6PPY

Crystal structure of NeuNAc oxime complexed with NeuB, an N-acetylneuraminate synthase from Neisseria meningitidis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-12-06
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	58.110, 76.040, 77.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.170 - 2.000
R-factor	0.1714
Rwork	0.167
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xuz
RMSD bond length	0.007
RMSD bond angle	0.805
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.510	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.116	0.438
Number of reflections	23512	1587
<I/σ(I)>	9.1	3.2
Completeness [%]	98.5	97.4
Redundancy	3.95	3.97

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	1.75 M malic acid, pH 6.2 10 mM MgCl2 10 mM NeuNAc 10 mM hydroxylamine hydrochloride