7OKC

Crystal structure of Escherichia coli LpxA in complex with compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 3
Unit cell lengths	96.086, 96.086, 96.086
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.940 - 1.840
R-factor	0.1755
Rwork	0.173
R-free	0.21760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2jf3
RMSD bond length	0.014
RMSD bond angle	1.593
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.940	1.870
High resolution limit [Å]	1.840	1.840
Rmerge	0.249	2.704
Rmeas	0.256	2.782
Rpim	0.058	0.650
Number of reflections	25927	1274
<I/σ(I)>	8.1	1.4
Completeness [%]	100.0	100
Redundancy	19.3	18.2
CC(1/2)	0.995	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	278	1.8 M NaH2PO4 / Na2HPO4 pH 6.9