3TFU

Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, post-reaction complex with a 3,6-dihydropyrid-2-one heterocycle inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	62.616, 66.312, 201.279
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.220 - 1.940
R-factor	0.1824
Rwork	0.181
R-free	0.21410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tft
RMSD bond length	0.003
RMSD bond angle	0.836
Data reduction software	d*TREK (9.9.8.0W9R)
Data scaling software	d*TREK (9.9.8.0W9R)
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.220	39.220	2.000
High resolution limit [Å]	1.940	4.170	1.940
Rmerge	0.070	0.056	0.168
Total number of observations		36111	40354
Number of reflections	62293
<I/σ(I)>	17.6	36	7.8
Completeness [%]	98.2	85.7	99.5
Redundancy	6.66	6.08	6.49

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	Protein: 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 , VAPOR DIFFUSION, HANGING DROP, temperature 293K