3ZFF

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	2012-04-01
Detector	ADSC QUANTUM 315
Spacegroup name	I 2 3
Unit cell lengths	591.000, 591.000, 591.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.500 - 3.400
R-factor	0.2434
Rwork	0.243
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]	27.500	3.550
High resolution limit [Å]	3.400	3.400
Rmerge	0.250	0.540
Number of reflections	247559
<I/σ(I)>	2.6	1.06
Completeness [%]	53.3	27.5
Redundancy	1.8	1.5

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.