6P85

E.coli LpxD in complex with compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 32 2 1
Unit cell lengths	98.911, 98.911, 215.312
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.830 - 1.900
R-factor	0.1713
Rwork	0.170
R-free	0.19890
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]	79.590	79.590	1.930
High resolution limit [Å]	1.900	10.410	1.900
Rmerge	0.066	0.017	0.965
Rmeas	0.071	0.019	1.041
Rpim	0.025	0.007	0.381
Total number of observations	705211	4248	33042
Number of reflections	96767	683	4666
<I/σ(I)>	16.3	54.9	2
Completeness [%]	99.9	96.9	100
Redundancy	7.3	6.2	7.1
CC(1/2)	0.999	1.000	0.677

Crystallization Conditions

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