2VES

Crystal Structure of LpxC from Pseudomonas aeruginosa complexed with the potent BB-78485 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	173
Detector technology	CCD
Collection date	2004-12-01
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	90.542, 103.331, 105.284
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.720 - 1.900
R-factor	0.179
Rwork	0.177
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p42
RMSD bond length	0.007
RMSD bond angle	1.122
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.150	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.080	0.520
Number of reflections	78112
<I/σ(I)>	23.61	2.5
Completeness [%]	99.9	99.5
Redundancy	6.4	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5		PALPXC, 10 MG/ML IN 25 MM HEPES PH 7.0, 2 MM TCEP, 0.3 M NACL, 1MM ZNCL2. BB-78485 ADDED TO 1 MM. HANGING DROP, 0.1 M SODIUM CACODYLATE PH 6.5, 0.2 M AMMONIUM SULFATE AND 10 % PEG 8000, 10 MM ZNCL2.