6I49

Structure of P. aeruginosa LpxC with compound 17a: (2R)-N-Hydroxy-2-methyl-2-(methylsulfonyl)-4(6((4(morpholinomethyl)phenyl)ethynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)yl)butanamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-01
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00
Spacegroup name	P 21 21 2
Unit cell lengths	167.313, 89.178, 35.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.122 - 1.940
Rwork	0.183
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ves
RMSD bond length	0.021
RMSD bond angle	2.417
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238 2018/15/10)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.122	2.060
High resolution limit [Å]	1.940	1.940
Rmerge	0.109
Number of reflections	74154
<I/σ(I)>	8.7	2.1
Completeness [%]	97.9	96.4
Redundancy	3.62
CC(1/2)	0.995	0.725

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M ammonium acetate, 0.1 M sodium acetate pH 4.6, 7 % (w/v) PEG 400, 7 % (w/v) PEG 500 MME, 7 % (w/v) PEG 600, 7 % (w/v) PEG 1000, 5 % (v/v) ethylene glycol