6P9P

E.coli LpxA in complex with Compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2015-01-14
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 3
Unit cell lengths	96.228, 96.228, 96.228
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.034 - 2.000
R-factor	0.1882
Rwork	0.186
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lxa
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]	48.110	48.110	2.050
High resolution limit [Å]	2.000	8.950	2.000
Rmerge	0.121	0.021	1.243
Rmeas	0.143	0.026	1.480
Rpim	0.074	0.015	0.793
Total number of observations	72097	691	4962
Number of reflections	20275	247	1471
<I/σ(I)>	8.5	30.8	1
Completeness [%]	99.6	94	99.6
Redundancy	3.6	2.8	3.4
CC(1/2)	0.996	0.999	0.372

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.1M Na/K phosphate, 10% PEG 1000