8XJJ
Co-crystal structure of SOS-1 and a potent, selective and orally bioavailable SOS1 inhibitor RGT-018
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-12 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 40.760, 83.850, 179.020 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.800 - 2.100 |
R-factor | 0.22202 |
Rwork | 0.220 |
R-free | 0.26389 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ove |
RMSD bond length | 0.008 |
RMSD bond angle | 1.558 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.800 | 2.175 |
High resolution limit [Å] | 2.100 | 2.100 |
Number of reflections | 36854 | 3624 |
<I/σ(I)> | 26.38 | |
Completeness [%] | 100.0 | |
Redundancy | 2 | |
CC(1/2) | 1.000 | 0.927 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 0.1 M imidazole 8.0, 6% PEG 8000 |