7KVZ
Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-2
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 | 2017-08-01 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.987 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 89.441, 78.273, 35.934 |
Unit cell angles | 90.00, 96.79, 90.00 |
Refinement procedure
Resolution | 44.446 - 2.350 |
R-factor | 0.1777 |
Rwork | 0.175 |
R-free | 0.23080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ksy |
RMSD bond length | 0.004 |
RMSD bond angle | 1.164 |
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] | 44.450 | 44.410 | 2.430 |
High resolution limit [Å] | 2.350 | 9.100 | 2.350 |
Rmerge | 0.072 | 0.039 | 0.563 |
Rmeas | 0.086 | 0.047 | 0.666 |
Rpim | 0.047 | 0.025 | 0.353 |
Total number of observations | 584 | 3472 | |
Number of reflections | 9973 | 185 | 993 |
<I/σ(I)> | 8.2 | 23.5 | 1.6 |
Completeness [%] | 96.6 | 97.7 | 99.7 |
Redundancy | 3.3 | 3.2 | 3.5 |
CC(1/2) | 0.997 | 0.997 | 0.726 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20.0% PEG 3350, 0.2M sodium formate |