6E54

Crystal structure of LpxC from Pseudomonas aeruginosa in complex with ligand PT802

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-15
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	35.640, 47.740, 48.350
Unit cell angles	111.68, 107.87, 99.27

Refinement procedure

Resolution	39.582 - 1.650
R-factor	0.1514
Rwork	0.149
R-free	0.18470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5upg
RMSD bond length	0.006
RMSD bond angle	0.941
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.14rc2_3191: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.582	39.582	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.094	0.037	0.483
Rmeas	0.108	0.043	0.572
Total number of observations	122571
Number of reflections	31220	362	2177
<I/σ(I)>	10.81	26.95	2.51
Completeness [%]	96.4	97.8	89.4
Redundancy	3.926	3.823	3.546
CC(1/2)	0.996	0.998	0.771

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.7	290	tray298106 C1: 100 mM Tris-HCl, pH 8.5, 100 mM MgCl, 25% (w/v) Peg 400, 20% (w/v) PEG 3350, 1mM BSI108452 (PT802) : Cryo = direct : PsaeA.00166.a.DG15.PD00471 at 5 mg/ml, puck zot8-4