4EHX

Crystal structure of LpxK from Aquifex aeolicus at 1.9 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	2011-06-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	61.783, 69.049, 106.079
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.021 - 1.900
R-factor	0.1737
Rwork	0.172
R-free	0.19950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ehw
RMSD bond length	0.007
RMSD bond angle	1.020
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	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.059	0.026	0.563
Number of reflections	36493
<I/σ(I)>	9.4
Completeness [%]	99.8	98.3	97.5
Redundancy	5.6	5.3	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop, vapor diffusion	7.5	293	The reservoir solution contained 60% MPD and 0.1 M Hepes pH 7.5. The drop contained ~1 mg/ml protein, 54% MPD, 90 mM Hepes pH 7.5, 2 mM Hepes pH 8.0, 75 mM NaCl, 2% glycerol, ~0.03% DDM, 2 mM MgCl2, 0.4 mM AMP-PNP, 0.4 mM methyl-2-acetamido-2-deoxy-B-D-glucopyranoside. hanging drop, vapor diffusion, temperature 293K