5R81
PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z1367324110
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 | 113.780, 53.490, 44.450 |
| Unit cell angles | 90.00, 101.70, 90.00 |
Refinement procedure
| Resolution | 48.270 - 1.950 |
| R-factor | 0.1854 |
| Rwork | 0.182 |
| R-free | 0.24940 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.485 |
| 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] | 55.680 | 55.680 | 1.880 |
| High resolution limit [Å] | 1.840 | 9.010 | 1.840 |
| Rmerge | 0.162 | 0.121 | 1.582 |
| Rmeas | 0.189 | 0.140 | 1.837 |
| Rpim | 0.097 | 0.070 | 0.920 |
| Total number of observations | 83978 | 807 | 5191 |
| Number of reflections | 22778 | ||
| <I/σ(I)> | 4 | 10.5 | 0.7 |
| Completeness [%] | 99.9 | 99.7 | 99.8 |
| Redundancy | 3.7 | 3.8 | 3.8 |
| CC(1/2) | 0.979 | 0.967 | 0.304 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 15% PEG 4K, 5% DMSO |
