6WTT
Crystals Structure of the SARS-CoV-2 (COVID-19) main protease with inhibitor GC-376
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-04-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 101.824, 101.824, 160.012 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.560 - 2.150 |
| R-factor | 0.2189 |
| Rwork | 0.214 |
| R-free | 0.30010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5rgg |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.588 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.190 |
| High resolution limit [Å] | 2.150 | 5.830 | 2.150 |
| Rmerge | 0.110 | 0.043 | 0.889 |
| Rmeas | 0.116 | 0.046 | 0.951 |
| Rpim | 0.037 | 0.015 | 0.329 |
| Total number of observations | 499786 | ||
| Number of reflections | 52883 | 2863 | 2605 |
| <I/σ(I)> | 5.2 | ||
| Completeness [%] | 100.0 | 99.9 | 99.7 |
| Redundancy | 9.5 | 9.2 | 7.3 |
| CC(1/2) | 0.999 | 0.923 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 15 % PEG 2k, 10 % 1,6-HexD, 0.2 M NaCl |
