1088 | 0.0271 | 0.3235 | -0.0365 | 0.2776 | -10.8866 | -12.752 | -24.2087 | 5 | 1.4388 | -0.9152 | 0.3889 | 2.4321 | -0.2235 | 0.1189 | 0.0563 | 0.1315 | -0.1256 | -0.1374 | -0.1109 | 0.0809 | 0.124 | 0.0833 | 0.0577 | 0.2427 | 0.0695 | 0.0245 | 0.2528 | -0.0308 | 0.1664 | -12.0066 | -11.9736 | -19.1857 | 6 | 0.4521 | 3.3046 | -1.0788 | 2.0005 | -7.9201 | 2.5929 | 0.412 | -0.083 | 1.4895 | 0.6367 | 0.0831 | 0.6066 | -0.6267 | -0.1413 | -0.4578 | 0.504 | 0.0332 | 0.0726 | 0.4082 | -0.0769 | 0.5918 | -24.2022 | -1.8497 | -8.1177 |
|
---|
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 104 through 118 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 120 through 255 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 256 through 307 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 308 through 349 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 350 through 445 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 90 through 94 ) | | | | | |
|
---|