4XU3

Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 90 that has an acyclic ether in place of the ribose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-13
Detector	NOIR-1
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	63.326, 68.730, 114.093
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.663 - 2.243
R-factor	0.187883290453
Rwork	0.185
R-free	0.23236
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rux
RMSD bond length	0.002
RMSD bond angle	0.767
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]	50.000	2.290
High resolution limit [Å]	2.243	2.243
Rmerge		0.257
Number of reflections	23132
<I/σ(I)>	12.3	1.47
Completeness [%]	94.4	84.7
Redundancy	3.1	2.5

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