7XB4

Crystal structure of SARS-Cov-2 main protease D48N mutant in complex with PF07321332

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	2022-03-11
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	68.152, 102.656, 103.355
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.917 - 2.070
R-factor	0.212352500906
Rwork	0.211
R-free	0.24030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dqz
RMSD bond length	0.008
RMSD bond angle	0.934
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	2.200
High resolution limit [Å]	2.070	2.070
Rmerge	0.037	0.861
Number of reflections	42254	42172
<I/σ(I)>	15.7
Completeness [%]	94.4
Redundancy	10.3

Crystallization Conditions

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