ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5.8.0352精密化 | XDS | Feb 5, 2021 (BUILT 20210323)データ削減 | Aimless | 0.7.9データスケーリング | MOLREP | 11.9.02位相決定 | | | | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: AF-Q8A745-F1 解像度: 1.8→47.236 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.969 / SU B: 8.169 / SU ML: 0.113 / 交差検証法: FREE R-VALUE / ESU R: 0.13 / ESU R Free: 0.118 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.1985 | 1340 | 4.857 % |
---|
Rwork | 0.1663 | 26251 | - |
---|
all | 0.168 | - | - |
---|
obs | - | 27591 | 99.862 % |
---|
|
---|
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: 35.846 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -1.935 Å2 | -0 Å2 | 0.463 Å2 |
---|
2- | - | 3.512 Å2 | 0 Å2 |
---|
3- | - | - | -1.642 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.8→47.236 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2623 | 0 | 18 | 125 | 2766 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.014 | 0.012 | 2695 | X-RAY DIFFRACTION | r_bond_other_d0.007 | 0.016 | 2535 | X-RAY DIFFRACTION | r_angle_refined_deg1.925 | 1.624 | 3636 | X-RAY DIFFRACTION | r_angle_other_deg0.731 | 1.569 | 5915 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.154 | 5 | 333 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg12.933 | 5 | 12 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.555 | 10 | 505 | X-RAY DIFFRACTION | r_dihedral_angle_6_deg17.592 | 10 | 118 | X-RAY DIFFRACTION | r_chiral_restr0.098 | 0.2 | 411 | X-RAY DIFFRACTION | r_gen_planes_refined0.012 | 0.02 | 3002 | X-RAY DIFFRACTION | r_gen_planes_other0.004 | 0.02 | 498 | X-RAY DIFFRACTION | r_nbd_refined0.214 | 0.2 | 532 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.169 | 0.2 | 2354 | X-RAY DIFFRACTION | r_nbtor_refined0.169 | 0.2 | 1306 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.076 | 0.2 | 1524 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.135 | 0.2 | 116 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.19 | 0.2 | 14 | X-RAY DIFFRACTION | r_nbd_other0.19 | 0.2 | 65 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.152 | 0.2 | 11 | X-RAY DIFFRACTION | r_mcbond_it3.379 | 2.843 | 1338 | X-RAY DIFFRACTION | r_mcbond_other3.349 | 2.843 | 1338 | X-RAY DIFFRACTION | r_mcangle_it4.329 | 4.247 | 1669 | X-RAY DIFFRACTION | r_mcangle_other4.328 | 4.249 | 1670 | X-RAY DIFFRACTION | r_scbond_it5.082 | 3.46 | 1357 | X-RAY DIFFRACTION | r_scbond_other5.08 | 3.46 | 1358 | X-RAY DIFFRACTION | r_scangle_it7.177 | 4.942 | 1967 | X-RAY DIFFRACTION | r_scangle_other7.175 | 4.942 | 1968 | X-RAY DIFFRACTION | r_lrange_it8.63 | 43.377 | 3005 | X-RAY DIFFRACTION | r_lrange_other8.613 | 42.569 | 2982 | X-RAY DIFFRACTION | r_ncsr_local_group_10.149 | 0.05 | 4574 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | Refine-ID | タイプ | Rms dev position (Å) | Weight position |
