5ZVK

Crystal Structure of the Human Coronavirus MERS 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	2017-01-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 31 2 1
Unit cell lengths	60.280, 60.280, 175.228
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.800 - 3.310
R-factor	0.2622
Rwork	0.259
R-free	0.31360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mod
RMSD bond length	0.002
RMSD bond angle	0.552
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.800	3.430
High resolution limit [Å]	3.310	3.310
Rmeas	0.122	0.775
Rpim	0.036	0.324
Number of reflections	6009	564
<I/σ(I)>	20.7	2.5
Completeness [%]	99.9	100
Redundancy	11.7
CC(1/2)	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	293	0.2M KSCN, pH 7.0, 20% PEG3350