7OKA

Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 14

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	2019-09-26
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	P 42 21 2
Unit cell lengths	377.003, 377.003, 263.967
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	113.450 - 2.740
R-factor	0.189
Rwork	0.187
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dem
RMSD bond length	0.016
RMSD bond angle	2.199
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]	113.470	2.810
High resolution limit [Å]	2.740	2.740
Rmerge	0.399	3.879
Rmeas	0.406	3.950
Rpim	0.077	0.741
Number of reflections	489899	35972
<I/σ(I)>	8.5
Completeness [%]	100.0	100
Redundancy	27.7	28.3
CC(1/2)	0.995	0.529

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