4OKG

LpxC from P.aeruginosa with the inhibitor 6-(benzimidazol-1-yl)-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridyl]ethynyl]phenyl]pyridine-3-carbohydroxamic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	140
Detector technology	CCD
Collection date	2010-10-25
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	35.770, 157.115, 48.946
Unit cell angles	90.00, 101.87, 90.00

Refinement procedure

Resolution	26.550 - 2.060
R-factor	0.1694
Rwork	0.167
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASES
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.100
High resolution limit [Å]	2.060	5.590	2.060
Rmerge	0.064	0.060	0.109
Number of reflections	31059
<I/σ(I)>	28.4
Completeness [%]	95.8	92.7	81.4
Redundancy	2.7	3.5	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	293	Cocrystallization; protein in the following buffer: 20mM HEPES pH7.3, 150 mM NaCl, 2mM DTT, 10% Glycerol and concentrated to 11.3 mg/ml. Well solution contained: 2.2M ammonium sulfate, 0.1 M Tris pH 8.3, 4.1% PEG 400, 29 mM NaPO4 di-basic. Protein coexpressed with compound and well solution were combined 1:1 as a sitting drop. Crystals harvested approximately 21 days later., VAPOR DIFFUSION, SITTING DROP, temperature 293K