6CAX

Crystal structure of LpxC from Pseudomonas aeruginosa in complex with PT805

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	2017-12-07
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	35.760, 47.470, 48.230
Unit cell angles	111.26, 109.17, 98.00

Refinement procedure

Resolution	40.986 - 1.250
R-factor	0.1599
Rwork	0.160
R-free	0.17140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5upg
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.986	40.986	1.280
High resolution limit [Å]	1.250	5.590	1.250
Rmerge	0.073	0.038	0.480
Rmeas	0.092	0.048	0.606
Number of reflections	69777	804	5023
<I/σ(I)>	8.59	22.2	2.18
Completeness [%]	94.1	95.5	91.4
Redundancy	2.645	2.562	2.657
CC(1/2)	0.996	0.995	0.726

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	290	100mM HEPES HCl, pH 7.2, 50mM CaCl2, 4% (w/v) Propanol, 26% (w/v) PEG 3350, PsaeA.00166.a.DG15.PD00442 at 5mg/ml + 1mM ZnCl2 + 1mM BSI 108454, cryo: 20% EG: Cryo = 20%EG: tray 296748 B11