6XFN

Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with UAW243

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	114.566, 54.317, 44.492
Unit cell angles	90.00, 100.86, 90.00

Refinement procedure

Resolution	38.200 - 1.700
R-factor	0.1972
Rwork	0.195
R-free	0.22820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yb7
RMSD bond length	0.011
RMSD bond angle	1.752
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	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.065	0.040	0.701
Rmeas	0.074	0.046	0.803
Rpim	0.036	0.022	0.387
Total number of observations	120459
Number of reflections	29333	1526	1445
<I/σ(I)>	8.7
Completeness [%]	98.9	98.3	99.8
Redundancy	4.1	4	4.2
CC(1/2)		0.998	0.692

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