8HVM

Crystal structure of SARS-Cov-2 main protease K90R 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	2022-09-03
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	55.483, 98.957, 59.697
Unit cell angles	90.00, 108.52, 90.00

Refinement procedure

Resolution	49.480 - 1.480
R-factor	0.218937181607
Rwork	0.218
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.238
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]	49.480	1.560
High resolution limit [Å]	1.480	1.480
Rmerge	0.039	0.401
Number of reflections	100177	14526
<I/σ(I)>	23.1
Completeness [%]	99.4
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M glycine pH8.5, 20% polyethylene glycol