5R80
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z18197050
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 | 2020-02-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.891, 53.030, 44.352 |
| Unit cell angles | 90.00, 102.46, 90.00 |
Refinement procedure
| Resolution | 55.120 - 1.930 |
| R-factor | 0.1761 |
| Rwork | 0.173 |
| R-free | 0.23460 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.443 |
| 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] | 55.000 | 55.000 | 1.970 |
| High resolution limit [Å] | 1.920 | 9.020 | 1.920 |
| Rmerge | 0.113 | 0.041 | 1.347 |
| Rmeas | 0.132 | 0.048 | 1.571 |
| Rpim | 0.068 | 0.024 | 0.795 |
| Total number of observations | 68091 | 794 | 4375 |
| Number of reflections | 19185 | ||
| <I/σ(I)> | 6 | 23.3 | 0.9 |
| Completeness [%] | 98.6 | 99.5 | 92.9 |
| Redundancy | 3.5 | 3.8 | 3.6 |
| CC(1/2) | 0.995 | 0.997 | 0.386 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 15% PEG 4K, 5% DMSO |
