7VAH

The crystal structure of COVID-19 main protease in H41A mutation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978530
Spacegroup name	C 1 2 1
Unit cell lengths	98.201, 83.048, 51.597
Unit cell angles	90.00, 115.58, 90.00

Refinement procedure

Resolution	42.542 - 1.491
R-factor	0.1944
Rwork	0.193
R-free	0.21660
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6lu7
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.542	42.542	1.530
High resolution limit [Å]	1.490	6.670	1.490
Rmerge	0.037	0.022	0.915
Rmeas	0.041	0.024	0.994
Total number of observations	396268
Number of reflections	60133	702	4053
<I/σ(I)>	21.62	64.74	2.09
Completeness [%]	98.8	97.8	90.3
Redundancy	6.59	6.715	6.46
CC(1/2)	1.000	0.999	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6	293	2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml