7WYP

Structure of the SARS-COV-2 main protease with EN102 inhibitor

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	2020-06-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9789
Spacegroup name	P 21 21 21
Unit cell lengths	67.806, 101.277, 103.153
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.960 - 2.300
R-factor	0.226
Rwork	0.224
R-free	0.27260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m2n
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.960	6.830
High resolution limit [Å]	2.300	2.300
Rmerge		0.837
Number of reflections	32339	217468
<I/σ(I)>	11.02
Completeness [%]	99.9
Redundancy	6.6	1
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	296	0.1M HEPES SODIUM pH 7.5, 6% 2-Propanol, 16% PEG 4000