7EO8

Crystal structure of SARS coronavirus 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	2020-11-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 1
Unit cell lengths	55.336, 60.620, 68.295
Unit cell angles	90.94, 102.70, 108.62

Refinement procedure

Resolution	27.327 - 2.281
R-factor	0.229401915012
Rwork	0.227
R-free	0.27198
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dqz
RMSD bond length	0.007
RMSD bond angle	0.958
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.030	2.400
High resolution limit [Å]	2.280	2.280
Rmerge	0.046	0.412
Number of reflections	35348	5295
<I/σ(I)>	14.4
Completeness [%]	95.0
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Hepes pH7.5, 10% PEG8000, 8% Ethylene glycol