5ICH

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

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)	0.97905
Spacegroup name	P 1 21 1
Unit cell lengths	50.917, 69.383, 97.664
Unit cell angles	90.00, 92.30, 90.00

Refinement procedure

Resolution	21.500 - 1.850
R-factor	0.1712
Rwork	0.169
R-free	0.20520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iby
RMSD bond length	0.010
RMSD bond angle	1.186
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP (11.0.05)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.037	0.026	0.126
Rmeas	0.041	0.030	0.145
Rpim	0.018	0.013	0.070
Total number of observations	282553
Number of reflections	58160
<I/σ(I)>	23.7
Completeness [%]	99.8	98.2	100
Redundancy	4.9	4.7	4.1
CC(1/2)		0.999	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.25	289	1.5 UL PROTEIN + 1.5 UL BUFFER (27% PEG3350, 0.1 M SODIUM CACODYLATE, 0.2 M SODIUM CHLORIDE, PH 5.25)