6P9S

E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 7

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	2016-02-18
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 3
Unit cell lengths	97.038, 97.038, 97.038
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.616 - 1.700
R-factor	0.1499
Rwork	0.148
R-free	0.17810
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]	56.020	56.020	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.052	0.022	0.386
Rmeas	0.055	0.024	0.492
Rpim	0.017	0.008	0.301
Total number of observations	266016	2390	1183
Number of reflections	30067	265	603
<I/σ(I)>	24.8	57.3	1.7
Completeness [%]	89.1	98.9	34.1
Redundancy	8.8	9	2
CC(1/2)	1.000	0.999	0.730

Crystallization Conditions

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