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 |