6XBH

Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAW247

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	113.190, 54.512, 45.129
Unit cell angles	90.00, 100.02, 90.00

Refinement procedure

Resolution	32.150 - 1.600
R-factor	0.1759
Rwork	0.173
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yb7
RMSD bond length	0.013
RMSD bond angle	1.747
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.068	0.044	0.500
Rmeas	0.081	0.052	0.602
Rpim	0.043	0.028	0.333
Total number of observations	114804
Number of reflections	33926	1778	1644
<I/σ(I)>	8.8
Completeness [%]	95.1	96	93.9
Redundancy	3.4	3.4	3.1
CC(1/2)		0.996	0.684

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	20% PEG3000, 0.1 M sodium citrate, pH 5.6