8P45
Crystal structure of human STING in complex with the agonist MD1202D
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-05-11 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 89.490, 77.980, 35.420 |
Unit cell angles | 90.00, 97.58, 90.00 |
Refinement procedure
Resolution | 44.350 - 3.230 |
R-factor | 0.2094 |
Rwork | 0.207 |
R-free | 0.25920 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.553 |
Data reduction software | XDS (xdsapp v3.1.9) |
Data scaling software | XDS (xdsapp v3.1.9) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.350 | 3.346 |
High resolution limit [Å] | 3.230 | 3.230 |
Rmerge | 0.300 | 1.940 |
Rmeas | 0.314 | 2.096 |
Rpim | 0.088 | 0.787 |
Number of reflections | 3917 | 370 |
<I/σ(I)> | 8.2 | 1.22 |
Completeness [%] | 99.9 | 100 |
Redundancy | 12.1 | 6.9 |
CC(1/2) | 0.995 | 0.496 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 200 mM sodium chloride; 100 mM HEPES pH 7.5; 20 % w/v PEG 4000; 10 mM spermine, 10 mM spermidine, 10mM ornithine, 10 mM 1,4-diaminobutane |