4EHY

Crystal structure of LpxK from Aquifex aeolicus in complex with ADP/Mg2+ at 2.2 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	65.110, 75.610, 104.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.401 - 2.199
R-factor	0.1808
Rwork	0.178
R-free	0.21320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ehx
RMSD bond length	0.008
RMSD bond angle	1.157
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.199	5.970	2.199
Rmerge	0.049	0.028	0.434
Number of reflections	26285
<I/σ(I)>	13.6
Completeness [%]	98.0	94.3	86.9
Redundancy	4.7	4.5	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop, vapor diffusion	7.5	293	The reservoir solution contained 60% MPD and 0.1 M Hepes pH 7.5. The drop contained 20% seed stock, ~1 mg/ml protein, 48% MPD, 80 mM Hepes pH 7.5, 4 mM Hepes pH 8.0, 130 mM NaCl, 3.4% glycerol, ~0.06% DDM, 1.8 mM ATP, 1.8 mM MgCl2, sutting drop, vapor diffusion, temperature 293K, sitting drop, vapor diffusion