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 |