7CI5

Crystal structure of P.aeruginosa LpxC in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-05-17
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.54184
Spacegroup name	P 1
Unit cell lengths	50.311, 50.470, 145.857
Unit cell angles	76.73, 76.94, 60.85

Refinement procedure

Resolution	22.780 - 2.500
R-factor	0.21393
Rwork	0.211
R-free	0.28254
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uhm
RMSD bond length	0.008
RMSD bond angle	1.536
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.780	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.113	0.347
Number of reflections	40242	3920
<I/σ(I)>	6.9	3
Completeness [%]	96.4	94.6
Redundancy	3.28	3.21

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	0.02M 1,6-Hexanediol 0.02M 1-Butanol 0.02M 1,2-Propanediol 0.02M 2-Propanol 0.02M 1,4-Butanediol 0.02M 1,3-Propanediol 0.1M Sodium HEPES - MOPS pH 7.5 20 % v/v PEG 500 MME 10 % w/v PEG 20000