4FW6

Crystal Structure of the LpxC in complex with N-[(2S,3R)-3-HYDROXY-1-(HYDROXYAMINO)-1-OXOBUTAN-2-YL]-4-(PHENYLETHYNYL)BENZAMIDE inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	35.477, 89.630, 169.997
Unit cell angles	90.00, 90.08, 90.00

Refinement procedure

Resolution	39.640 - 1.830
R-factor	0.1646
Rwork	0.163
R-free	0.19710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.050
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	BUSTER-TNT (BUSTER 2.11.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.830	4.970	1.830
Rmerge	0.075	0.038	0.396
Number of reflections	90449
<I/σ(I)>	8.1
Completeness [%]	96.7	99.7	92.7
Redundancy	5.2	5.6	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.9	293.15	24-30% PEG8000, 0.2M Sodium Acetate, 0.1M Sodium acetate pH 4.9, vapor diffusion, sitting drop, temperature 293.15K