ソフトウェア | 名称 | バージョン | 分類 |
---|
BUSTER | 2.11.5精密化 | Coot | | モデル構築 | XDS | | データ削減 | Aimless | | データスケーリング | MOLREP | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: 4OOY 解像度: 1.28→53.12 Å / Cor.coef. Fo:Fc: 0.9562 / Cor.coef. Fo:Fc free: 0.9433 / SU R Cruickshank DPI: 0.046 / 交差検証法: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.048 / SU Rfree Blow DPI: 0.051 / SU Rfree Cruickshank DPI: 0.049
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.194 | 4226 | 5 % | RANDOM |
---|
Rwork | 0.167 | - | - | - |
---|
obs | 0.1683 | 84509 | 96.36 % | - |
---|
|
---|
原子変位パラメータ | Biso mean: 19.06 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 3.2608 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 0.3274 Å2 | 0 Å2 |
---|
3- | - | - | -3.5883 Å2 |
---|
|
---|
Refine analyze | Luzzati coordinate error obs: 0.136 Å |
---|
精密化ステップ | サイクル: LAST / 解像度: 1.28→53.12 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2828 | 0 | 51 | 369 | 3248 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 | Restraint function | Weight |
---|
X-RAY DIFFRACTION | t_bond_d0.01 | 2954 | HARMONIC2 | X-RAY DIFFRACTION | t_angle_deg1.05 | 4025 | HARMONIC2 | X-RAY DIFFRACTION | t_dihedral_angle_d | 1011 | SINUSOIDAL2 | X-RAY DIFFRACTION | t_incorr_chiral_ct | | | | X-RAY DIFFRACTION | t_pseud_angle | | | | X-RAY DIFFRACTION | t_trig_c_planes | 70 | HARMONIC2 | X-RAY DIFFRACTION | t_gen_planes | 441 | HARMONIC5 | X-RAY DIFFRACTION | t_it | 2954 | HARMONIC20 | X-RAY DIFFRACTION | t_nbd | | | | X-RAY DIFFRACTION | t_omega_torsion4.82 | | | | X-RAY DIFFRACTION | t_other_torsion14.86 | | | | X-RAY DIFFRACTION | t_improper_torsion | | | | X-RAY DIFFRACTION | t_chiral_improper_torsion | 361 | 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 | 3785 | SEMIHARMONIC4 | | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 1.28→1.31 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2083 | 265 | 5.53 % |
---|
Rwork | 0.1849 | 4530 | - |
---|
all | 0.1861 | 4795 | - |
---|
obs | - | - | 96.36 % |
---|
|
---|
精密化 TLS | 手法: refined / Origin x: -6.206 Å / Origin y: -2.987 Å / Origin z: 17.7378 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
---|
T | -0.0375 Å2 | 0.0043 Å2 | 0.0014 Å2 | - | -0.0338 Å2 | -0.0017 Å2 | - | - | -0.0356 Å2 |
---|
L | 0.6324 °2 | -0.0225 °2 | 0.0463 °2 | - | 0.3532 °2 | -0.0737 °2 | - | - | 0.4718 °2 |
---|
S | -0.0176 Å ° | -0.0477 Å ° | -0.0209 Å ° | 0.0002 Å ° | 0.0091 Å ° | 0.0039 Å ° | -0.0134 Å ° | -0.0411 Å ° | 0.0085 Å ° |
---|
|
---|
精密化 TLSグループ | Selection details: { A|* } |
---|