ソフトウェア | 名称 | バージョン | 分類 | NB |
---|
DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | REFMAC | | 精密化 | | PDB_EXTRACT | 3.006 | データ抽出 | | EPICS-based | data aquisition systemデータ収集 | | |
|
---|
精密化 | 解像度: 1.75→27.27 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.927 / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.853 / SU B: 4.462 / SU ML: 0.085 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.134 / ESU R Free: 0.13 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.231 | 1624 | 5.1 % | RANDOM |
---|
Rwork | 0.186 | - | - | - |
---|
obs | 0.188 | 31926 | 99.15 % | - |
---|
all | - | 31926 | - | - |
---|
|
---|
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 |
---|
原子変位パラメータ | Biso max: 64.59 Å2 / Biso mean: 24.179 Å2 / Biso min: 4.39 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0.36 Å2 | 0 Å2 | -1.08 Å2 |
---|
2- | - | -0.64 Å2 | 0 Å2 |
---|
3- | - | - | -0.58 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.75→27.27 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2454 | 0 | 34 | 467 | 2955 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.008 | 0.022 | 2540 | X-RAY DIFFRACTION | r_angle_refined_deg1.016 | 1.97 | 3417 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.766 | 5 | 301 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg37.17 | 25.433 | 127 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.52 | 15 | 470 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg7.708 | 15 | 10 | X-RAY DIFFRACTION | r_chiral_restr0.073 | 0.2 | 352 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.02 | 1920 | X-RAY DIFFRACTION | r_nbd_refined0.188 | 0.2 | 1295 | X-RAY DIFFRACTION | r_nbtor_refined0.299 | 0.2 | 1768 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.102 | 0.2 | 335 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.151 | 0.2 | 31 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.111 | 0.2 | 32 | X-RAY DIFFRACTION | r_mcbond_it0.542 | 1.5 | 1566 | X-RAY DIFFRACTION | r_mcangle_it0.868 | 2 | 2440 | X-RAY DIFFRACTION | r_scbond_it1.418 | 3 | 1117 | X-RAY DIFFRACTION | r_scangle_it2.302 | 4.5 | 977 | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 1.75→1.799 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.318 | 108 | - |
---|
Rwork | 0.254 | 2026 | - |
---|
all | - | 2134 | - |
---|
obs | - | - | 90.5 % |
---|
|
---|
精密化 TLS | 手法: refined / Origin x: -5.7473 Å / Origin y: 4.1114 Å / Origin z: 12.7573 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
---|
T | -0.1284 Å2 | 0.0055 Å2 | 0.0207 Å2 | - | -0.1036 Å2 | 0.001 Å2 | - | - | -0.082 Å2 |
---|
L | 0.5102 °2 | 0.1249 °2 | 0.5194 °2 | - | 0.4275 °2 | 0.2879 °2 | - | - | 1.7774 °2 |
---|
S | 0.0027 Å ° | 0.018 Å ° | -0.0025 Å ° | -0.0143 Å ° | -0.0094 Å ° | 0.0119 Å ° | -0.0343 Å ° | -0.0072 Å ° | 0.0067 Å ° |
---|
|
---|