7UM8

Crystal structure of E. Coli 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	2021-10-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 61 2 2
Unit cell lengths	79.630, 79.630, 323.680
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.200 - 1.700
R-factor	0.1661
Rwork	0.165
R-free	0.18980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jqc
RMSD bond length	0.019
RMSD bond angle	1.684
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]	47.200	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.018
Number of reflections	69000	6632
<I/σ(I)>	19.55
Completeness [%]	100.0
Redundancy	2
CC(1/2)	1.000	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM Tris pH 7.5-8.5 0.5-1.5 M sodium citrate tribasic.