5ZKA

Crystal structure of N-acetylneuraminate lyase from Fusobacterium nucleatum complexed with Pyruvate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976251
Spacegroup name	P 21 21 2
Unit cell lengths	82.676, 86.568, 89.987
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.882 - 1.760
R-factor	0.1875
Rwork	0.186
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4imc
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.570	86.570	1.790
High resolution limit [Å]	1.760	8.970	1.760
Rmerge	0.054	0.030	0.847
Rmeas	0.064	0.036	0.999
Rpim	0.034	0.020	0.520
Number of reflections	63236	534	3548
<I/σ(I)>	10.9
Completeness [%]	98.0	94.8	98.2
Redundancy	3.4	2.9	3.4
CC(1/2)	0.998	0.997	0.647

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	293	0.1M CHES, pH 9.5 , 10% w/v PEG 3000 and 2.85 mM Sodium pyruvate