6Y2F

Crystal structure (monoclinic 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	C 1 2 1
Unit cell lengths	98.085, 80.926, 51.659
Unit cell angles	90.00, 114.84, 90.00

Refinement procedure

Resolution	43.369 - 1.950
Rwork	0.178
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bx4
RMSD bond length	0.010
RMSD bond angle	1.728
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.369	2.060
High resolution limit [Å]	1.950	1.950
Rmerge	0.076	0.826
Rmeas	0.083	0.892
Rpim	0.032	0.335
Number of reflections	26757	3919
<I/σ(I)>	15.5
Completeness [%]	100.0	100
Redundancy	6.8	7
CC(1/2)	0.999	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	10% PEG 200, 0.1 M bis-tris propane, pH 9.0, 18% PEG 8,000