6XA4

Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with UAW241

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	2020-05-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978
Spacegroup name	C 1 2 1
Unit cell lengths	113.538, 54.204, 45.414
Unit cell angles	90.00, 100.71, 90.00

Refinement procedure

Resolution	38.540 - 1.650
R-factor	0.2002
Rwork	0.198
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yb7
RMSD bond length	0.010
RMSD bond angle	1.631
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	1.680
High resolution limit [Å]	1.650	4.480	1.650
Rmerge	0.065	0.039	0.633
Rmeas	0.075	0.045	0.748
Rpim	0.036	0.022	0.389
Total number of observations	131233
Number of reflections	32214	1670	1542
<I/σ(I)>	8.2
Completeness [%]	98.2	97.9	94.1
Redundancy	4.1	4.1	3.3
CC(1/2)		0.998	0.675

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