7OJP

Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	C 2 2 21
Unit cell lengths	245.627, 367.548, 370.677
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	105.720 - 2.840
R-factor	0.2039
Rwork	0.203
R-free	0.21630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dem
RMSD bond length	0.014
RMSD bond angle	1.759
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	105.720	105.790	2.890
High resolution limit [Å]	2.840	7.720	2.840
Rmeas	0.330	0.061	2.295
Rpim	0.127	0.024	0.898
Number of reflections	386908	20111	17369
<I/σ(I)>	5.7	15.4	1
Completeness [%]	99.5	100	89.8
Redundancy	6.7	6.5	6.5
CC(1/2)	0.982	0.997	0.445

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	278	1.6 M (NH4)2SO4, 10% 1,4-Dioxane, 0.1 M MES pH 6.7