6I4A

Structure of P. aeruginosa LpxC with compound 18d: (2R)-N-Hydroxy-4-(6-((1-(hydroxymethyl)cyclopropyl)buta-1,3-diyn-1-yl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-2-methyl-2-(methylsulfonyl)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	2017-02-20
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	36.071, 66.485, 63.193
Unit cell angles	90.00, 90.65, 90.00

Refinement procedure

Resolution	36.003 - 2.251
Rwork	0.225
R-free	0.28120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ves
RMSD bond length	0.005
RMSD bond angle	1.986
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]	36.003	2.390
High resolution limit [Å]	2.250	2.250
Rmeas		1.250
Number of reflections	14233
<I/σ(I)>	4.8	1.2
Completeness [%]	99.7	99.3
Redundancy	3.45
CC(1/2)	0.993	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M trimethylamine N-oxide, 0.1 M Tris pH 8.5, 20 % PEG 2000 MME