ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5.8.0267精密化 | XDS | | データ削減 | Aimless | | データスケーリング | PHASER | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: 4ni6 解像度: 1.442→48.533 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.943 / SU B: 3.055 / SU ML: 0.053 / 交差検証法: FREE R-VALUE / ESU R: 0.079 / ESU R Free: 0.076 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.2226 | 1229 | 4.921 % | Random selection |
---|
Rwork | 0.1679 | 23746 | - | - |
---|
all | 0.171 | - | - | - |
---|
obs | - | 24975 | 97.788 % | - |
---|
|
---|
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: 20.21 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0.569 Å2 | -0 Å2 | -2.71 Å2 |
---|
2- | - | 2.654 Å2 | 0 Å2 |
---|
3- | - | - | -3.166 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.442→48.533 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 1101 | 0 | 1 | 153 | 1255 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.006 | 0.013 | 1123 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.016 | 1033 | X-RAY DIFFRACTION | r_angle_refined_deg1.272 | 1.646 | 1524 | X-RAY DIFFRACTION | r_angle_other_deg1.288 | 1.596 | 2406 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.277 | 5 | 146 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg41.855 | 27.551 | 49 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg11.535 | 15 | 195 | X-RAY DIFFRACTION | r_chiral_restr0.05 | 0.2 | 151 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 1280 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 208 | X-RAY DIFFRACTION | r_nbd_refined0.191 | 0.2 | 182 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.17 | 0.2 | 1015 | X-RAY DIFFRACTION | r_nbtor_refined0.151 | 0.2 | 534 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.071 | 0.2 | 542 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.115 | 0.2 | 111 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.122 | 0.2 | 7 | X-RAY DIFFRACTION | r_nbd_other0.198 | 0.2 | 34 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.14 | 0.2 | 14 | X-RAY DIFFRACTION | r_mcbond_it1.355 | 1.91 | 581 | X-RAY DIFFRACTION | r_mcbond_other1.337 | 1.905 | 580 | X-RAY DIFFRACTION | r_mcangle_it1.875 | 2.874 | 725 | X-RAY DIFFRACTION | r_mcangle_other1.883 | 2.878 | 726 | X-RAY DIFFRACTION | r_scbond_it1.591 | 2.154 | 542 | X-RAY DIFFRACTION | r_scbond_other1.59 | 2.16 | 543 | X-RAY DIFFRACTION | r_scangle_it1.936 | 3.101 | 798 | X-RAY DIFFRACTION | r_scangle_other1.935 | 3.107 | 799 | X-RAY DIFFRACTION | r_lrange_it3.312 | 23.758 | 1212 | X-RAY DIFFRACTION | r_lrange_other3.156 | 23.445 | 1196 | X-RAY DIFFRACTION | r_rigid_bond_restr0.839 | 3 | 2156 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
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 |
---|
1.442-1.479 | 0.312 | 83 | 0.262 | 1554 | 0.265 | 1873 | 0.797 | 0.844 | 87.3999 | 0.202 | 1.479-1.519 | 0.246 | 83 | 0.19 | 1690 | 0.193 | 1826 | 0.895 | 0.913 | 97.0975 | 0.155 | 1.519-1.563 | 0.229 | 82 | 0.168 | 1673 | 0.17 | 1796 | 0.911 | 0.937 | 97.7171 | 0.131 | 1.563-1.612 | 0.214 | 107 | 0.156 | 1577 | 0.16 | 1720 | 0.942 | 0.946 | 97.907 | 0.123 | 1.612-1.664 | 0.213 | 80 | 0.138 | 1566 | 0.142 | 1683 | 0.941 | 0.955 | 97.8015 | 0.114 | 1.664-1.723 | 0.274 | 62 | 0.129 | 1516 | 0.134 | 1602 | 0.926 | 0.957 | 98.5019 | 0.111 | 1.723-1.788 | 0.208 | 61 | 0.177 | 1462 | 0.178 | 1551 | 0.828 | 0.854 | 98.1947 | 0.158 | 1.788-1.861 | 0.222 | 77 | 0.193 | 1433 | 0.194 | 1533 | 0.707 | 0.799 | 98.4997 | 0.176 | 1.861-1.943 | 0.209 | 75 | 0.138 | 1355 | 0.141 | 1446 | 0.935 | 0.944 | 98.8935 | 0.134 | 1.943-2.038 | 0.188 | 94 | 0.13 | 1259 | 0.134 | 1367 | 0.955 | 0.964 | 98.9759 | 0.124 | 2.038-2.148 | 0.201 | 69 | 0.143 | 1243 | 0.145 | 1326 | 0.943 | 0.958 | 98.9442 | 0.144 | 2.148-2.278 | 0.188 | 40 | 0.152 | 1186 | 0.153 | 1236 | 0.957 | 0.955 | 99.1909 | 0.148 | 2.278-2.435 | 0.276 | 57 | 0.158 | 1129 | 0.163 | 1196 | 0.926 | 0.957 | 99.1639 | 0.154 | 2.435-2.629 | 0.225 | 52 | 0.175 | 1030 | 0.177 | 1089 | 0.939 | 0.948 | 99.3572 | 0.173 | 2.629-2.879 | 0.222 | 42 | 0.181 | 970 | 0.182 | 1015 | 0.946 | 0.946 | 99.7044 | 0.179 | 2.879-3.218 | 0.224 | 56 | 0.171 | 859 | 0.175 | 917 | 0.939 | 0.953 | 99.7819 | 0.176 | 3.218-3.713 | 0.2 | 40 | 0.182 | 761 | 0.183 | 801 | 0.954 | 0.96 | 100 | 0.19 | 3.713-4.541 | 0.197 | 33 | 0.154 | 660 | 0.156 | 693 | 0.961 | 0.969 | 100 | 0.166 | 4.541-6.394 | 0.331 | 23 | 0.185 | 522 | 0.189 | 545 | 0.903 | 0.961 | 100 | 0.202 | 6.394-48.533 | 0.188 | 13 | 0.22 | 301 | 0.218 | 314 | 0.944 | 0.926 | 100 | 0.226 |
|
---|