9CD1

Crystal structure of the Klebsiella pneumoniae LpxH / JH-LPH-107 complex

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-29
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.976480
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	46.270 - 2.000
R-factor	0.1949
Rwork	0.194
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.570
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]	46.270	2.072
High resolution limit [Å]	2.000	2.000
Number of reflections	23763	2345
<I/σ(I)>	16.52	3.09
Completeness [%]	99.9	99.96
Redundancy	10.2	10.6
CC(1/2)	0.999	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.91 mg/mL of LpxH, 0.1 mM LPH-107, 10 mM MES (pH 6.0), 100 mM NaCl, 0.5 mM DTT, 2.5% glycerol, 0.8% DMSO, 0.05 M sodium acetate pH 4.5, and 16 % v/v PEG 400