8BGD
Structure of Mpro from SARS-CoV-2 in complex with FGA147
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-04-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.978948888602 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 44.721, 62.661, 106.128 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.246 - 1.621 |
| Rwork | 0.191 |
| R-free | 0.24390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7k3t |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.860 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.246 | 1.680 |
| High resolution limit [Å] | 1.620 | 1.620 |
| Number of reflections | 38449 | 5978 |
| <I/σ(I)> | 21.94 | 0.99 |
| Completeness [%] | 99.4 | 97.1 |
| Redundancy | 12.9 | 12.8 |
| CC(1/2) | 0.999 | 0.059 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 295 | 0.1 M TRIS-HCl at pH 8.5 containing 20% PEG 2000 MME and 10 mM NiCl2 |
