5REH
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z111507846
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 | 113.973, 52.913, 44.135 |
Unit cell angles | 90.00, 103.02, 90.00 |
Refinement procedure
Resolution | 47.810 - 1.800 |
R-factor | 0.1906 |
Rwork | 0.187 |
R-free | 0.25730 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.562 |
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] | 47.770 | 47.770 | 1.900 |
High resolution limit [Å] | 1.800 | 5.700 | 1.800 |
Rmerge | 0.180 | 0.042 | 1.980 |
Rmeas | 0.210 | 0.049 | 2.289 |
Rpim | 0.106 | 0.025 | 1.137 |
Total number of observations | 89771 | 2799 | 13211 |
Number of reflections | 23437 | ||
<I/σ(I)> | 5.4 | 20.7 | 0.7 |
Completeness [%] | 98.7 | 99.3 | 97.9 |
Redundancy | 3.8 | 3.6 | 3.9 |
CC(1/2) | 0.993 | 0.998 | 0.380 |
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 |