6LRI
Human cGAS catalytic domain bound with compound 17
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-01-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 216.150, 48.292, 88.999 |
| Unit cell angles | 90.00, 112.25, 90.00 |
Refinement procedure
| Resolution | 42.440 - 2.500 |
| R-factor | 0.2384 |
| Rwork | 0.237 |
| R-free | 0.26520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4lev |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.664 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.6.1) |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.440 |
| High resolution limit [Å] | 2.400 | 6.510 | 2.400 |
| Rmerge | 0.079 | 0.032 | 1.565 |
| Rmeas | 0.087 | 0.035 | 1.725 |
| Rpim | 0.037 | 0.015 | 0.716 |
| Total number of observations | 175578 | ||
| Number of reflections | 32429 | 1767 | 1630 |
| <I/σ(I)> | 11.6 | ||
| Completeness [%] | 96.0 | 98.5 | 99.2 |
| Redundancy | 5.4 | 5.5 | 5.7 |
| CC(1/2) | 0.997 | 0.528 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 18-20% V/V PEG 3350, 0.2M AMMONIUM CITRATE (PH 7) |
