5NFS

Structure of coxsackievirus B3 3C protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide (cinnamoyl-phenylalanine-GlnLactam-CO-CO-NH-benzyl)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-25
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	77.657, 64.354, 39.477
Unit cell angles	90.00, 115.44, 90.00

Refinement procedure

Resolution	47.410 - 1.800
R-factor	0.1817
Rwork	0.179
R-free	0.23933
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ccoxsackievirus B3 3C protease
RMSD bond length	0.017
RMSD bond angle	1.928
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.410	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.034	0.393
Rpim	0.023	0.265
Number of reflections	16209	2332
<I/σ(I)>	18.9
Completeness [%]	99.4	99.2
Redundancy	3.1	3
CC(1/2)	0.999	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Tris-HCl, 0.2 M MgCl2, pH 8.5, and PEG 3350 varied from 22% to 27%