5IDH

Crystal structure of Enterococcus faecalis lipoate-protein ligase A (lplA-2) in complex with 8-bromooctanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	49.968, 67.757, 54.193
Unit cell angles	90.00, 115.73, 90.00

Refinement procedure

Resolution	48.000 - 1.550
R-factor	0.1802
Rwork	0.178
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iby
RMSD bond length	0.011
RMSD bond angle	1.204
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP (11.1.03)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	48.800	1.580
High resolution limit [Å]	1.550	4.210	1.550
Rmerge	0.044	0.028	0.398
Number of reflections	47386
<I/σ(I)>	14.4
Completeness [%]	99.9	98.4	100
Redundancy	4.2	4.1	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	289	1.5 UL PROTEIN + 1.5 UL BUFFER (35% PEG3350, 0.1 M SODIUM CACODYLATE, 0.2 M SODIUM CHLORIDE, PH 5.75)