4IPI

Crystal Structure of R314A N-acetyl Neuraminic Acid Synthase from Neiserria meningitidis with Malate bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95369
Spacegroup name	P 21 21 2
Unit cell lengths	58.000, 75.800, 77.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.160 - 1.750
R-factor	0.16491
Rwork	0.161
R-free	0.19720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xuz
RMSD bond length	0.007
RMSD bond angle	1.110
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	CCP4
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.160	1.840
High resolution limit [Å]	1.750	1.750
Rmerge	0.106	0.508
Number of reflections	35169
<I/σ(I)>	21.7	5.2
Completeness [%]	100.0	100
Redundancy	13.9	12.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298.15	1.7 M malic acid, 10 mM magnesium chloride, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298.15K