8IGY

SARS-CoV-2 3CL protease (3CLpro) in complex with nirmatrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 2
Unit cell lengths	45.582, 63.619, 105.282
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.810 - 1.960
R-factor	0.1883
Rwork	0.187
R-free	0.20560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.804
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	105.280	2.060
High resolution limit [Å]	1.960	1.960
Rmerge	0.115	0.831
Rmeas	0.121	0.888
Rpim	0.039	0.309
Total number of observations	190561	23834
Number of reflections	21107	3063
<I/σ(I)>	15.1	2.7
Completeness [%]	92.2
Redundancy	9	7.8
CC(1/2)	0.999	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM MES, pH5.5-6.5, 10%-25% PEG6000, 3% DMSO