7WQI

Crystal structure of SARS coronavirus main protease in complex with PF07304814

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979183
Spacegroup name	P 1
Unit cell lengths	55.429, 60.560, 68.398
Unit cell angles	91.13, 102.61, 108.44

Refinement procedure

Resolution	28.968 - 1.930
R-factor	0.215184409792
Rwork	0.214
R-free	0.23983
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dqz
RMSD bond length	0.007
RMSD bond angle	1.005
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.180	2.030
High resolution limit [Å]	1.930	1.930
Rmerge	0.042	0.433
Number of reflections	210621	29523
<I/σ(I)>	8.9
Completeness [%]	96.4
Redundancy	3.5

Crystallization Conditions

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