6C9C

Crystal structure of LpxC from Pseudomonas aeruginosa in complex with racemic ligand PT803

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 21 1
Unit cell lengths	35.660, 79.340, 50.920
Unit cell angles	90.00, 92.01, 90.00

Refinement procedure

Resolution	35.638 - 2.000
R-factor	0.1675
Rwork	0.162
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vwm
RMSD bond length	0.006
RMSD bond angle	1.140
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.638	35.638	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.098	0.026	0.563
Rmeas	0.113	0.030	0.662
Total number of observations	76737
Number of reflections	18652	219	1098
<I/σ(I)>	11.72	40.43	2.02
Completeness [%]	97.1	98.6	76.8
Redundancy	4.114	3.845	3.387
CC(1/2)	0.997	0.999	0.769

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.7	290	tray296747a A10: 100 mM Tris-HCl, pH 8.5, 30% (w/v) Propanol, 30% (w/v) PEG 3350 +1mM ZnCl2, 1mM BSI108453 (PT803) : Cryo = 20%EG : PsaeA.00166.a.DG15.PD00471 at 5 mg/ml, puck qcu4-1