4XTU

Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor (N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	63.684, 68.735, 115.282
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.293 - 1.650
R-factor	0.183
Rwork	0.181
R-free	0.21320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rux
RMSD bond length	0.003
RMSD bond angle	0.955
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	115.282	115.282	1.656
High resolution limit [Å]	1.650	7.658	1.650
Rmerge	0.051	0.028	0.405
Total number of observations	401702	4298	4116
Number of reflections	60393
<I/σ(I)>	22.7		4.7
Completeness [%]	98.0	100	97.2
Redundancy	6.7	6	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	17-24% PEG2000 MME, 100 mM Tris, pH 8.5, 100 mM triethylamine N-oxide