6PPX

Crystal structure of metal-free NeuB, an N-acetylneuraminate synthase from Neisseria meningitidis in complex with malate

Replaces:  3CM4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-01-29
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	58.070, 76.200, 77.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.480 - 1.850
R-factor	0.1904
Rwork	0.188
R-free	0.24250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xuz
RMSD bond length	0.007
RMSD bond angle	0.806
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	MOLREP
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.620	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.098	0.673
Rmeas	0.104
Rpim	0.035	0.248
Number of reflections	29645	2676
<I/σ(I)>	2.53	3.1
Completeness [%]	98.5
Redundancy	3.9	3.8
CC(1/2)	0.998	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	291	3% (v/v) MPD 1.75M Malic acid 10mM magnesium chloride 10mM N-acetylneuraminic acid