8E4A

Pseudomonas LpxC in complex with LPC-233

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	35.970, 66.450, 63.840
Unit cell angles	90.00, 90.68, 90.00

Refinement procedure

Resolution	46.040 - 2.034
R-factor	0.1733
Rwork	0.172
R-free	0.20480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p3e
RMSD bond length	0.002
RMSD bond angle	0.503
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.040	2.107
High resolution limit [Å]	2.034	2.034
Rmerge	0.104
Number of reflections	17695	1801
<I/σ(I)>	10.21
Completeness [%]	91.1
Redundancy	2.7
CC(1/2)	0.991	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.15 mM protein, 0.6 mM LPC-233, 12.5 mM HEPES (pH 7.1), 25 mM NaCl, 1 mM TCEP, 0.085 M sodium acetate, 0.0425 M Tris HCl pH 8.5, 12.75% PEG 4000, 7.5% glycerol, 5 mM calcium chloride