7BAJ

Crystal structure of ligand-free SARS-CoV-2 main protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-24
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	115.354, 53.613, 44.979
Unit cell angles	90.00, 101.37, 90.00

Refinement procedure

Resolution	48.440 - 1.650
R-factor	0.1866
Rwork	0.185
R-free	0.20660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.009
RMSD bond angle	1.628
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.490	48.490	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.038	0.019	0.335
Rmeas	0.046	0.024	0.400
Rpim	0.025	0.015	0.215
Number of reflections	32468	211	1622
<I/σ(I)>	13.2
Completeness [%]	99.9	98.2	99.9
Redundancy	3.3	2.7	3.4
CC(1/2)	0.999	0.998	0.899

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	200mM ammonium chloride, 5%glycerol and 18% polyethylene glycol mw. 3350