7XB3

Crystal structure of SARS-Cov-2 main protease D48N mutant

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	68.052, 102.944, 103.687
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.315 - 2.080
R-factor	0.21496960026
Rwork	0.214
R-free	0.24247
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dqz
RMSD bond length	0.008
RMSD bond angle	0.877
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]	73.050	2.190
High resolution limit [Å]	2.080	2.080
Rmerge	0.031	1.066
Number of reflections	44801	6441
<I/σ(I)>	18.5
Completeness [%]	100.0
Redundancy	12.1

Crystallization Conditions

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