4OVZ
X-Ray Structural and Biological Evaluation of a Series of Potent and Highly Selective Inhibitors of Human Coronavirus Papain-Like Proteases
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 | 2013-08-09 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 119.772, 73.508, 98.269 |
| Unit cell angles | 90.00, 103.66, 90.00 |
Refinement procedure
| Resolution | 35.746 - 2.500 |
| R-factor | 0.1852 |
| Rwork | 0.182 |
| R-free | 0.24290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mj5 |
| RMSD bond length | 0.026 |
| RMSD bond angle | 1.735 |
| Data reduction software | DENZO |
| Data scaling software | HKL-2000 |
| Refinement software | PHENIX ((phenix.refine: 1.8_1069)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | |
| High resolution limit [Å] | 2.500 | |
| Rmerge | 0.065 | 0.696 |
| Number of reflections | 24909 | |
| <I/σ(I)> | 19.3 | 1.8 |
| Completeness [%] | 99.8 | |
| Redundancy | 4.2 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 100 mM sodium citrate, pH 5.5, 40% (v/v) PEG 600 |
