8U92

Crystal structure of N-acetylneuraminate lyase (NanA) from Klebsiella aerogenes (pyruvate bound, 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	94.588, 145.738, 216.813
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.290 - 2.100
R-factor	0.1553
Rwork	0.153
R-free	0.19270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.044
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]	48.580	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.139	1.332
Rmeas	0.144	1.385
Rpim	0.039	0.375
Total number of observations	2398101	116082
Number of reflections	174815	8536
<I/σ(I)>	15.3	2.3
Completeness [%]	100.0
Redundancy	13.7	13.6
CC(1/2)	0.999	0.862

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, well B5 drop 2. Puck: PSL-1402, Cryo: direct