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. |
