7OK1

Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3

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	2019-04-12
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	I 41
Unit cell lengths	166.046, 166.046, 98.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.670 - 1.920
R-factor	0.193
Rwork	0.191
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dem
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.741	2.120
High resolution limit [Å]	1.920	1.920
Rmerge	0.112	1.132
Rmeas	0.121	1.232
Rpim	0.046	0.479
Number of reflections	62977	3153
<I/σ(I)>	10.6
Completeness [%]	86.5	35.7
Redundancy	6.9	6.4
CC(1/2)	0.999	0.622

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	278	1.5 M NH4Cl, 0.1 M Na Acetate pH 4.5