7JSU

Crystal structure of SARS-CoV-2 3CL protease in complex with GC376

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-07
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	98.830, 80.225, 51.990
Unit cell angles	90.00, 114.31, 90.00

Refinement procedure

Resolution	47.380 - 1.830
R-factor	0.1726
Rwork	0.169
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1000251323
RMSD bond length	0.006
RMSD bond angle	0.844
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.900	1.860
High resolution limit [Å]	1.830	1.830
Rmerge		0.610
Number of reflections	31993	3134
<I/σ(I)>	12.7
Completeness [%]	99.0
Redundancy	6.9
CC(1/2)	0.990	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6	277	0.1 M sodium phosphate-monobasic, 0.1 M MES (pH 6), and 20% (w/v) PEG 4000