7KVX
Structure of hSTING in complex with novel carbocyclic pyrimidine CDN 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-08-29 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.1806 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 89.495, 78.539, 36.010 |
| Unit cell angles | 90.00, 96.52, 90.00 |
Refinement procedure
| Resolution | 35.800 - 2.480 |
| R-factor | 0.1842 |
| Rwork | 0.181 |
| R-free | 0.24150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ksy |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.574 |
| Data reduction software | HKL-2000 |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.460 | 44.460 | 2.580 |
| High resolution limit [Å] | 2.480 | 8.940 | 2.480 |
| Rmerge | 0.104 | 0.038 | 1.269 |
| Rmeas | 0.119 | 0.044 | 1.457 |
| Rpim | 0.057 | 0.021 | 0.704 |
| Total number of observations | 36429 | 747 | 4099 |
| Number of reflections | 8802 | 196 | 988 |
| <I/σ(I)> | 8.4 | 27.4 | 1.1 |
| Completeness [%] | 99.7 | 98.6 | 99.7 |
| Redundancy | 4.1 | 3.8 | 4.1 |
| CC(1/2) | 0.997 | 0.998 | 0.381 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 26.0% PEG 3350, 0.200M Ammonium Sulfate, 0.1M bis-tris pH 7.0 |
