9CCY

Crystal structure of the Klebsiella pneumoniae LpxH / JH-LPH-90 complex

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.953738
Spacegroup name	P 32 2 1
Unit cell lengths	105.710, 105.710, 53.560
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.770 - 2.050
R-factor	0.1858
Rwork	0.185
R-free	0.20870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.635
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]	45.770	2.123
High resolution limit [Å]	2.050	2.050
Number of reflections	21766	2159
<I/σ(I)>	22.75
Completeness [%]	99.3
Redundancy	20
CC(1/2)	1.000	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.2 mg/mL of LpxH, 0.16 mM LPH-90, 10 mM MES (pH 6.0), 100 mM NaCl, 0.5 mM DTT, 2.5% glycerol, 0.8% DMSO, 0.05 M HEPES pH 7.0, and 18 % w/v PEG 400