7C53

Crystal Structure of SARS-CoV-2 HR1 motif in complex with pan-CoVs inhibitor EK1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2020-05-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	133.815, 138.141, 71.461
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.057 - 2.278
R-factor	0.1974
Rwork	0.195
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zvm
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.057	2.420
High resolution limit [Å]	2.278	2.280
Number of reflections	30691	9427
<I/σ(I)>	17.12
Completeness [%]	99.7
Redundancy	13.8
CC(1/2)	0.999	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	30% MPD, 0.1 M Na Acetate pH 5.0, 0.02 M Calcium Chloride