2O3Z

X-ray crystal structure of LpxC complexed with 3-heptyloxybenzoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2005-06-06
Detector	ADSC QUANTUM 315
Wavelength(s)	0.90000
Spacegroup name	P 61
Unit cell lengths	101.006, 101.006, 122.674
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.700 - 2.250
Rwork	0.197
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p42
RMSD bond length	0.006
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.250	2.250
Number of reflections	33203
<I/σ(I)>	10.4	2.5
Completeness [%]	98.7
Redundancy	2.8	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	294	100mM HEPES pH 7.0, 12-14% PEG3350, 180mM NaCl, 0.5mM ZnSO4, VAPOR DIFFUSION, HANGING DROP, temperature 294K