3D62

Development of Broad-Spectrum Halomethyl Ketone Inhibitors Against Coronavirus Main Protease 3CLpro

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Detector technology	CCD
Collection date	2007-06-07
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	106.668, 45.160, 53.967
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.460 - 2.700
R-factor	0.264
Rwork	0.259
R-free	0.36300
RMSD bond length	0.009
RMSD bond angle	1.112
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.700	2.700
Number of reflections	7556
<I/σ(I)>	11.3
Completeness [%]	98.8	98.4
Redundancy	5	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.7 M sodium malonate (pH 7.0), and 3-5% isopropanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K