6P87

E.coli LpxD in complex with compound 5

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	97.213, 97.213, 216.185
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	84.189 - 1.900
R-factor	0.1811
Rwork	0.180
R-free	0.20690
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]	84.190	84.190	1.930
High resolution limit [Å]	1.900	10.410	1.900
Rmerge	0.094	0.019	1.238
Rmeas	0.102	0.021	1.339
Rpim	0.037	0.008	0.504
Total number of observations	686750	4282	32124
Number of reflections	94046	688	4602
<I/σ(I)>	14.3	55.7	1.6
Completeness [%]	100.0	99.6	100
Redundancy	7.3	6.2	7
CC(1/2)	0.999	1.000	0.628

Crystallization Conditions

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