6Y2G

Crystal structure (orthorhombic form) of the complex resulting from the reaction between SARS-CoV-2 (2019-nCoV) main protease and tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate (alpha-ketoamide 13b)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-01
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	68.566, 101.602, 103.696
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.355 - 2.200
Rwork	0.189
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bx4
RMSD bond length	0.009
RMSD bond angle	1.620
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.840	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.170
Rmeas	0.177
Rpim	0.048	0.414
Number of reflections	37519	5356
<I/σ(I)>	13.1	2.1
Completeness [%]	100.0	100
Redundancy	13.1	12.1
CC(1/2)	0.998	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Carboxylic acids (0.2 M sodium formate, 0.2 M ammonium acetate, 0.2 M sodium citrate tribasic dihydrate, 0.2 M potassium sodium tartrate tetrahydrate, 0.2 M sodium oxamate), 0.1 M buffer system 3 (1.0 M tris (base), bicine, pH 8.5), pH 8.5, 30% precipitant mix 1 (20% v/v PEG 500 methyl ether, 10% PEG 20,000))