3TFT

Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, pre-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	63.057, 66.385, 203.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.330 - 1.950
R-factor	0.1579
Rwork	0.156
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bv0
RMSD bond length	0.007
RMSD bond angle	1.050
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]	40.330	40.330	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.067	0.055	0.125
Total number of observations		40116	44893
Number of reflections	62634
<I/σ(I)>	19.9	37.1	11.9
Completeness [%]	99.2	93.2	100
Redundancy	7.16	6.33	7.22

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293.15	Protein: 25 mM HEPES pH 7.5, 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 293.15K