9LZP

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

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	2024-09-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	67.460, 100.436, 103.302
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.480 - 1.970
R-factor	0.229233422877
Rwork	0.227
R-free	0.26532
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.955
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]	100.440	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.297
Number of reflections	50418	3692
<I/σ(I)>	5.6
Completeness [%]	100.0
Redundancy	11
CC(1/2)		0.317

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 M BICINE pH 8.5, 20% w/v Polyethylene glycol 10,000