6DUI

Crystal structure of LpxC from Pseudomonas aeruginosa in complex with PT801

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	2018-03-08
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	35.710, 48.000, 48.130
Unit cell angles	111.32, 108.56, 98.83

Refinement procedure

Resolution	42.585 - 1.550
R-factor	0.1517
Rwork	0.150
R-free	0.18840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5upg
RMSD bond length	0.006
RMSD bond angle	0.838
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3211: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.585	42.585	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.077	0.041	0.507
Rmeas	0.089	0.047	0.586
Number of reflections	37740	428	2694
<I/σ(I)>	11.3	27.08	2.69
Completeness [%]	96.4	97.7	94.4
Redundancy	3.952	3.822	3.986
CC(1/2)	0.997	0.998	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	100mM HEPES HCl, pH 7.5, 50mM CaCl2, 4% (w/v) Propanol, 25% (w/v) PEG 3350, PsaeA.00166.a.DG15.PD00442 at 5mg/ml + 1mM ZnCl2 + 1mM BSI 108451, Cryo = 20%EG: tray 298107e10