8T8Q
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 EIGER X 9M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.093, 211.492, 55.853 |
| Unit cell angles | 90.00, 96.37, 90.00 |
Refinement procedure
| Resolution | 43.610 - 2.270 |
| R-factor | 0.1946 |
| Rwork | 0.192 |
| R-free | 0.24890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.872 |
| 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] | 43.610 | 2.356 |
| High resolution limit [Å] | 2.270 | 2.275 |
| Rmerge | 0.083 | 0.380 |
| Number of reflections | 46175 | 4752 |
| <I/σ(I)> | 5.95 | |
| Completeness [%] | 95.1 | |
| Redundancy | 1.9 | |
| CC(1/2) | 0.982 | 0.736 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 19% PEG3350, 0.3 M Ammonium Sulfate, 0.1 M Tris (pH 8.5) |
