9PAQ

Crystal Structure of the Klebsiella pneumoniae LpxH/E2-1 Complex

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-05-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97741
Spacegroup name	P 32 2 1
Unit cell lengths	105.650, 105.650, 53.280
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.750 - 1.800
R-factor	0.1782
Rwork	0.177
R-free	0.19980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.111
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.750	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.132
Number of reflections	31999	3136
<I/σ(I)>	19.59
Completeness [%]	99.9
Redundancy	19
CC(1/2)	0.999	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.65 mg/mL LpxH, 200 ug/mL E2-1, 10 mM MES (pH 6.0), 100 mM NaCl, 0.5 mM DTT, 2.5% glycerol, 0.8% DMSO, 0.05 M HEPES pH 6.0, and 16% v/v PEG 400