5V8O
Discovery of a high affinity inhibitor of cGAS
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-10-01 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 216.729, 48.060, 89.488 |
Unit cell angles | 90.00, 110.65, 90.00 |
Refinement procedure
Resolution | 52.310 - 3.100 |
R-factor | 0.225 |
Rwork | 0.224 |
R-free | 0.25200 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.090 |
Data reduction software | Aimless |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 52.310 |
High resolution limit [Å] | 3.100 |
Rpim | 0.045 |
Number of reflections | 15629 |
<I/σ(I)> | 10.6 |
Completeness [%] | 97.1 |
Redundancy | 5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | Protein was concentrated to 6 mg/ml, and then mixed at a 2:1 ratio with PEG 3350 (18-20% v/v), 0.2 M ammonium citrate (pH 7) in a sitting drop well at 277 K. Cryoprotectant was made using mother liquor at a final concentration of 23% PEG 3350. |