4XJP

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

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	2014-06-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	63.469, 65.920, 204.252
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.539 - 1.600
R-factor	0.1592
Rwork	0.158
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tft
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	204.252	204.252	1.605
High resolution limit [Å]	1.600	7.426	1.600
Rmerge	0.097	0.053	0.411
Total number of observations	729227	7849	7586
Number of reflections	113574
<I/σ(I)>	13.3		4.9
Completeness [%]	99.7	100	99.7
Redundancy	6.4	6	6.5

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