6P86

E.coli LpxD in complex with compound 4.1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 32 2 1
Unit cell lengths	97.617, 97.617, 216.638
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.269 - 1.800
R-factor	0.1678
Rwork	0.167
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3eh0
Data reduction software	XDS
Data scaling software	SCALA (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3211)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.540	84.540	1.830
High resolution limit [Å]	1.800	9.860	1.800
Rmerge	0.079	0.041	1.398
Rmeas	0.084	0.044	1.486
Rpim	0.027	0.015	0.498
Total number of observations	909642	6356	47800
Number of reflections	99228	795	5436
<I/σ(I)>	14.8	41.2	1.5
Completeness [%]	89.0	99.7	100
Redundancy	9.2	8	8.8
CC(1/2)	0.999	0.999	0.641

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.2M Mg formate, 20% PEG 3350