---|
1 | 1 | AX-RAY DIFFRACTION | Local ncs0.14949 | 0.05007 | 1 | 2 | AX-RAY DIFFRACTION | Local ncs0.14949 | 0.05007 | | | | |
|
---|
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 |
---|
1.8-1.847 | 0.304 | 100 | 0.315 | 1943 | 0.315 | 2049 | 0.919 | 0.898 | 99.7072 | 0.306 | 1.847-1.897 | 0.281 | 109 | 0.287 | 1864 | 0.286 | 1973 | 0.932 | 0.923 | 100 | 0.272 | 1.897-1.952 | 0.271 | 83 | 0.25 | 1823 | 0.251 | 1906 | 0.919 | 0.947 | 100 | 0.235 | 1.952-2.012 | 0.246 | 100 | 0.231 | 1777 | 0.232 | 1878 | 0.949 | 0.96 | 99.9467 | 0.213 | 2.012-2.078 | 0.272 | 82 | 0.198 | 1734 | 0.201 | 1816 | 0.942 | 0.97 | 100 | 0.182 | 2.078-2.151 | 0.22 | 102 | 0.175 | 1647 | 0.178 | 1749 | 0.972 | 0.979 | 100 | 0.162 | 2.151-2.232 | 0.221 | 82 | 0.162 | 1606 | 0.165 | 1691 | 0.972 | 0.982 | 99.8226 | 0.151 | 2.232-2.323 | 0.277 | 86 | 0.159 | 1543 | 0.165 | 1637 | 0.958 | 0.984 | 99.5113 | 0.15 | 2.323-2.426 | 0.243 | 87 | 0.151 | 1496 | 0.156 | 1584 | 0.969 | 0.986 | 99.9369 | 0.144 | 2.426-2.544 | 0.233 | 68 | 0.169 | 1425 | 0.171 | 1494 | 0.967 | 0.984 | 99.9331 | 0.166 | 2.544-2.681 | 0.22 | 60 | 0.178 | 1365 | 0.18 | 1425 | 0.971 | 0.983 | 100 | 0.175 | 2.681-2.843 | 0.186 | 59 | 0.156 | 1284 | 0.158 | 1343 | 0.978 | 0.986 | 100 | 0.161 | 2.843-3.038 | 0.194 | 46 | 0.161 | 1220 | 0.162 | 1268 | 0.978 | 0.984 | 99.8423 | 0.169 | 3.038-3.281 | 0.193 | 46 | 0.165 | 1135 | 0.166 | 1184 | 0.977 | 0.984 | 99.7466 | 0.175 | 3.281-3.592 | 0.181 | 44 | 0.153 | 1040 | 0.154 | 1087 | 0.98 | 0.986 | 99.724 | 0.171 | 3.592-4.013 | 0.179 | 51 | 0.143 | 944 | 0.145 | 995 | 0.983 | 0.988 | 100 | 0.163 | 4.013-4.629 | 0.146 | 54 | 0.124 | 827 | 0.125 | 883 | 0.989 | 0.991 | 99.7735 | 0.146 | 4.629-5.655 | 0.157 | 43 | 0.14 | 694 | 0.141 | 738 | 0.989 | 0.991 | 99.8645 | 0.171 | 5.655-7.941 | 0.168 | 18 | 0.153 | 563 | 0.154 | 587 | 0.981 | 0.988 | 98.9779 | 0.188 | 7.941-47.236 | 0.185 | 20 | 0.181 | 320 | 0.181 | 341 | 0.986 | 0.981 | 99.7067 | 0.2 |
|
---|
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 | 0.4188 | 0.0728 | -0.1806 | 0.705 | 0.3238 | 1.281 | 0.0496 | -0.0016 | 0.0092 | 0.014 | 0.0107 | 0.0324 | -0.071 | -0.1437 | -0.0603 | 0.0136 | 0.0135 | 0.0115 | 0.0291 | 0.0187 | 0.0248 | 5.9441 | -1.4311 | 13.9599 | 2 | 0.4787 | -0.166 | -0.0894 | 0.7692 | 0.1924 | 0.9579 | -0.0064 | 0.0125 | -0.1098 | -0.034 | 0.049 | 0.0099 | 0.1713 | -0.0666 | -0.0426 | 0.0481 | -0.0165 | 0.0059 | 0.0115 | 0.0051 | 0.0684 | 15.1577 | -15.1002 | 3.4425 |
|
---|
精密化 TLSグループ | Selection: ALL |
---|