ソフトウェア | 名称 | バージョン | 分類 |
---|
BUSTER | 2.10.3精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | |
|
---|
精密化 | 解像度: 2.6→46.28 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.939 / SU R Cruickshank DPI: 0.25 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.249 / SU Rfree Blow DPI: 0.203 / SU Rfree Cruickshank DPI: 0.206
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.215 | 4017 | 5 % | RANDOM |
---|
Rwork | 0.177 | - | - | - |
---|
obs | 0.179 | 80329 | 99.9 % | - |
---|
|
---|
原子変位パラメータ | Biso mean: 89.26 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -4.343 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | -4.343 Å2 | 0 Å2 |
---|
3- | - | - | 8.686 Å2 |
---|
|
---|
Refine analyze | Luzzati coordinate error obs: 0.31 Å |
---|
精密化ステップ | サイクル: 1 / 解像度: 2.6→46.28 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 10299 | 0 | 24 | 573 | 10896 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 | Restraint function | Weight |
---|
X-RAY DIFFRACTION | t_bond_d0.01 | 10517 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.23 | 14265 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 3619 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | | | | X-RAY DIFFRACTION | t_gen_planes | 1845 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 10517 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | 1 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_omega_torsion3.44 | | | | X-RAY DIFFRACTION | t_other_torsion19.81 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 1362 | SEMIHARMONIC5 | X-RAY DIFFRACTION | t_sum_occupancies | | | | X-RAY DIFFRACTION | t_utility_distance | | | | X-RAY DIFFRACTION | t_utility_angle | | | | X-RAY DIFFRACTION | t_utility_torsion | | | | X-RAY DIFFRACTION | t_ideal_dist_contact | 12377 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 2.6→2.62 Å / Total num. of bins used: 50
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2702 | - | 4.98 % |
---|
Rwork | 0.2394 | 1527 | - |
---|
all | 0.2411 | 1607 | - |
---|
obs | - | - | 99.2 % |
---|
|
---|
精密化 TLS | 手法: refined / Origin x: 78.3044 Å / Origin y: -29.716 Å / Origin z: 0.0517 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
---|
T | -0.3014 Å2 | 0.0562 Å2 | -0.0657 Å2 | - | -0.4403 Å2 | -0.0203 Å2 | - | - | -0.3605 Å2 |
---|
L | 0.4905 °2 | -0.2245 °2 | 0.0019 °2 | - | 1.0848 °2 | -0.0497 °2 | - | - | 1.1447 °2 |
---|
S | -0.1295 Å ° | -0.0378 Å ° | 0.1326 Å ° | 0.0341 Å ° | -0.0527 Å ° | 0.2257 Å ° | -0.2725 Å ° | -0.2615 Å ° | 0.1822 Å ° |
---|
|
---|
精密化 TLSグループ | Selection details: { A|* } |
---|