2GO4

Crystal structure of Aquifex aeolicus LpxC complexed with TU-514

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	200
Detector technology	CCD
Collection date	2006-02-10
Detector	ADSC QUANTUM 4
Wavelength(s)	.9124
Spacegroup name	P 61
Unit cell lengths	100.729, 100.729, 121.299
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.700
Rwork	0.210
R-free	0.24090
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1P42 (zinc-inhibited LpxC)
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.069
Number of reflections	17601
<I/σ(I)>	12.6	2.2
Completeness [%]	97.7	97.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294	100 mM HEPES (pH 7.5), 180 mM NaCl, 14% PEG 3350, 5 mM ZnSO4, VAPOR DIFFUSION, HANGING DROP, temperature 294K