6DXL
Linked amidobenzimidazole STING agonist
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-11-19 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 60.140, 73.034, 60.275 |
Unit cell angles | 90.00, 96.08, 90.00 |
Refinement procedure
Resolution | 40.255 - 2.450 |
R-factor | 0.2508 |
Rwork | 0.249 |
R-free | 0.28400 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.694 |
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 | 2.540 |
High resolution limit [Å] | 2.450 | 5.280 | 2.450 |
Rmerge | 0.081 | 0.038 | 0.891 |
Rmeas | 0.095 | 0.045 | 1.061 |
Rpim | 0.050 | 0.023 | 0.567 |
Total number of observations | 65567 | ||
Number of reflections | 18949 | 1989 | 1594 |
<I/σ(I)> | 8.4 | ||
Completeness [%] | 97.1 | 99.3 | 81.3 |
Redundancy | 3.5 | 3.4 | 3.2 |
CC(1/2) | 0.998 | 0.652 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 298 | 13-15% PEG8000, 0.07M cacodylate, pH 6.8, 0.8M calcium acetate, and 20% glycerol |