3ZFG

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	2012-07-20
Detector	ADSC QUANTUM 315
Spacegroup name	I 2 3
Unit cell lengths	592.500, 592.500, 592.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.200 - 3.200
R-factor	0.2491
Rwork	0.249
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4aed
RMSD bond length	0.008
RMSD bond angle	1.490
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]	33.200	3.350
High resolution limit [Å]	3.200	3.200
Rmerge	0.330	0.970
Number of reflections	353681
<I/σ(I)>	2.5	0.81
Completeness [%]	66.8	44
Redundancy	2.5	2.2

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.