3ZVC

3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 82

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 31 2 1
Unit cell lengths	56.490, 56.490, 170.361
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.790 - 2.000
R-factor	0.1941
Rwork	0.193
R-free	0.22171
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zv8
RMSD bond length	0.018
RMSD bond angle	1.640
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.070	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.090	0.450
Number of reflections	22202
<I/σ(I)>	17.2	5.4
Completeness [%]	100.0	100
Redundancy	9	9.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6		0.07 M SODIUM ACETATE (PH 4.6), 15% PEG 4000, 30% GLYCEROL. SITTING DROP.