4XJM

Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a HTS lead compound

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	2013-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	63.058, 66.052, 203.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	101.945 - 1.600
R-factor	0.2036
Rwork	0.203
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tft
RMSD bond length	0.006
RMSD bond angle	1.129
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	101.945	101.945	1.605
High resolution limit [Å]	1.600	7.426	1.600
Rmerge	0.058	0.032	0.347
Total number of observations	733585	7711	6366
Number of reflections	113212
<I/σ(I)>	18.2		4
Completeness [%]	100.0	100	99.9
Redundancy	6.5	5.9	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293.15	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