7K6D

SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.48 A Resolution (Cryo-protected)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92
Spacegroup name	C 1 2 1
Unit cell lengths	109.760, 54.820, 48.240
Unit cell angles	90.00, 101.23, 90.00

Refinement procedure

Resolution	53.830 - 1.480
R-factor	0.1861
Rwork	0.185
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jyc
RMSD bond length	0.008
RMSD bond angle	1.086
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18rc7_3834)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.830	1.510
High resolution limit [Å]	1.480	1.480
Rmerge	0.135	3.003
Rmeas	0.142	3.229
Rpim	0.045
Number of reflections	46900	2290
<I/σ(I)>	7.7	1.2
Completeness [%]	100.0	100
Redundancy	10	7.2
CC(1/2)	0.997	0.352

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293	22% PEG 4000, 100 mM HEPES pH 7.0, 3% DMSO, 1 mM telaprevir