6PPW

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

Replaces:  2ZDR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-05
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	P 21 21 2
Unit cell lengths	58.793, 76.030, 77.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.740 - 1.850
R-factor	0.1803
Rwork	0.178
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xuz
RMSD bond length	0.006
RMSD bond angle	0.796
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]	77.380	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.106	0.778
Rmeas	0.117	0.882
Rpim	0.054	0.409
Number of reflections	30334	2959
<I/σ(I)>	2.2	2.3
Completeness [%]	99.8	99.9
Redundancy	6.9	6.9
CC(1/2)	0.996	0.641

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	291	10mM MgCl2 3% (v/v) MPD 1.7M Malic acid