6WNP

X-ray Structure of SARS-CoV-2 main protease bound to Boceprevir at 1.45 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-04-16
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	97.549, 81.086, 54.669
Unit cell angles	90.00, 116.98, 90.00

Refinement procedure

Resolution	25.810 - 1.443
R-factor	0.1812
Rwork	0.181
R-free	0.19590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w63
RMSD bond length	0.010
RMSD bond angle	1.230
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.823	1.494
High resolution limit [Å]	1.440	1.443
Rmerge	0.064	0.534
Rmeas	0.073	0.604
Rpim	0.034	0.278
Number of reflections	67447	6435
<I/σ(I)>	19.85	2.64
Completeness [%]	99.0	95.43
Redundancy	4.6	4.4
CC(1/2)	0.997	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	278	2.67 mM DTT, 0.33% MPD, 16.7 mM MES pH 6.0, 26.7 mM KCl, 5% PEG-10,000, 16.7 mM HEPES pH 7.5, 0.67% DMSO and 200 uM Boceprevir