4XTV

Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 36 (N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]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	63.896, 68.937, 115.713
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.415 - 1.450
R-factor	0.18715566626
Rwork	0.186
R-free	0.20557
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rux
RMSD bond length	0.003
RMSD bond angle	0.976
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.415	1.455
High resolution limit [Å]	1.450	1.450
Rmerge	0.040	0.347
Number of reflections	91151
<I/σ(I)>	26.8	5.4
Completeness [%]	100.0	99.9
Redundancy	6.4	6.6

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