8J38

Crystal structure of SARS-Cov-2 main protease P132H mutant in complex with PF00835231

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-03
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	55.464, 99.303, 59.245
Unit cell angles	90.00, 108.41, 90.00

Refinement procedure

Resolution	56.210 - 1.720
R-factor	0.21228220138
Rwork	0.211
R-free	0.24053
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.891
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]	56.210	1.810
High resolution limit [Å]	1.720	1.720
Rmerge	0.051	0.614
Number of reflections	57473	9454
<I/σ(I)>	21.1
Completeness [%]	88.5
Redundancy	6.5

Crystallization Conditions

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