9KMO

HR1 domain from HCoV-OC43 in complex with a pan-CoV inhibitor EK1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CMOS
Collection date	2019-03-14
Detector	BRUKER PHOTON 100
Wavelength(s)	0.97930
Spacegroup name	P 3
Unit cell lengths	53.014, 53.014, 62.175
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.740 - 2.700
Rwork	0.282
R-free	0.31100
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-3000
Data scaling software	xia2
Phasing software	PHENIX
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.740	2.800
High resolution limit [Å]	2.700	2.700
Number of reflections	5336	548
<I/σ(I)>	2
Completeness [%]	99.6
Redundancy	3
CC(1/2)	0.800	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2 M MgCl2, 0.1 M TRIS pH 8.5, and 30% PEG 4K