4ITL

Crystal structure of LpxK from Aquifex aeolicus in complex with AMP-PCP at 2.1 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	66.086, 75.372, 104.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.453 - 2.090
R-factor	0.1688
Rwork	0.167
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ehy
RMSD bond length	0.013
RMSD bond angle	1.520
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8_1066)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.090	5.700	2.090
Rmerge	0.059	0.050	0.391
Number of reflections	29108
<I/σ(I)>	17.5
Completeness [%]	92.3	91.7	62.8
Redundancy	4.4	4	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	HEPES, MPD, NaCl, DDM, Glycerol, EDTA, AMP-PCP, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K