ソフトウェア | 名称 | バージョン | 分類 |
---|
Aimless | 0.5.28データスケーリング | BUSTER | 2.10.3精密化 | PDB_EXTRACT | 3.22 | データ抽出 | XDS | | データ削減 | autoSHARP | | 位相決定 | | |
|
---|
精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2.08→19.7 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.911 / SU R Cruickshank DPI: 0.183 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.229 / SU Rfree Blow DPI: 0.196 / SU Rfree Cruickshank DPI: 0.172
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.28 | 2061 | 5.04 % | RANDOM |
---|
Rwork | 0.24 | - | - | - |
---|
obs | 0.243 | 40891 | 97 % | - |
---|
|
---|
原子変位パラメータ | Biso max: 103.7 Å2 / Biso mean: 30.58 Å2 / Biso min: 6.57 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -1.3739 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 2.4569 Å2 | 0 Å2 |
---|
3- | - | - | -1.083 Å2 |
---|
|
---|
Refine analyze | Luzzati coordinate error obs: 0.34 Å |
---|
精密化ステップ | サイクル: final / 解像度: 2.08→19.7 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2683 | 0 | 0 | 840 | 3523 |
---|
Biso mean | - | - | - | 44.88 | - |
---|
残基数 | - | - | - | - | 350 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | 数 | Restraint function | Weight | Dev ideal |
---|
X-RAY DIFFRACTION | t_dihedral_angle_d1002 | SINUSOIDAL2 | | X-RAY DIFFRACTION | t_trig_c_planes73 | HARMONIC2 | | X-RAY DIFFRACTION | t_gen_planes379 | HARMONIC5 | | X-RAY DIFFRACTION | t_it2712 | HARMONIC20 | | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion357 | 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_contact3673 | SEMIHARMONIC4 | | X-RAY DIFFRACTION | t_bond_d2712 | HARMONIC2 | 0.01 | X-RAY DIFFRACTION | t_angle_deg3650 | HARMONIC2 | 1.15 | X-RAY DIFFRACTION | t_omega_torsion | | | 2.41 | X-RAY DIFFRACTION | t_other_torsion | | | 18.17 | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 2.08→2.13 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2407 | 117 | 4.8 % |
---|
Rwork | 0.2502 | 2319 | - |
---|
all | 0.2497 | 2436 | - |
---|
obs | - | - | 79.24 % |
---|
|
---|
精密化 TLS | 手法: refined / Origin x: -17.3126 Å / Origin y: 87.1274 Å / Origin z: 15.641 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
---|
T | 0.0178 Å2 | -0.0071 Å2 | 0.0103 Å2 | - | 0.0344 Å2 | -0.0145 Å2 | - | - | -0.0304 Å2 |
---|
L | 0.0354 °2 | -0.0754 °2 | 0.2578 °2 | - | 0 °2 | -0.1003 °2 | - | - | 0.2148 °2 |
---|
S | -0.1374 Å ° | -0.0156 Å ° | -0.0394 Å ° | 0.0332 Å ° | 0.0764 Å ° | -0.0568 Å ° | 0.0329 Å ° | 0.0189 Å ° | 0.0611 Å ° |
---|
|
---|
精密化 TLSグループ | Selection details: { A|* } |
---|