8T6D
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 | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 101 |
| Detector technology | PIXEL |
| Collection date | 2018-08-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.11584 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.020, 214.218, 56.044 |
| Unit cell angles | 90.00, 97.17, 90.00 |
Refinement procedure
| Resolution | 49.350 - 2.400 |
| R-factor | 0.2416 |
| Rwork | 0.239 |
| R-free | 0.29600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.001 |
| RMSD bond angle | 0.378 |
| Data reduction software | XDS |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.350 | 2.486 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.140 | 0.850 |
| Number of reflections | 42137 | 4264 |
| <I/σ(I)> | 8.9 | |
| Completeness [%] | 98.4 | 100 |
| Redundancy | 6.7 | |
| CC(1/2) | 0.995 | 0.726 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 19% PEG 3350,100 mM Tris-HCl (pH 8.5), 300 mM Ammonium Sulfate |
