4ITM

Crystal structure of "apo" form LpxK from Aquifex aeolicus in complex with ATP 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	2011-12-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	62.672, 68.130, 105.851
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.507 - 2.199
R-factor	0.1661
Rwork	0.162
R-free	0.21040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ehx
RMSD bond length	0.007
RMSD bond angle	1.162
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	2.240
High resolution limit [Å]	2.199	5.970	2.199
Rmerge	0.073	0.020	0.420
Number of reflections	23000
<I/σ(I)>	8.3
Completeness [%]	97.1	90.8	98.4
Redundancy	4	3.9	3.6

Crystallization Conditions

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