7JT0

Crystal structure of SARS-CoV-2 3CL protease in complex with MAC5576

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	98.329, 82.496, 51.821
Unit cell angles	90.00, 114.83, 90.00

Refinement procedure

Resolution	47.030 - 1.730
R-factor	0.1691
Rwork	0.167
R-free	0.19170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jst
RMSD bond length	0.006
RMSD bond angle	0.838
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]	60.600	1.750
High resolution limit [Å]	1.730	1.730
Rmerge	0.040	0.690
Number of reflections	38900	3899
<I/σ(I)>	23.5
Completeness [%]	99.2	88.3
Redundancy	6.8	2.3
CC(1/2)	1.000	0.900

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