8U90

Crystal structure of N-acetylneuraminate lyase (NanA) from Klebsiella aerogenes (Apo, hexagonal form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-20
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 62 2 2
Unit cell lengths	97.599, 97.599, 204.905
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.940 - 1.850
R-factor	0.1721
Rwork	0.171
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.985
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_4933: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.800	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.098	2.685
Rmeas	0.099	2.722
Rpim	0.016	0.440
Total number of observations	1963723	113941
Number of reflections	50082	3009
<I/σ(I)>	28.4	1.6
Completeness [%]	100.0
Redundancy	39.2	37.9
CC(1/2)	1.000	0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Morpheus B7: 20%(v/v) Glycerol, 10% w/v PEG 4000, 100 mM HEPES/MOPS, pH 7.5, 30 mM NaF, 30 mM NaBr and 30 mM NaI. KlaeA.01563.a.B1.PW39186 at 18.6 mg/mL. 2mM pyruvate added to the protein prior to crystallization. Plate 13191 well B7 drop 1. Puck: PSL-1302, Cryo: direct