7BAK

Crystal structure of SARS-CoV-2 main protease treated with ebselen

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	2020-08-10
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	113.200, 53.780, 44.920
Unit cell angles	90.00, 101.45, 90.00

Refinement procedure

Resolution	48.390 - 2.050
R-factor	0.201
Rwork	0.200
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.007
RMSD bond angle	1.505
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]	48.440	48.440	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.048	0.031	0.688
Rmeas	0.058	0.038	0.814
Rpim	0.031	0.022	0.430
Number of reflections	16661	207	1269
<I/σ(I)>	12.4
Completeness [%]	99.5	95.3	100
Redundancy	3.4	3	3.5
CC(1/2)	0.998	0.998	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	200mM ammonium chloride, 5%glycerol and 16% polyethylene glycol mw.3350