7XAX

Crystal structure of SARS coronavirus main protease in complex with Baicalei

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-11-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	55.510, 60.550, 68.280
Unit cell angles	90.95, 102.72, 108.65

Refinement procedure

Resolution	23.292 - 2.250
R-factor	0.231568563804
Rwork	0.229
R-free	0.27969
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dqz
RMSD bond length	0.008
RMSD bond angle	0.937
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.310	2.310
High resolution limit [Å]	2.250	2.250
Rmerge	0.071	0.662
Number of reflections	37931	2772
<I/σ(I)>	11
Completeness [%]	97.7
Redundancy	3.4

Crystallization Conditions

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