ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5.8.0352精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | MOLREP | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 分子置換 / 解像度: 2.12→48.61 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.931 / WRfactor Rfree: 0.204 / WRfactor Rwork: 0.16 / SU B: 13.904 / SU ML: 0.174 / Average fsc free: 0.956 / Average fsc work: 0.9708 / 交差検証法: FREE R-VALUE / ESU R: 0.247 / ESU R Free: 0.196 詳細: Hydrogens have been used if present in the input file
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2351 | 1667 | 5.002 % |
---|
Rwork | 0.1886 | 31657 | - |
---|
all | 0.191 | - | - |
---|
obs | - | 33324 | 99.979 % |
---|
|
---|
溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK BULK SOLVENT |
---|
原子変位パラメータ | Biso mean: 33.655 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0.18 Å2 | -0 Å2 | -0.295 Å2 |
---|
2- | - | -0.978 Å2 | -0 Å2 |
---|
3- | - | - | 0.828 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 2.12→48.61 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 4333 | 0 | 127 | 211 | 4671 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.004 | 0.012 | 4598 | X-RAY DIFFRACTION | r_angle_refined_deg1.176 | 1.646 | 6240 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.391 | 5 | 567 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg15.269 | 10 | 27 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.469 | 10 | 749 | X-RAY DIFFRACTION | r_dihedral_angle_6_deg13.958 | 10 | 191 | X-RAY DIFFRACTION | r_chiral_restr0.092 | 0.2 | 704 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 3363 | X-RAY DIFFRACTION | r_nbd_refined0.212 | 0.2 | 1891 | X-RAY DIFFRACTION | r_nbtor_refined0.307 | 0.2 | 3043 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.143 | 0.2 | 226 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.188 | 0.2 | 52 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.334 | 0.2 | 10 | X-RAY DIFFRACTION | r_mcbond_it1.369 | 2.774 | 2251 | X-RAY DIFFRACTION | r_mcangle_it1.978 | 3.543 | 2811 | X-RAY DIFFRACTION | r_scbond_it3.4 | 3.637 | 2347 | X-RAY DIFFRACTION | r_scangle_it4.357 | 4.522 | 3425 | X-RAY DIFFRACTION | r_lrange_it9.355 | 24.043 | 6681 | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Rfactor all | Num. reflection all | Fsc free | Fsc work | % reflection obs (%) | WRfactor Rwork |
---|
2.12-2.175 | 0.329 | 122 | 0.302 | 2308 | 0.303 | 2432 | 0.925 | 0.937 | 99.9178 | 0.289 | 2.175-2.234 | 0.305 | 120 | 0.27 | 2280 | 0.271 | 2401 | 0.941 | 0.951 | 99.9584 | 0.254 | 2.234-2.299 | 0.344 | 116 | 0.245 | 2197 | 0.25 | 2313 | 0.928 | 0.961 | 100 | 0.22 | 2.299-2.37 | 0.304 | 112 | 0.235 | 2137 | 0.238 | 2249 | 0.941 | 0.965 | 100 | 0.206 | 2.37-2.447 | 0.319 | 110 | 0.241 | 2095 | 0.245 | 2206 | 0.933 | 0.965 | 99.9547 | 0.207 | 2.447-2.533 | 0.268 | 105 | 0.25 | 1988 | 0.251 | 2093 | 0.955 | 0.962 | 100 | 0.213 | 2.533-2.628 | 0.232 | 100 | 0.222 | 1912 | 0.223 | 2012 | 0.964 | 0.97 | 100 | 0.191 | 2.628-2.735 | 0.241 | 98 | 0.207 | 1861 | 0.209 | 1959 | 0.961 | 0.975 | 100 | 0.173 | 2.735-2.856 | 0.249 | 96 | 0.204 | 1819 | 0.207 | 1915 | 0.96 | 0.975 | 100 | 0.172 | 2.856-2.995 | 0.259 | 90 | 0.189 | 1707 | 0.192 | 1797 | 0.96 | 0.979 | 100 | 0.157 | 2.995-3.157 | 0.208 | 86 | 0.175 | 1628 | 0.177 | 1714 | 0.974 | 0.981 | 100 | 0.149 | 3.157-3.347 | 0.215 | 82 | 0.164 | 1556 | 0.167 | 1638 | 0.976 | 0.984 | 100 | 0.145 | 3.347-3.577 | 0.255 | 76 | 0.173 | 1445 | 0.176 | 1521 | 0.959 | 0.984 | 100 | 0.157 | 3.577-3.862 | 0.202 | 72 | 0.165 | 1371 | 0.167 | 1443 | 0.974 | 0.986 | 100 | 0.152 | 3.862-4.228 | 0.185 | 66 | 0.148 | 1261 | 0.15 | 1327 | 0.98 | 0.988 | 100 | 0.137 | 4.228-4.722 | 0.157 | 60 | 0.132 | 1140 | 0.133 | 1200 | 0.988 | 0.99 | 100 | 0.125 | 4.722-5.444 | 0.177 | 53 | 0.144 | 1002 | 0.145 | 1055 | 0.98 | 0.989 | 100 | 0.135 | 5.444-6.647 | 0.268 | 45 | 0.192 | 862 | 0.195 | 907 | 0.968 | 0.981 | 100 | 0.174 | 6.647-9.314 | 0.242 | 36 | 0.171 | 686 | 0.175 | 722 | 0.969 | 0.985 | 100 | 0.165 | 9.314-48.61 | 0.23 | 22 | 0.19 | 402 | 0.192 | 424 | 0.982 | 0.982 | 100 | 0.201 |
|
---|
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 | 4.1344 | -1.2441 | 1.5537 | 2.693 | 0.0398 | 2.8183 | -0.0619 | -0.1593 | -0.0187 | 0.1637 | 0.0927 | -0.0435 | -0.1538 | -0.0503 | -0.0308 | 0.155 | 0.0053 | -0.0154 | 0.2669 | 0.0281 | 0.0822 | -5.792 | 6.7604 | 36.1427 | 2 | 2.2763 | -0.1373 | -2.2789 | 1.9618 | 1.7632 | 9.7563 | -0.0573 | -0.0917 | -0.0993 | 0.1534 | 0.0861 | 0.0189 | 0.0994 | 0.0023 | -0.0288 | 0.1416 | 0.009 | -0.0507 | 0.1875 | 0.0344 | 0.1694 | -5.1383 | -1.889 | 32.2826 | 3 | 2.6291 | 1.1428 | -0.1359 | 3.3612 | -0.3416 | 1.6099 | 0.0329 | 0.285 | 0.1943 | -0.1054 | 0.0204 | 0.2922 | 0.0037 | -0.0867 | -0.0533 | 0.0342 | 0.0332 | 0.0007 | 0.2847 | 0.0108 | 0.1133 | 9.1593 | 11.5305 | 14.9634 | 4 | 7.1162 | 0.8304 | -5.252 | 0.3561 | -1.4098 | 7.818 | -0.0526 | 0.7243 | -0.2899 | -0.1763 | 0.0696 | 0.1509 | 0.1913 | -0.6315 | -0.017 | 0.2682 | -0.0062 | -0.1473 | 0.2731 | -0.0547 | 0.2892 | -3.9572 | 0.669 | 14.5081 | 5 | 4.6149 | 0.8163 | -0.2366 | 4.4642 | 0.1193 | 3.1179 | -0.0247 | -0.1717 | 0.0269 | 0.1491 | 0.0386 | -0.0361 | -0.12 | 0.0012 | -0.0139 | 0.1761 | 0 | -0.0923 | 0.2409 | -0.0125 | 0.0977 | 46.8655 | 28.6631 | 30.4237 | 6 | 1.9323 | -1.3063 | -0.3727 | 1.1644 | 1.8258 | 9.0471 | -0.14 | 0.1494 | 0.0716 | -0.026 | -0.0434 | -0.0037 | -0.5498 | 0.0889 | 0.1834 | 0.235 | -0.0956 | -0.0605 | 0.2892 | 0.0369 | 0.1731 | 43.9545 | 31.6793 | 16.0506 | 7 | 2.5512 | 1.2135 | -0.2764 | 2.848 | -0.9888 | 2.3137 | 0.0332 | 0.0812 | -0.1245 | 0.0178 | -0.072 | -0.1018 | -0.0223 | 0.1399 | 0.0388 | 0.0238 | 0.0102 | -0.0272 | 0.2749 | -0.0114 | 0.0348 | 31.4562 | 11.7308 | 15.5446 | 8 | 4.6759 | 3.5322 | 3.259 | 4.9509 | 4.054 | 6.1922 | -0.0919 | 0.6638 | -0.1167 | -0.3617 | 0.2935 | -0.5759 | -0.2021 | 0.6667 | -0.2016 | 0.1439 | 0.0195 | 0.0418 | 0.3791 | 0.0316 | 0.1368 | 45.5825 | 21.1164 | 9.353 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection | Auth asym-ID | Auth seq-ID |
---|
1 | X-RAY DIFFRACTION | 1 | ALLA1 - 81 | 2 | X-RAY DIFFRACTION | 2 | ALLA82 - 105 | 3 | X-RAY DIFFRACTION | 3 | ALLA106 - 249 | 4 | X-RAY DIFFRACTION | 4 | ALLA250 - 278 | | | | | | | | |
|
---|