7GRR
Crystal structure of SARS-CoV-2 main protease in complex with cpd-14
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-10-08 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.770, 100.550, 104.080 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.040 - 1.680 |
| R-factor | 0.2139 |
| Rwork | 0.212 |
| R-free | 0.24790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.156 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21rc1_4903) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.040 | 1.710 |
| High resolution limit [Å] | 1.680 | 1.680 |
| Number of reflections | 58288 | |
| <I/σ(I)> | 13.1 | |
| Completeness [%] | 94.6 | 0.64 |
| Redundancy | 13.7 | 12.8 |
| CC(1/2) | 0.990 | 0.670 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K |
