6T6N

Crystal structure of Klebsiella pneumoniae FabG2(NADH-dependent) in complex with NADH at 2.5 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97625
Spacegroup name	F 2 2 2
Unit cell lengths	161.109, 255.316, 262.312
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.500
R-factor	0.1927
Rwork	0.192
R-free	0.21060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jro
RMSD bond length	0.010
RMSD bond angle	1.478
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.960	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.075	0.606
Rmeas	0.096	0.779
Rpim	0.044	0.369
Number of reflections	92045	4546
<I/σ(I)>	10.2	2.1
Completeness [%]	99.3	99.5
Redundancy	4.3	4.4
CC(1/2)	0.997	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	297	20 % PEG3350 0.2 M Na malonate pH 6.0 12.5 mM NADH added to the protein solution prior to drop mixing