6PPZ

Crystal structure of NeuB, an N-acetylneuraminate synthase from Neisseria meningitidis, in complex with manganese, inorganic phosphate, and N-acetylmannosamine (NeuB.Mn2+.Pi.ManNAc)

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	57.990, 75.860, 77.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.690 - 2.400
R-factor	0.183
Rwork	0.179
R-free	0.26520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xuz
RMSD bond length	0.008
RMSD bond angle	0.865
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]	46.460	2.480
High resolution limit [Å]	2.400	2.400
Rmerge	0.109	0.344
Number of reflections	13862	1280
<I/σ(I)>	9.1	4
Completeness [%]	99.2	98.5
Redundancy	3.93	3.86

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	1.75 M malic acid, pH 6.2 2M NaH2PO4, pH 6.2, 10 mM MnCl2, 10 mM ManNAc, 10 mM NeuNAc oxime, 10 mM NH2OH