4WM7

Crystal Structure of Human Enterovirus D68 in Complex with Pleconaril

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	2014-08-24
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9787
Spacegroup name	I 2 2 2
Unit cell lengths	323.200, 346.100, 355.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.990 - 2.320
Rwork	0.235
R-free	0.24000
RMSD bond length	0.006
RMSD bond angle	1.400
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS (1.3)
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.400
High resolution limit [Å]	2.320	5.000	2.320
Rmerge	0.077	0.063	0.185
Rmeas	0.100	0.079	0.250
Rpim	0.062	0.047	0.167
Total number of observations	620140
Number of reflections	399300
<I/σ(I)>	9.6
Completeness [%]	47.2	62.1	31.3
Redundancy	1.6	1.9	1.2
CC(1/2)		0.987	0.669

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1M Sodium Acetate (pH 4.5), 3.5M Sodium Formate
2	VAPOR DIFFUSION, HANGING DROP		298	0.1M Sodium Acetate (pH 4.5), 3.5M Sodium Formate