7OKB

Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 45

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-26
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	P 42 21 2
Unit cell lengths	378.610, 378.610, 264.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	109.080 - 3.580
R-factor	0.1954
Rwork	0.195
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dem
RMSD bond length	0.013
RMSD bond angle	2.287
Data reduction software	xia2
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	109.080	3.670
High resolution limit [Å]	3.580	3.580
Rmerge	0.615	3.469
Rmeas	0.626	3.530
Rpim	0.118	0.654
Number of reflections	223901	16390
<I/σ(I)>	7.3
Completeness [%]	100.0	100
Redundancy	27.8	29
CC(1/2)	0.994	0.592

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