8BFQ
Structure of the apo form of Mpro from SARS-CoV-2
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 | 2022-02-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.873, 53.629, 114.688 |
| Unit cell angles | 90.00, 100.83, 90.00 |
Refinement procedure
| Resolution | 38.680 - 1.863 |
| Rwork | 0.192 |
| R-free | 0.25340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7k3t |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.582 |
| 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] | 38.680 | 1.980 |
| High resolution limit [Å] | 1.860 | 1.860 |
| Number of reflections | 43744 | 6693 |
| <I/σ(I)> | 10.06 | 1.08 |
| Completeness [%] | 97.1 | 92.5 |
| Redundancy | 5.92 | 5.64 |
| CC(1/2) | 0.998 | 0.595 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 0.1 M sodium HEPES at pH 7.0 containing 22% PEG 4000 and 3% DMSO |
