5EXI

Crystal structure of M. tuberculosis lipoyl synthase at 2.28 A resolution

Experimental procedure

Experimental method	MAD
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	2012-07-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.7389, 1.7418, 0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	48.663, 57.815, 116.568
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.284 - 2.280
R-factor	0.166
Rwork	0.163
R-free	0.21300
Structure solution method	MAD
RMSD bond length	0.007
RMSD bond angle	1.004
Data scaling software	HKL-2000
Phasing software	SHARP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	200.000	200.000	2.360
High resolution limit [Å]	2.280	4.910	2.280
Rmerge	0.152	0.089	0.458
Total number of observations	119171
Number of reflections	14576
<I/σ(I)>	4.9
Completeness [%]	93.1	93.9	66.5
Redundancy	8.2	9.3	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M HEPES, pH 7.5, 12% (w/v) PEG 10000, 7.5% (v/v) MPD in drop; 0.5 M LiCl in reservoir