4XTX

Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 57 with azide in place of ribose 2'OH

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	2012-11-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	63.367, 68.841, 114.452
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.992 - 2.300
R-factor	0.192472086723
Rwork	0.189
R-free	0.24966
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rux
RMSD bond length	0.002
RMSD bond angle	0.842
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	114.452	2.308
High resolution limit [Å]	2.300	2.300
Rmerge		0.298
Number of reflections	22929
<I/σ(I)>	19	6.8
Completeness [%]	99.0	99.5
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