6B8B

E. coli LptB in complex with ADP and a novobiocin derivative

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	PIXEL
Collection date	2016-08-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	104.030, 34.780, 62.710
Unit cell angles	90.00, 101.38, 90.00

Refinement procedure

Resolution	43.715 - 1.950
R-factor	0.1822
Rwork	0.180
R-free	0.22370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4p32
RMSD bond length	0.004
RMSD bond angle	0.912
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (1.11_2567)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.480	43.710	2.000
High resolution limit [Å]	1.870	8.940	1.950
Rmerge	0.080	0.034	0.675
Rmeas	0.110	0.042	0.843
Rpim	0.063	0.024	0.500
Number of reflections	52602
<I/σ(I)>	10.4
Completeness [%]	98.7	96	98.6
Redundancy	2.9	2.8	2.6
CC(1/2)	0.996	0.997	0.524

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	100mM MES pH = 6.5, 30% w/v PEG4000, 1.3mM novobiocin-adamantyl