9EWO
Mpro from SARS-CoV-2 with R4A R298A double mutations
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-02-13 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9677 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 110.326, 53.464, 46.081 |
| Unit cell angles | 90.00, 102.40, 90.00 |
Refinement procedure
| Resolution | 53.877 - 3.002 |
| Rwork | 0.194 |
| R-free | 0.27540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.158 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.880 | 3.220 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Number of reflections | 16784 | 1401 |
| <I/σ(I)> | 6.3 | |
| Completeness [%] | 91.5 | |
| Redundancy | 5.4 | |
| CC(1/2) | 0.992 | 0.311 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20% PEG 3350, 0.12 mM benzamidine hydrochloride, 200 mM potassium formate |
