7L8J

SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21212)

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	2020-11-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9200
Spacegroup name	P 21 21 2
Unit cell lengths	44.880, 62.090, 107.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.400 - 2.450
R-factor	0.2263
Rwork	0.223
R-free	0.28110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m03
RMSD bond length	0.010
RMSD bond angle	0.878
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19_4080)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.400	2.538
High resolution limit [Å]	2.450	2.450
Rmerge	0.125	0.524
Rpim	0.058	0.237
Number of reflections	11556	1145
<I/σ(I)>	10.04	3.86
Completeness [%]	99.7	99.74
Redundancy	5.7	5.8
CC(1/2)	0.992	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	19% (w/v) PEG 3350, 0.1 M Bis-Tris-Methane pH 5.5 and 0.2 M NaCl