4W1V

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	193
Detector technology	CCD
Collection date	2013-10-10
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	63.039, 66.237, 204.239
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	102.120 - 2.240
R-factor	0.1719
Rwork	0.170
R-free	0.20990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.351
Data reduction software	d*TREK
Data scaling software	d*TREK (2.3.0)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall
Low resolution limit [Å]	102.120
High resolution limit [Å]	2.240
Rmerge	0.089
Number of reflections	41863
<I/σ(I)>	10.2
Completeness [%]	96.1
Redundancy	3.2

Crystallization Conditions

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