8SXY

X-ray crystal structure of UDP- 2,3-diacetamido-2,3-dideoxy-glucuronic acid-2-epimerase from Thermus thermophilus strain HB27 in complex with its product UDP-2,3-diacetamido-2,3-dideoxy-d-mannuronic acid at pH 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-16
Detector	Bruker PHOTON II
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	56.455, 128.796, 58.663
Unit cell angles	90.00, 111.09, 90.00

Refinement procedure

Resolution	41.710 - 1.800
R-factor	0.1815
Rwork	0.180
R-free	0.21819
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.563
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.900
High resolution limit [Å]	1.800	1.800
Number of reflections	71545	10677
<I/σ(I)>	17.5	3.5
Completeness [%]	99.0	98.7
Redundancy	7.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	Protein incubated with 5 mM UDP-2,3-diacetamido-2,3-dideoxy-glucuronic acid. Precipitant solution: 22-27% pentaerythritol propoxylate (5/4 PO/OH), 100 mM homopipes (pH 5)