7VVP

Crystal structure of SARS-Cov-2 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 EIGER2 X 9M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	68.074, 102.273, 103.746
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.040 - 1.970
R-factor	0.205436056747
Rwork	0.204
R-free	0.24208
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c2y
RMSD bond length	0.008
RMSD bond angle	0.890
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]	72.830	2.070
High resolution limit [Å]	1.970	1.970
Rmerge	0.070	0.566
Number of reflections	49032	6839
<I/σ(I)>	20.6
Completeness [%]	93.9
Redundancy	8.4

Crystallization Conditions

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