7CA8

The crystal structure of COVID-19 main protease in complex with an inhibitor Shikonin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-05-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97913
Spacegroup name	P 21 21 21
Unit cell lengths	67.960, 102.370, 103.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.810 - 2.450
R-factor	0.233134579919
Rwork	0.230
R-free	0.27886
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c2q
RMSD bond length	0.008
RMSD bond angle	1.019
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.815	2.510
High resolution limit [Å]	2.450	2.450
Rmerge	0.128	1.568
Number of reflections	27221	2015
<I/σ(I)>	15.7
Completeness [%]	99.7
Redundancy	13.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1M HEPES 7.5, 20% PEG 10000