8SYH

X-ray crystal structure of UDP-2,3-diacetamido-2,3-dideoxy-glucuronic acid-2-epimerase from Thermus thermophilus strain HB27, D98N variant in the presence of UDP-2,3-diacetamido-2,3-dideoxy-glucuronic acid and UDP at pH 8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-11
Detector	Bruker PHOTON II
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	56.788, 128.158, 58.475
Unit cell angles	90.00, 112.54, 90.00

Refinement procedure

Resolution	40.590 - 2.000
R-factor	0.18557
Rwork	0.183
R-free	0.23393
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.597
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	2.000	2.000
Number of reflections	51464	6828
<I/σ(I)>	12.1	2
Completeness [%]	98.9	96.6
Redundancy	6.4	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	Protein incubated with 5 mM UDP-2,3-diacetamido-2,3-dideoxy-glucuronic acid and 5 mM UDP. Precipitant used was 22-27% pentaerythritol propoxylate (5/4 PO/OH), 100 mM HEPPS (pH 8)