9E5F
Discovery of an Orally Bioavailable KRAS G12D Inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 40.175, 53.630, 90.206 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.099 - 1.350 |
| Rwork | 0.153 |
| R-free | 0.17820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 2.007 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.630 | 1.370 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.040 | 0.300 |
| Rmeas | 0.040 | 0.320 |
| Rpim | 0.010 | 0.100 |
| Number of reflections | 43420 | 2023 |
| <I/σ(I)> | 26.4 | 3.7 |
| Completeness [%] | 99.5 | 95.4 |
| Redundancy | 12.6 | 9 |
| CC(1/2) | 1.000 | 0.960 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M Sodium acetate, pH 4.6,30% PEG 4000 and 0.2M ammonium acetate |
