9PL0

The structure of the Fusobacterium nucleatum Enoyl-Acyl Carrier Protein Reductase (FabK) bound to an inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-26
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9201
Spacegroup name	P 1 21 1
Unit cell lengths	52.272, 194.081, 166.818
Unit cell angles	90.00, 90.22, 90.00

Refinement procedure

Resolution	52.270 - 2.250
R-factor	0.2139
Rwork	0.213
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.601
Data reduction software	DIALS (3.8)
Data scaling software	DIALS (3.8)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.270	2.310
High resolution limit [Å]	2.250	2.250
Rmerge	0.368	2.090
Rmeas	0.398	2.252
Rpim	0.149	0.836
Number of reflections	156928	11137
<I/σ(I)>	3.73	0.67
Completeness [%]	99.6	98.51
Redundancy	7.1	7.2
CC(1/2)	0.984	0.492

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291.15	25% Jeffamine ED-2001 pH 7.0, 0.1M Sodium Citrate Tribasic pH 5.0, 8.3 uMolar of the inhibitor (final DMSO concentration 0.2 %).