7JT7

Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4

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	97.215, 81.945, 54.187
Unit cell angles	90.00, 117.11, 90.00

Refinement procedure

Resolution	48.230 - 1.940
R-factor	0.1791
Rwork	0.174
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.006
RMSD bond angle	0.813
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]	59.500	1.980
High resolution limit [Å]	1.940	1.940
Number of reflections	27558	1324
<I/σ(I)>	10.2
Completeness [%]	99.8	99
Redundancy	6.7	6.2
CC(1/2)	0.990	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5	277	0.1 M potassium nitrate, 0.1 M sodium acetate, and 20% (w/v) PEG 1000