7SS7

Crystal structure of Klebsiella LpxH in complex with JH-LPH-50

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 32 2 1
Unit cell lengths	106.530, 106.530, 53.560
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.320 - 1.730
R-factor	0.1693
Rwork	0.168
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6pj3
RMSD bond length	0.007
RMSD bond angle	0.881
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.320	1.792
High resolution limit [Å]	1.730	1.730
Number of reflections	36774	3624
<I/σ(I)>	21.98
Completeness [%]	99.9
Redundancy	11.6
CC(1/2)	0.999	0.929

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	4 mg/mL of LpxH, 0.27 mM JH-LPH-50, 10 mM MES (pH 6.0), 100 mM NaCl, 0.5 mM DTT, 2.5% glycerol, 0.625% DMSO, 0.05 M calcium chloride dihydrate, 0.05 M Tris pH 6.5, 6.5 % w/v PEG 2000 MME