8QKA

Structure of K. pneumoniae LpxH in complex with JEDI-852

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.918401
Spacegroup name	P 61 2 2
Unit cell lengths	60.013, 60.013, 284.658
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.380 - 2.000
R-factor	0.22114
Rwork	0.219
R-free	0.26351
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.506
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.109	0.752
Rmeas	0.112	0.771
Rpim	0.024	0.177
Number of reflections	21782	1523
<I/σ(I)>	18.2	5.4
Completeness [%]	100.0
Redundancy	36
CC(1/2)	0.999	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	Morpheus III G12 1.2 % Cholic acid derivatives mix 0.1 M Buffer System 3 8.5 50 % Precipitant Mix 4