7K0G

1.85 A resolution structure of SARS-CoV 3CL protease in complex with deuterated GC376

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 2
Unit cell lengths	107.882, 45.192, 53.518
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.640 - 1.850
R-factor	0.1942
Rwork	0.192
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w2a
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.1_3863)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.940	47.940	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.076	0.041	1.205
Total number of observations	187771	1630	11922
Number of reflections	23106	240	1411
<I/σ(I)>	13.7	38.9	1.9
Completeness [%]	100.0	99	100
Redundancy	8.1	6.8	8.4
CC(1/2)	0.998	0.997	0.679

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	30% (w/v) PEG 3350, 0.2 M ammonium citrate