32NU
Crystal structure of SARS-CoV-2 Mpro in complex with NSC47924
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-03-19 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 111.982, 52.683, 44.526 |
| Unit cell angles | 90.00, 102.60, 90.00 |
Refinement procedure
| Resolution | 47.460 - 1.900 |
| Rwork | 0.226 |
| R-free | 0.28570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.458 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.460 | 1.968 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.092 | |
| Number of reflections | 19875 | 1993 |
| <I/σ(I)> | 11.75 | |
| Completeness [%] | 98.7 | |
| Redundancy | 6.9 | |
| CC(1/2) | 0.999 | 0.619 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | .2M Lithium Chloride, 0.1M HEPES pH 7.0, 20 % w/v PEG 6000 |
