9E8M
Covalent inhibitor VVD-442 bound to the RAS binding domain (RBD) of PI3Ka
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-05-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00003 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 62.390, 88.303, 139.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.887 - 2.827 |
| Rwork | 0.191 |
| R-free | 0.26800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.738 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.887 | 2.980 |
| High resolution limit [Å] | 2.827 | 2.830 |
| Number of reflections | 9522 | 1365 |
| <I/σ(I)> | 6.4 | |
| Completeness [%] | 99.9 | |
| Redundancy | 5.1 | |
| CC(1/2) | 0.982 | 0.621 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 277.15 | 4.8 M ammonium acetate, 0.1 M MES pH 5.5 |
