5VWM

Crystal structure of UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase (LpxC) from Pseudomonas aeruginosa in complex with CHIR-090 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-05-15
Detector	RIGAKU RAXIS
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	35.850, 47.590, 48.410
Unit cell angles	111.30, 109.00, 98.39

Refinement procedure

Resolution	42.297 - 1.800
R-factor	0.1418
Rwork	0.138
R-free	0.17850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uhm
RMSD bond length	0.006
RMSD bond angle	0.848
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX (dev_2733)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.297	42.297	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.052	0.031	0.182
Rmeas	0.059	0.035	0.225
Total number of observations	94804
Number of reflections	23497	273	1529
<I/σ(I)>	18.56	44.73	5.02
Completeness [%]	93.9	96.8	83.3
Redundancy	4.035	5.289	2.734
CC(1/2)	0.998	0.999	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	290	tray289953 G9:HEPES, 100 mM HCl, pH 7.7, 50 mM CaCl, 4% (w/v) Propanol, 25% (w/v) PEG 3350 +1mM ZnCl2, 1mM Chir-090 : Cryo = 20%EG : PsaeA.00166.a.DG15.PD00471 at 5 mg/ml, puck SHD-3