6P8A

E.coli LpxD in complex with compound 8.1

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	2014-08-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 32 2 1
Unit cell lengths	97.058, 97.058, 216.169
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.706 - 1.800
R-factor	0.1711
Rwork	0.170
R-free	0.19770
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]	84.050	84.050	1.830
High resolution limit [Å]	1.800	9.860	1.800
Rmerge	0.092	0.018	1.176
Rmeas	0.103	0.021	1.310
Rpim	0.045	0.010	0.574
Total number of observations	547182	3483	28000
Number of reflections	106853	787	5397
<I/σ(I)>	14.1	56.1	1.4
Completeness [%]	97.1	99.6	100
Redundancy	5.1	4.4	5.2
CC(1/2)	0.999	1.000	0.567

Crystallization Conditions

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