5R84
PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z31792168
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.146, 53.167, 44.267 |
| Unit cell angles | 90.00, 101.66, 90.00 |
Refinement procedure
| Resolution | 55.400 - 1.830 |
| R-factor | 0.2205 |
| Rwork | 0.217 |
| R-free | 0.29260 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.412 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.400 | 55.400 | 1.930 |
| High resolution limit [Å] | 1.830 | 5.780 | 1.830 |
| Rmerge | 0.140 | 0.039 | 1.619 |
| Rmeas | 0.164 | 0.046 | 1.878 |
| Rpim | 0.084 | 0.024 | 0.941 |
| Total number of observations | 84945 | 2683 | 12799 |
| Number of reflections | 22904 | ||
| <I/σ(I)> | 5.6 | 20.2 | 0.8 |
| Completeness [%] | 99.7 | 99.5 | 99.8 |
| Redundancy | 3.7 | 3.5 | 3.8 |
| CC(1/2) | 0.995 | 0.997 | 0.455 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 15% PEG 4K, 5% DMSO |
