7UMX

Crystal structure of Acinetobacter baumannii FabI in complex with NAD and (R,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	193
Detector technology	PIXEL
Collection date	2021-08-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	255.120, 79.250, 89.900
Unit cell angles	90.00, 110.30, 90.00

Refinement procedure

Resolution	44.950 - 2.390
R-factor	0.213
Rwork	0.208
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ahe
RMSD bond length	0.003
RMSD bond angle	0.655
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.950	2.470
High resolution limit [Å]	2.390	2.390
Number of reflections	65755	6497
<I/σ(I)>	11.39
Completeness [%]	98.7
Redundancy	2.5
CC(1/2)	0.990	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM HEPES pH 6.5-7.5 20% PEG 4K 15%-20% 2-propanolol