9CD0

Crystal structure of the Klebsiella pneumoniae LpxH / JH-LPH-106 complex

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000040
Spacegroup name	P 32 2 1
Unit cell lengths	106.160, 106.160, 53.550
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.970 - 1.720
R-factor	0.1826
Rwork	0.181
R-free	0.21230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.357
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]	45.970	1.782
High resolution limit [Å]	1.720	1.720
Number of reflections	36785	3659
<I/σ(I)>	6.99
Completeness [%]	99.0
Redundancy	9.9
CC(1/2)	0.981	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.1 mg/mL of LpxH, 0.15 mM LPH-106, 10 mM MES (pH 6.0), 100 mM NaCl, 0.5 mM DTT, 2.5% glycerol, 0.8% DMSO, 0.05 M HEPES pH 6.5, and 18 % w/v PEG 400.