8U8W

Crystal structure of N-acetylneuraminate lyase (NanA) from Klebsiella aerogenes (pyruvate and halides bound)

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	97.413, 97.413, 205.512
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.600 - 1.800
R-factor	0.1647
Rwork	0.164
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.995
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]	48.710	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.085	2.605
Rmeas	0.086	2.639
Rpim	0.014	0.417
Total number of observations	2138188	124454
Number of reflections	54224	3150
<I/σ(I)>	28.5	2
Completeness [%]	100.0
Redundancy	39.4	39.5
CC(1/2)	0.999	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	Morpheus B11: 20%(v/v) Glycerol, 10% w/v PEG 4000, 100 mM Tris/BICINE, pH 8.5, 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 B11 drop 2. Puck: PSL-1309, Cryo: direct