9E5D
Discovery of an Orally Biovailable KRAS G12D Inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-09 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 40.040, 53.710, 88.850 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.960 - 1.360 |
| Rwork | 0.167 |
| R-free | 0.19300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 2.068 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.960 | 1.430 |
| High resolution limit [Å] | 1.360 | 1.360 |
| Rmerge | 0.063 | 0.690 |
| Rmeas | 0.069 | 0.860 |
| Rpim | 0.027 | 0.510 |
| Number of reflections | 33993 | 1701 |
| <I/σ(I)> | 14.1 | 1.1 |
| Completeness [%] | 87.0 | 37.8 |
| Redundancy | 5.7 | 2.3 |
| CC(1/2) | 0.998 | 0.540 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2M (NH4)3 Citrate, 20% (w/v) PEG 3350 |
