9X7D

Crystal structure of PDCoV 3CL protease (3CLpro) in complex with nirmatrelvir

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	2022-12-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 61
Unit cell lengths	122.521, 122.521, 292.153
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	61.260 - 2.280
R-factor	0.2101
Rwork	0.208
R-free	0.24880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.570
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	106.110	2.400
High resolution limit [Å]	2.280	2.280
Rmerge	0.093	1.419
Rmeas	0.098	1.491
Rpim	0.031	0.457
Total number of observations	1113142	172359
Number of reflections	109059	16449
<I/σ(I)>	17.8	2.5
Completeness [%]	96.6
Redundancy	10.2	10.5
CC(1/2)	0.999	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.5-2% PEG6000, 100 mM sodium citrate, pH 4.6-5.25