5RF8
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z271004858
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 | 2020-03-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.429, 53.057, 44.674 |
| Unit cell angles | 90.00, 103.10, 90.00 |
Refinement procedure
| Resolution | 55.240 - 1.440 |
| R-factor | 0.1791 |
| Rwork | 0.177 |
| R-free | 0.21320 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.695 |
| 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] | 54.960 | 54.960 | 1.460 |
| High resolution limit [Å] | 1.430 | 7.850 | 1.430 |
| Rmerge | 0.078 | 0.048 | 1.026 |
| Rmeas | 0.092 | 0.056 | 1.353 |
| Rpim | 0.049 | 0.028 | 0.870 |
| Total number of observations | 141937 | 1133 | 4211 |
| Number of reflections | 45991 | ||
| <I/σ(I)> | 6.7 | 19.9 | 0.9 |
| Completeness [%] | 98.0 | 99.8 | 88.2 |
| Redundancy | 3.1 | 3.6 | 2.1 |
| CC(1/2) | 0.995 | 0.994 | 0.315 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 15% PEG 4K, 5% DMSO, 0.1M MES |
