6EKS

Vibrio cholerae neuraminidase complexed with oseltamivir carboxylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	71.758, 77.862, 163.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.330 - 1.870
R-factor	0.1652
Rwork	0.163
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kit
RMSD bond length	0.010
RMSD bond angle	1.183
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.330	1.940
High resolution limit [Å]	1.870	1.870
Rmerge	0.101	0.496
Number of reflections	75805	7401
<I/σ(I)>	10.2	2.4
Completeness [%]	99.2	97.9
Redundancy	3.7	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% (w/v) PEG 3350, 0.2 M lithium acetate