7JST

Crystal structure of SARS-CoV-2 3CL in apo form

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	2020-06-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	98.659, 81.982, 51.801
Unit cell angles	90.00, 114.95, 90.00

Refinement procedure

Resolution	46.970 - 1.850
R-factor	0.1708
Rwork	0.168
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.006
RMSD bond angle	0.832
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]	60.400	1.880
High resolution limit [Å]	1.850	1.850
Number of reflections	31726	3219
<I/σ(I)>	13.4
Completeness [%]	98.9	97.4
Redundancy	6.8	6.5
CC(1/2)	0.990	0.950

Crystallization Conditions

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