3RUX

Crystal structure of biotin-protein ligase BirA from Mycobacterium tuberculosis in complex with an acylsulfamide bisubstrate inhibitor

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	2009-12-16
Detector	NOIR-1
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	63.882, 68.802, 115.755
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.399 - 1.700
R-factor	0.1915
Rwork	0.190
R-free	0.21650
RMSD bond length	0.003
RMSD bond angle	1.035
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6_289))

Data quality characteristics

	Overall
Low resolution limit [Å]	43.399
High resolution limit [Å]	1.700
Rmerge	0.060
Number of reflections	55584
<I/σ(I)>	15.6
Completeness [%]	97.7
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293.15	20% MPEG 2000, 50 mM trimethylamine N-oxide, 100 mM Tris, 20% PEG 400 as cryoprotectant, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K, pH 8.5