5ZVM

Crystal Structure of the Human Coronavirus SARS HR1 motif in complex with pan-CoVs inhibitor EK1

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	2017-07-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 43 21 2
Unit cell lengths	100.958, 100.958, 73.425
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.500 - 3.300
R-factor	0.2507
Rwork	0.248
R-free	0.30140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bez
RMSD bond length	0.009
RMSD bond angle	1.138
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.500	3.420
High resolution limit [Å]	3.300	3.300
Rmeas	0.172	1.000
Rpim	0.060	0.363
Number of reflections	6070	595
<I/σ(I)>	11.9	1.5
Completeness [%]	99.9	100
Redundancy	8.1	7.8
CC(1/2)		0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5.5	293	0.2M Li2SO4, 0.1M BIS-Tris, pH 5.5, 25% PEG3350