7LBS
SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-24
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 | 2020-09-23 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.97857 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.600, 145.940, 60.050 |
| Unit cell angles | 90.00, 99.78, 90.00 |
Refinement procedure
| Resolution | 45.960 - 2.800 |
| R-factor | 0.2046 |
| Rwork | 0.202 |
| R-free | 0.26010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7jrn |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.571 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.960 | 2.870 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.200 | 0.380 |
| Number of reflections | 15539 | 291 |
| <I/σ(I)> | 6.8 | 3.3 |
| Completeness [%] | 79.6 | 20 |
| Redundancy | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 289 | 0.1M MIB buffer pH 6.5, 0.2M (NH4)2SO4, 13-16% PEG 3350, 20% glycerol |
