7KW1
Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-09-08 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.987 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 89.221, 78.653, 36.026 |
| Unit cell angles | 90.00, 96.57, 90.00 |
Refinement procedure
| Resolution | 44.357 - 1.800 |
| R-factor | 0.1772 |
| Rwork | 0.176 |
| R-free | 0.20000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ksy |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.397 |
| Data reduction software | HKL-2000 |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.360 | 44.320 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
| Rmerge | 0.049 | 0.032 | 0.683 |
| Rmeas | 0.058 | 0.038 | 0.821 |
| Rpim | 0.031 | 0.021 | 0.450 |
| Total number of observations | 639 | 4205 | |
| Number of reflections | 22834 | 189 | 1310 |
| <I/σ(I)> | 11 | 27.7 | 1.6 |
| Completeness [%] | 99.7 | 98.6 | 100 |
| Redundancy | 3.3 | 3.4 | 3.2 |
| CC(1/2) | 0.998 | 0.998 | 0.580 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 25.0% PEG 3350, 0.2M Lithium Sulfate, 0.1M HEPES pH 7.5 |
