5IYT

Complex structure of EV-B93 main protease 3C with N-Ethyl 4-((1-cycloheptyl-1,2-dihydropyrazol-3-one-5-yl)-amino)-4-oxo-2Z-butenamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	57.460, 52.330, 62.270
Unit cell angles	90.00, 103.73, 90.00

Refinement procedure

Resolution	30.000 - 1.730
R-factor	0.18889
Rwork	0.187
R-free	0.21727
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q3x
RMSD bond length	0.006
RMSD bond angle	1.398
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.770
High resolution limit [Å]	1.730	1.730
Rmerge	0.056	0.743
Number of reflections	36576
<I/σ(I)>	13.05	2.14
Completeness [%]	97.1	96.5
Redundancy	2.7	2.7
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	PEG3350, ammonium acetate, Bis-Tris