8T7Q
Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 101 |
| Detector technology | PIXEL |
| Collection date | 2022-07-11 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.788, 212.884, 55.736 |
| Unit cell angles | 90.00, 96.31, 90.00 |
Refinement procedure
| Resolution | 55.400 - 2.100 |
| R-factor | 0.2075 |
| Rwork | 0.205 |
| R-free | 0.26220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.084 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.400 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.055 | |
| Number of reflections | 56960 | 6154 |
| <I/σ(I)> | 8.45 | |
| Completeness [%] | 92.2 | |
| Redundancy | 2 | |
| CC(1/2) | 0.994 | 0.837 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 19% PEG 3350,100 mM Tris-HCl (pH 8.5), 300 mM Ammonium Sulfate |
