4P33

Crystal structure of E. coli LptB-E163Q in complex with ATP-sodium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-19
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	C 2 2 21
Unit cell lengths	66.620, 138.360, 101.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.862 - 1.650
R-factor	0.1892
Rwork	0.188
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p32
RMSD bond length	0.007
RMSD bond angle	0.965
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.180	40.862	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge		0.110	0.806
Rmeas	0.149
Rpim	0.053	0.043	0.299
Total number of observations	442034	13833	64450
Number of reflections	56025
<I/σ(I)>	9.2	15.8	2.8
Completeness [%]	99.2	95.7	98.5
Redundancy	7.9	7.5	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.6 M sodium chloride, 0.1 M MES pH 7.0, 26.5% PEG 4000