8U91

Crystal structure of N-acetylneuraminate lyase (NanA) from Klebsiella aerogenes (Apo, Orthorhombic P 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 21 21 2
Unit cell lengths	95.101, 146.566, 216.916
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.660 - 2.650
R-factor	0.1822
Rwork	0.180
R-free	0.22220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.497
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]	48.860	2.700
High resolution limit [Å]	2.650	2.650
Rmerge	0.189	1.892
Rmeas	0.196	1.961
Rpim	0.053	0.513
Total number of observations	1230081	65115
Number of reflections	88752	4481
<I/σ(I)>	12.4	1.8
Completeness [%]	100.0
Redundancy	13.9	14.5
CC(1/2)	0.998	0.796

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	JCSG+ B5: 0.1 M Na cacodylate pH 6.5, 40% MPD, 5% PEG 8000. KlaeA.01563.a.B1.PW39186 at 18.6 mg/mL. Plate 13190, B5 drop 1. Puck: PSL-1401, Cryo: direct