6DXG
amidobenzimidazole (ABZI) STING agonists
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-03-16 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 81.607, 92.221, 72.735 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.767 - 1.905 |
| R-factor | 0.1946 |
| Rwork | 0.193 |
| R-free | 0.23470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4emu |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.909 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.930 |
| High resolution limit [Å] | 1.900 | 5.160 | 1.900 |
| Rmerge | 0.059 | 0.024 | 0.767 |
| Rmeas | 0.063 | 0.026 | 0.832 |
| Rpim | 0.022 | 0.010 | 0.315 |
| Total number of observations | 166478 | ||
| Number of reflections | 21273 | 1157 | 864 |
| <I/σ(I)> | 14.4 | ||
| Completeness [%] | 97.6 | 97.4 | 80.7 |
| Redundancy | 7.8 | 7.3 | 6 |
| CC(1/2) | 0.999 | 0.848 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 13-15% PEG8000, 0.07M cacodylate, pH 6.8, 0.8M calcium acetate, and 20% glycerol |
