8SY0

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 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-27
Detector	Bruker PHOTON II
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	56.340, 128.608, 58.934
Unit cell angles	90.00, 111.24, 90.00

Refinement procedure

Resolution	40.670 - 2.100
R-factor	0.18286
Rwork	0.180
R-free	0.23067
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.624
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	2.200
High resolution limit [Å]	2.100	2.100
Number of reflections	45153	5715
<I/σ(I)>	14.7
Completeness [%]	99.1	96.9
Redundancy	7.9	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	protein incubated with 5 mM UDP-2,3-diacetamido-2,3-dideoxy-glucuronic acid 18-22% poly(ethylene glycol) 3350, 200 mM LiCl, 100 mM CHES (pH 9)