4XTY

Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 63 with Fluorine in place of 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	2013-03-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	63.408, 68.731, 114.488
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.141 - 1.800
R-factor	0.178825293314
Rwork	0.177
R-free	0.21162
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rux
RMSD bond length	0.007
RMSD bond angle	1.295
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]	114.500	1.806
High resolution limit [Å]	1.800	1.800
Rmerge		0.273
Number of reflections	47014
<I/σ(I)>	21.6	6
Completeness [%]	99.8	98.6
Redundancy	6.5	6.4

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