ソフトウェア | 名称 | バージョン | 分類 |
---|
PHENIX | (1.14_3260: ???)精密化 | Aimless | | データスケーリング | XDS | | データ削減 | PHASER | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 分子置換 / 解像度: 2.913→39.139 Å / SU ML: 0.43 / 交差検証法: FREE R-VALUE / σ(F): 1.96 / 位相誤差: 29.63 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2619 | 1967 | 10.01 % |
---|
Rwork | 0.2413 | - | - |
---|
obs | 0.2434 | 19644 | 97.96 % |
---|
|
---|
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 |
---|
精密化ステップ | サイクル: LAST / 解像度: 2.913→39.139 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 6199 | 0 | 165 | 0 | 6364 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.011 | 6550 | X-RAY DIFFRACTION | f_angle_d1.378 | 8851 | X-RAY DIFFRACTION | f_dihedral_angle_d22.948 | 2238 | X-RAY DIFFRACTION | f_chiral_restr0.068 | 978 | X-RAY DIFFRACTION | f_plane_restr0.008 | 1067 | | | | | |
|
---|
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 (%) |
---|
2.9132-2.986 | 0.3189 | 131 | 0.3189 | 1216 | X-RAY DIFFRACTION | 96 | 2.986-3.0667 | 0.3223 | 153 | 0.2879 | 1286 | X-RAY DIFFRACTION | 97 | 3.0667-3.1569 | 0.3458 | 124 | 0.2877 | 1245 | X-RAY DIFFRACTION | 99 | 3.1569-3.2588 | 0.3365 | 152 | 0.301 | 1263 | X-RAY DIFFRACTION | 97 | 3.2588-3.3752 | 0.3563 | 132 | 0.2723 | 1265 | X-RAY DIFFRACTION | 98 | 3.3752-3.5102 | 0.304 | 150 | 0.2604 | 1276 | X-RAY DIFFRACTION | 98 | 3.5102-3.6699 | 0.2669 | 138 | 0.2432 | 1254 | X-RAY DIFFRACTION | 98 | 3.6699-3.8632 | 0.2418 | 135 | 0.2408 | 1314 | X-RAY DIFFRACTION | 98 | 3.8632-4.105 | 0.2582 | 143 | 0.2315 | 1232 | X-RAY DIFFRACTION | 99 | 4.105-4.4216 | 0.2346 | 148 | 0.2225 | 1295 | X-RAY DIFFRACTION | 98 | 4.4216-4.8658 | 0.2603 | 135 | 0.1979 | 1238 | X-RAY DIFFRACTION | 98 | 4.8658-5.5682 | 0.2451 | 139 | 0.2435 | 1265 | X-RAY DIFFRACTION | 99 | 5.5682-7.0087 | 0.2568 | 144 | 0.2649 | 1282 | X-RAY DIFFRACTION | 98 | 7.0087-39.139 | 0.2126 | 143 | 0.2126 | 1246 | X-RAY DIFFRACTION | 97 |
|
---|
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 | 0.5035 | 0.7665 | -1.1067 | 0.1632 | -0.097 | 0.9953 | -0.0298 | 0.0646 | 0.0605 | 0.0149 | -0.0801 | 0.54 | 0.1273 | 0.0573 | 0 | 0.2844 | -0.0461 | -0.0377 | 0.3548 | -0.0054 | 0.3549 | 7.9608 | 8.8252 | 56.7476 | 2 | 0.028 | 0.2966 | -0.4357 | 1.3339 | 0.0421 | 1.0985 | 0.1111 | -0.0046 | 0.0667 | 0.2124 | -0.0834 | 0.1584 | 0.1306 | 0.0526 | 0 | 0.3376 | -0.036 | 0.0333 | 0.3731 | -0.0125 | 0.4596 | 12.7907 | 6.5094 | 66.1901 | 3 | 0.0966 | 0.364 | 0.4655 | 0.3378 | 0.0028 | 0.8442 | 0.0412 | 0.0335 | 0.0579 | 0.3558 | -0.0847 | 0.1058 | -0.0282 | -0.0174 | -0 | 0.6657 | -0.1376 | 0.1265 | 0.5381 | -0.0571 | 0.5035 | 10.4881 | 9.5951 | 78.6519 | 4 | 0.2682 | 0.0558 | 0.3803 | -0.1079 | -0.1233 | 0.2532 | 0.3525 | -0.1699 | 0.4422 | 0.2139 | -0.4252 | 1.0582 | -0.0867 | -0.0778 | -0 | 0.5933 | -0.1181 | 0.2376 | 0.4796 | -0.0459 | 0.4733 | 6.894 | 21.5364 | 82.3739 | 5 | 2.0002 | 2.001 | 1.9992 | 1.9999 | 1.9988 | 