5UPG

Crystal structure of LpxC from Pseudomonas aeruginosa in complex with PF-5081090

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2017-01-17
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 1
Unit cell lengths	35.840, 47.400, 48.150
Unit cell angles	111.27, 109.12, 98.12

Refinement procedure

Resolution	40.910 - 1.700
R-factor	0.15
Rwork	0.147
R-free	0.18570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uhm
RMSD bond length	0.006
RMSD bond angle	0.868
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.910	40.910	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.084	0.035	0.539
Rmeas	0.090	0.037	0.634
Total number of observations	208431
Number of reflections	28780	325	1908
<I/σ(I)>	18.42	66.05	2.38
Completeness [%]	97.7	97.3	88.6
Redundancy	7.242	11.215	3.289
CC(1/2)	0.998	1.000	0.733

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	100mM HEPES HCl, pH 7.7, 50mM CaCl2, 4% (w/v) Propanol, 25% (w/v) PEG 3350, PsaeA.00166.a.DG15.PD00471 at 5mg/ml + 1mM ZnCl2 + 1mM BSI 101565 (PF-5081090), cryo: 20% EG: tray 285924g10