5KZD

N-acetylneuraminate lyase from methicillin-resistant Staphylococcus aureus with bound sialic acid alditol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	110
Detector technology	CCD
Collection date	2015-04-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	81.477, 109.444, 130.752
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.179 - 2.334
R-factor	0.1962
Rwork	0.193
R-free	0.26100
RMSD bond length	0.009
RMSD bond angle	1.185
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.179	46.220	2.410
High resolution limit [Å]	2.330	9.340	2.330
Rmerge	0.115	0.029	0.873
Number of reflections	49980
<I/σ(I)>	14.2
Completeness [%]	99.1	99.1	89.8
Redundancy	7.3	6.4	7.2
CC(1/2)	0.998	0.999	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	PEG 3350, sodium chloride, Tris, sialic acid alditols