5.6738 | -0.2035 | -0.162 | 0.1929 | 0.0638 | -0.0379 | 0.1437 | -0.073 | 0.1421 | 0.0684 | 1.6247 | -0.1118 | 0.2447 | 0.7471 | 0.4567 | 1.2392 | 8.8196 | -8.1314 | 92.7548 | 6 | 0.2947 | -0.4783 | 0.0406 | 0.2804 | -0.6616 | 1.1202 | 0.1066 | -0.0063 | -0.1046 | -0.0133 | 0.0305 | 0.1931 | -0.1101 | -0.0114 | -0 | 0.2836 | 0.0617 | -0.0528 | 0.3957 | 0.0227 | 0.3394 | 9.2108 | 6.0748 | 28.1018 | 7 | 0.3696 | -0.0993 | 0.4979 | 0.0917 | 0.0937 | -0.0835 | -0.1178 | -0.1193 | 0.0633 | -0.945 | 0.0699 | 0.4379 | 0.002 | -0.0517 | 0 | 0.6294 | -0.046 | -0.0009 | 0.4519 | 0.0378 | 0.541 | 5.1288 | 10.6553 | 38.9127 | 8 | 0.51 | -0.0716 | 0.8959 | -0.0156 | 0.5379 | 0.8097 | 0.0207 | -0.0532 | -0.1442 | -0.2708 | -0.0981 | -0.0444 | -0.3366 | -0.0836 | 0 | 0.351 | 0.0292 | 0.042 | 0.4152 | 0.0275 | 0.4605 | 12.7645 | 13.591 | 28.0081 | 9 | -0.4419 | 0.3732 | 0.1575 | 1.5728 | 0.5275 | 0.9094 | -0.0566 | -0.1646 | 0.0576 | -0.204 | -0.0542 | 0.1752 | 0.0317 | -0.0328 | 0 | 0.297 | 0.0725 | -0.0697 | 0.3897 | -0.023 | 0.4301 | 9.7565 | 7.069 | 22.1398 | 10 | -0.2041 | -0.7887 | 0.1703 | 0.0591 | -0.282 | 0.2395 | 0.0877 | -0.1614 | 0.415 | -0.6148 | -0.3774 | -0.2524 | 0.1935 | -0.0572 | -0 | 0.6574 | 0.1157 | -0.0768 | 0.3824 | 0.0369 | 0.5597 | 18.6571 | 8.3646 | 7.3086 | 11 | 0.0408 | 0.4021 | -0.4048 | 0.236 | -0.8524 | 0.6935 | 0.049 | 0.1073 | 0.0852 | -0.5674 | -0.0464 | 0.1114 | -0.1868 | -0.022 | 0 | 0.6855 | 0.0685 | -0.123 | 0.5221 | -0.0208 | 0.6043 | 12.1935 | 10.7147 | 10.5589 | 12 | -0.08 | -0.4548 | -0.0106 | 0.1289 | 0.9202 | 0.495 | 0.2413 | -0.3366 | -0.2504 | -1.014 | -0.3793 | 0.2717 | 0.2207 | -0.1471 | 0 | 0.5604 | 0.165 | -0.1915 | 0.3988 | -0.1295 | 0.4929 | 4.3236 | -4.8379 | 8.9133 | 13 | 6.2558 | 2.0003 | -2.2714 | 2 | -3.0207 | 2.5388 | 0.2345 | 0.0573 | -0.2308 | 0.3236 | -0.1519 | -0.4133 | 0.015 | -0.0514 | -0.0354 | 1.7986 | -0.1712 | 0.4524 | 0.6797 | 0.3669 | 0.3568 | 7.3849 | 25.0603 | -4.3295 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
---|
1 | X-RAY DIFFRACTION | 1 | chain 'B' and (resid 1 through 90 )2 | X-RAY DIFFRACTION | 2 | chain 'B' and (resid 91 through 269 )3 | X-RAY DIFFRACTION | 3 | chain 'B' and (resid 270 through 364 )4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 365 through 401 )5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 402 through 403 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 1 through 60 )7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 61 through 90 )8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 91 through 146 )9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 147 through 243 )10 | X-RAY DIFFRACTION | 10 | chain 'A' and (resid 244 through 291 )11 | X-RAY DIFFRACTION | 11 | chain 'A' and (resid 292 through 347 )12 | X-RAY DIFFRACTION | 12 | chain 'A' and (resid 348 through 401 )13 | X-RAY DIFFRACTION | 13 | chain 'A' and (resid 402 through 403 ) | | | | | | | | | | | | |
|
---|