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 | 2 | データ抽出 | | d*TREK | | データスケーリング | | d*TREK | | データ削減 | | SOLVE | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.57→42.12 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.945 / SU B: 2.873 / SU ML: 0.054 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.085 / ESU R Free: 0.087 / 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 | 0.207 | 3345 | 5 % | RANDOM |
---|
Rwork | 0.173 | - | - | - |
---|
all | 0.175 | 66821 | - | - |
---|
obs | 0.175 | 66730 | 95.75 % | - |
---|
|
---|
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 mean: 25.185 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0.38 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | -0.75 Å2 | 0 Å2 |
---|
3- | - | - | 0.37 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.57→42.12 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 3727 | 0 | 2 | 464 | 4193 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.011 | 0.022 | 3886 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 3355 | X-RAY DIFFRACTION | r_angle_refined_deg1.318 | 1.95 | 5274 | X-RAY DIFFRACTION | r_angle_other_deg0.775 | 3 | 7865 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.427 | 5 | 497 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg33.192 | 25.692 | 195 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg11.545 | 15 | 664 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg18.45 | 15 | 12 | X-RAY DIFFRACTION | r_chiral_restr0.08 | 0.2 | 562 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 4416 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 768 | X-RAY DIFFRACTION | r_nbd_refined0.231 | 0.2 | 893 | X-RAY DIFFRACTION | r_nbd_other0.179 | 0.2 | 3625 | X-RAY DIFFRACTION | r_nbtor_refined0.194 | 0.2 | 2004 | X-RAY DIFFRACTION | r_nbtor_other0.084 | 0.2 | 2261 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.133 | 0.2 | 402 | X-RAY DIFFRACTION | r_metal_ion_refined0.152 | 0.2 | 1 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.111 | 0.2 | 4 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.208 | 0.2 | 30 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.128 | 0.2 | 20 | X-RAY DIFFRACTION | r_mcbond_it0.752 | 1.5 | 2416 | X-RAY DIFFRACTION | r_mcbond_other0.216 | 1.5 | 981 | X-RAY DIFFRACTION | r_mcangle_it1.155 | 2 | 3826 | X-RAY DIFFRACTION | r_scbond_it2.031 | 3 | 1652 | X-RAY DIFFRACTION | r_scangle_it3.004 | 4.5 | 1435 | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 1.57→1.608 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.356 | 111 | - |
---|
Rwork | 0.319 | 2314 | - |
---|
obs | - | 2425 | 47.87 % |
---|
|
---|
精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
---|
1 | 0.8721 | 0.0621 | -0.3966 | 0.8881 | -0.2233 | 2.2389 | 0.04 | -0.0123 | 0.0007 | 0.0682 | 0.0992 | 0.1791 | 0.0374 | -0.3389 | -0.1392 | -0.1848 | -0.0072 | -0.0183 | -0.1218 | 0.041 | -0.1321 | 35.3595 | 53.4966 | 23.5716 | 2 | 0.8772 | 0.1367 | -0.2502 | 1.0372 | -0.0657 | 1.6892 | -0.0432 | -0.0288 | -0.0731 | -0.0611 | 0.0398 | -0.1426 | 0.2597 | 0.2447 | 0.0034 | -0.1279 | 0.0286 | -0.0256 | -0.1593 | 0.0007 | -0.1229 | 53.8102 | 41.8834 | 12.6305 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -0.0001 | 0 | -0.0002 | -0.0002 | 0 | 0 | 54.5448 | 40.4997 | 13.4614 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -0.0001 | -0.0002 | 0 | -0.0001 | 0 | -0.0001 | 34.9035 | 53.0223 | 25.0619 |
|
---|
精密化 TLSグループ | Refine-ID: X-RAY DIFFRACTION / Selection: ALL ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
---|
1 | 1 | AA14 - 251 | 14 - 251 | 2 | 2 | BB14 - 250 | 14 - 250 | 3 | 3 | BC601 | 1 | 4 | 4 | AD602 | 1 | | | | | | | | |
|
---|