7AK4
Structure of SARS-CoV-2 Main Protease bound to Tretazicar.
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] | 170 |
| Detector technology | PIXEL |
| Collection date | 2020-04-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.03322 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.920, 52.970, 44.760 |
| Unit cell angles | 90.00, 102.94, 90.00 |
Refinement procedure
| Resolution | 38.790 - 1.630 |
| R-factor | 0.1933 |
| Rwork | 0.193 |
| R-free | 0.22050 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6ynq |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MolProbity |
| Refinement software | MAIN (2020) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.112 | 1.750 |
| High resolution limit [Å] | 1.359 | 1.600 |
| Rmerge | 1.220 | |
| Number of reflections | 62865 | 8272 |
| <I/σ(I)> | 6.79 | 1.02 |
| Completeness [%] | 98.5 | 99.6 |
| Redundancy | 3.6 | 3.6 |
| CC(1/2) | 0.990 | 0.500 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 7.5 | 282 | 25% PEG 1.500, 0.1 M MIB pH 7.5, 5% DMSO |
