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) |