5EXJ

Crystal structure of M. tuberculosis lipoyl synthase at 1.64 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-08-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	48.568, 58.517, 98.772
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.345 - 1.640
R-factor	0.1628
Rwork	0.161
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5exi
RMSD bond length	0.010
RMSD bond angle	1.253
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.3)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.670
High resolution limit [Å]	1.640	4.450	1.640
Rmerge	0.098	0.056	0.609
Rmeas	0.105	0.060	0.664
Rpim	0.037	0.021	0.260
Total number of observations	270682
Number of reflections	35999
<I/σ(I)>	5.4
Completeness [%]	99.8	98.9	99.7
Redundancy	7.5	7.4	6.2
CC(1/2)		0.997	0.781

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	298	0.02 M citric acid, 0.08 M Bis-Tris propane, pH 8.8, 16% (w/v) PEG 3350 in drop; 0.5 M LiCl in reservoir