7K6E

SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.63 A Resolution (Direct Vitrification)

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	109.600, 54.710, 48.040
Unit cell angles	90.00, 101.23, 90.00

Refinement procedure

Resolution	53.750 - 1.630
R-factor	0.2159
Rwork	0.214
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jyc
RMSD bond length	0.007
RMSD bond angle	0.900
Data reduction software	AutoProcess
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18rc7_3834)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.750	1.660
High resolution limit [Å]	1.630	1.630
Rmerge	0.136	3.347
Rpim	0.044	1.091
Number of reflections	34940	1827
<I/σ(I)>	9.2	0.7
Completeness [%]	100.0	99.9
Redundancy	10.3	10.3
CC(1/2)	0.998	0.368

Crystallization Conditions

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