7TXP

X-ray structure of the VioB N-acetyltransferase from Acinetobacter baumannii in complex with TDP-4-amino-4,6-dideoxy-D-glucose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-20
Detector	Bruker PHOTON II
Wavelength(s)	1.5418
Spacegroup name	H 3
Unit cell lengths	97.001, 97.001, 73.285
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.470 - 1.450
R-factor	0.1774
Rwork	0.177
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m98
RMSD bond length	0.010
RMSD bond angle	1.645
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	MrBUMP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.550
High resolution limit [Å]	1.450	1.450
Number of reflections	45094	8089
<I/σ(I)>	10.4	3
Completeness [%]	98.7	96.8
Redundancy	4.2	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	8 - 12% poly(ethylene glycol) 8000, 200 mM LiCl, 5 mM dTDP-4-amino-4,6-dideoxy-D-glucose, 5 mM CoA, and 100 mM MES (pH 6.0). Soak in ligand fre solution followed by soak in 20 mM dTDP-4-amino-4,6-dideoxy-D-glucose