ソフトウェア | 名称 | バージョン | 分類 |
---|
REFMAC | 5.8.0352精密化 | autoPROC | | データ削減 | autoPROC | | 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 / 解像度: 1.4→34.404 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.956 / WRfactor Rfree: 0.281 / WRfactor Rwork: 0.226 / SU B: 1.772 / SU ML: 0.066 / Average fsc free: 0.9374 / Average fsc work: 0.9574 / 交差検証法: FREE R-VALUE / ESU R: 0.081 / ESU R Free: 0.086 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2567 | 591 | 4.793 % |
---|
Rwork | 0.2159 | 11739 | - |
---|
all | 0.218 | - | - |
---|
obs | - | 12330 | 88.141 % |
---|
|
---|
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: 15.483 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0.058 Å2 | -0 Å2 | 0 Å2 |
---|
2- | - | -0.149 Å2 | -0 Å2 |
---|
3- | - | - | 0.091 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.4→34.404 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 0 | 486 | 8 | 109 | 603 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.009 | 0.011 | 547 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.017 | 271 | X-RAY DIFFRACTION | r_ext_dist_refined_b0 | 0.001 | 4 | X-RAY DIFFRACTION | r_angle_refined_deg3.046 | 1.784 | 841 | X-RAY DIFFRACTION | r_angle_other_deg0.494 | 1.557 | 639 | X-RAY DIFFRACTION | r_chiral_restr0.149 | 0.2 | 94 | X-RAY DIFFRACTION | r_gen_planes_refined0.03 | 0.02 | 292 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 88 | X-RAY DIFFRACTION | r_nbd_refined0.249 | 0.2 | 43 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.214 | 0.2 | 288 | X-RAY DIFFRACTION | r_nbtor_refined0.245 | 0.2 | 199 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.096 | 0.2 | 138 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.17 | 0.2 | 60 | X-RAY DIFFRACTION | r_metal_ion_refined0.095 | 0.2 | 2 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.049 | 0.2 | 3 | X-RAY DIFFRACTION | r_nbd_other0.155 | 0.2 | 28 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.115 | 0.2 | 9 | X-RAY DIFFRACTION | r_scbond_it2.405 | 1.774 | 547 | X-RAY DIFFRACTION | r_scbond_other1.977 | 1.767 | 546 | X-RAY DIFFRACTION | r_scangle_it3.712 | 2.68 | 845 | X-RAY DIFFRACTION | r_scangle_other3.708 | 2.678 | 845 | X-RAY DIFFRACTION | r_lrange_it5.531 | 23.011 | 798 | X-RAY DIFFRACTION | r_lrange_other5.412 | 20.564 | 771 | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
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 |
---|
1.4-1.436 | 0.298 | 17 | 0.313 | 381 | 0.313 | 1002 | 0.928 | 0.924 | 39.7206 | 0.297 | 1.436-1.476 | 0.381 | 24 | 0.3 | 481 | 0.304 | 972 | 0.889 | 0.929 | 51.9547 | 0.28 | 1.476-1.518 | 0.366 | 32 | 0.315 | 612 | 0.317 | 969 | 0.865 | 0.921 | 66.4603 | 0.281 | 1.518-1.565 | 0.395 | 45 | 0.293 | 778 | 0.298 | 931 | 0.901 | 0.929 | 88.3996 | 0.245 | 1.565-1.616 | 0.439 | 38 | 0.331 | 778 | 0.336 | 909 | 0.828 | 0.917 | 89.769 | 0.268 | 1.616-1.673 | 0.291 | 37 | 0.27 | 840 | 0.271 | 886 | 0.959 | 0.953 | 98.9842 | 0.226 | 1.673-1.736 | 0.311 | 41 | 0.23 | 795 | 0.234 | 843 | 0.95 | 0.963 | 99.1696 | 0.184 | 1.736-1.806 | 0.206 | 41 | 0.213 | 778 | 0.213 | 828 | 0.97 | 0.97 | 98.913 | 0.184 | 1.806-1.886 | 0.33 | 51 | 0.226 | 722 | 0.233 | 783 | 0.941 | 0.965 | 98.7229 | 0.194 | 1.886-1.978 | 0.249 | 28 | 0.243 | 725 | 0.243 | 762 | 0.963 | 0.963 | 98.8189 | 0.218 | 1.978-2.085 | 0.263 | 36 | 0.211 | 682 | 0.213 | 719 | 0.947 | 0.971 | 99.8609 | 0.202 | 2.085-2.211 | 0.228 | 30 | 0.192 | 641 | 0.193 | 675 | 0.967 | 0.975 | 99.4074 | 0.184 | 2.211-2.363 | 0.241 | 35 | 0.202 | 617 | 0.204 | 653 | 0.962 | 0.974 | 99.8469 | 0.202 | 2.363-2.551 | 0.284 | 27 | 0.197 | 580 | 0.201 | 608 | 0.959 | 0.975 | 99.8355 | 0.208 | 2.551-2.793 | 0.296 | 20 | 0.209 | 538 | 0.212 | 558 | 0.951 | 0.972 | 100 | 0.232 | 2.793-3.12 | 0.292 | 20 | 0.219 | 500 | 0.221 | 520 | 0.936 | 0.969 | 100 | 0.258 | 3.12-3.598 | 0.223 | 21 | 0.18 | 430 | 0.183 | 453 | 0.981 | 0.984 | 99.5585 | 0.242 | 3.598-4.395 | 0.196 | 22 | 0.159 | 375 | 0.161 | 398 | 0.978 | 0.984 | 99.7487 | 0.207 | 4.395-6.165 | 0.218 | 19 | 0.23 | 292 | 0.23 | 313 | 0.986 | 0.971 | 99.361 | 0.31 | 6.165-34.404 | 0.205 | 7 | 0.251 | 192 | 0.249 | 203 | 0.978 | 0.96 | 98.0296 | 0.338 |
|
---|