3ZFE

Human enterovirus 71 in complex with capsid binding inhibitor WIN51711

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-22
Detector	ADSC QUANTUM 315
Spacegroup name	I 2 3
Unit cell lengths	594.500, 594.500, 594.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.400 - 2.700
R-factor	0.2402
Rwork	0.240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4aed
RMSD bond length	0.005
RMSD bond angle	1.286
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	GLRF
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.400	2.820
High resolution limit [Å]	2.700	2.700
Rmerge	0.210	0.710
Number of reflections	692970
<I/σ(I)>	3.05	0.56
Completeness [%]	74.9	35.9
Redundancy	1.9	1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5		THE CRYSTALLIZATION DROPS WERE PREPARED BY MIXING 0.83UL OF EV71 AT 2MG/ML IN PBS WITH 0.17UL OF 0.2M SODIUM CITRATE, 0.1M TRIS PH8.5, 30% V/V PEG 400. THE WELL SOLUTION CONTAINED 1.8M SODIUM ACETATE AND 0.1M BIS-TRIS PROPANE PH7.0.