7L8H

EV68 3C protease (3Cpro) in Complex with Rupintrivir

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	2020-12-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9200
Spacegroup name	H 3
Unit cell lengths	80.900, 80.900, 197.160
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.450 - 1.950
R-factor	0.1811
Rwork	0.158
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zv8
RMSD bond length	0.004
RMSD bond angle	0.687
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19_4080)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.450	2.021
High resolution limit [Å]	1.950	1.951
Rmerge	0.077	0.650
Rpim	0.041	0.340
Number of reflections	34962	3510
<I/σ(I)>	12.82	3.1
Completeness [%]	99.7
Redundancy	4.6
CC(1/2)	0.996	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	15% (w/v) PEG 3350, 0.1 M Bis-Tris-Propane pH 6.5, 0.2 M Potassium Thiocyanate