5RGK
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1310876699 (Mpro-x0426)
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 | 112.522, 52.774, 44.716 |
Unit cell angles | 90.00, 102.97, 90.00 |
Refinement procedure
Resolution | 54.830 - 1.430 |
R-factor | 0.176 |
Rwork | 0.174 |
R-free | 0.20990 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.632 |
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] | 54.800 | 54.800 | 1.450 |
High resolution limit [Å] | 1.430 | 7.830 | 1.430 |
Rmerge | 0.078 | 0.032 | 1.368 |
Rmeas | 0.093 | 0.037 | 1.783 |
Rpim | 0.050 | 0.019 | 1.126 |
Total number of observations | 142323 | 1147 | 4293 |
Number of reflections | 45974 | ||
<I/σ(I)> | 7.4 | 28.1 | 0.6 |
Completeness [%] | 97.3 | 99.8 | 87.3 |
Redundancy | 3.1 | 3.6 | 2.1 |
CC(1/2) | 0.997 | 0.999 | 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 pH 6.5 |