8IGB

Crystal structure of SARS-Cov-2 main protease P132H mutant in complex with GC376

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	2022-09-29
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	55.145, 98.532, 59.062
Unit cell angles	90.00, 108.11, 90.00

Refinement procedure

Resolution	37.020 - 1.720
R-factor	0.208659825865
Rwork	0.207
R-free	0.24367
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.854
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]	98.530	1.760
High resolution limit [Å]	1.720	1.720
Rmerge	0.057	0.254
Number of reflections	63088	4267
<I/σ(I)>	15.2
Completeness [%]	99.2
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M BICINE pH 8.5, 20% w/v Polyethylene glycol 10,000