4P31

Crystal structure of a selenomethionine derivative of E. coli LptB in complex with ADP-Magensium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97917
Spacegroup name	C 1 2 1
Unit cell lengths	192.600, 35.880, 64.340
Unit cell angles	90.00, 95.83, 90.00

Refinement procedure

Resolution	32.004 - 2.050
R-factor	0.1873
Rwork	0.184
R-free	0.23750
Structure solution method	MIRAS
RMSD bond length	0.006
RMSD bond angle	0.915
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	SHARP
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	95.802	32.004	2.160
High resolution limit [Å]	2.050	6.480	2.050
Rmerge		0.026	0.498
Rmeas	0.120
Rpim	0.065	0.035	0.398
Total number of observations	90833	3025	12762
Number of reflections	27803
<I/σ(I)>	8.7	18.7	2.3
Completeness [%]	99.2	98.8	97.8
Redundancy	3.3	3.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 M MES pH 6.5, 31% PEG 4000