4WYC

Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a thiazole benzamide inhibitor

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	2011-11-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	63.288, 65.982, 203.999
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.711 - 1.700
R-factor	0.1757
Rwork	0.174
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tft
RMSD bond length	0.007
RMSD bond angle	1.171
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall
Low resolution limit [Å]	39.711
High resolution limit [Å]	1.700
Rmerge	0.123
Number of reflections	94878
<I/σ(I)>	13.8
Completeness [%]	98.6
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	25 mM HEPES pH 7.5, 50 mM NaCl, 0.1 mM TCEP Reservoir:9% PEG 8000, 0.1M magnesium chloride, 0.1M HEPES pH 7.5 Cryo: 15% PEG 400 in reservoir solution