3NRC

Crystal Structure of the Francisella tularensis enoyl-acyl carrier protein reductase (FabI) in complex with NAD+ and triclosan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	123.080, 85.120, 51.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.806 - 2.101
R-factor	0.1892
Rwork	0.186
R-free	0.24240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2jjy
RMSD bond length	0.007
RMSD bond angle	1.062
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.6_289)

Data quality characteristics

	Overall
Low resolution limit [Å]	70.000
High resolution limit [Å]	2.000
Rmerge	0.170
Number of reflections	31040
<I/σ(I)>	16.03
Completeness [%]	84.0
Redundancy	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	289	2M Ammonium sulfate, 0.1M phosphate-citrate buffer pH4.2, VAPOR DIFFUSION, SITTING DROP, temperature 289.0K