5IBY

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-20
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.979054
Spacegroup name	P 1 21 1
Unit cell lengths	50.977, 68.561, 54.154
Unit cell angles	90.00, 116.13, 90.00

Refinement procedure

Resolution	21.500 - 1.850
R-factor	0.1664
Rwork	0.164
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vqz
RMSD bond length	0.011
RMSD bond angle	1.113
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	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.036	0.032	0.161
Rmeas	0.040	0.036	0.186
Rpim	0.018	0.016	0.091
Total number of observations	139224
Number of reflections	28555
<I/σ(I)>	19.8
Completeness [%]	99.5	95.1	99.2
Redundancy	4.9	4.6	4
CC(1/2)		0.998	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.25	289	1.5 UL PROTEIN + 1.5 UL BUFFER (25% PEG3350, 0.1 M SODIUM CACODYLATE, 0.2 M SODIUM CHLORIDE, PH 5.25)