4W1W

Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with 7-(diethylamino)-3-(thiophene-2-carbonyl)-2H-chromen-2-one

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]	193
Detector technology	CCD
Collection date	2013-09-14
Detector	NOIR-1
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	63.000, 66.000, 204.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.080 - 1.900
R-factor	0.1842
Rwork	0.182
R-free	0.22160
RMSD bond length	0.007
RMSD bond angle	1.264
Data reduction software	d*TREK
Data scaling software	d*TREK
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall
Low resolution limit [Å]	63.080
High resolution limit [Å]	1.800
Rmerge	0.076
Number of reflections	72681
<I/σ(I)>	19.8
Completeness [%]	90.5
Redundancy	6.6

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:10% PEG 8000, 0.1M magnesium chloride, 0.1M HEPES pH 7.5 Cryo: 15% PEG 400 in reservoir solution, VAPOR DIFFUSION, HANGING DROP, temperature 293K