4XJO

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	63.228, 66.025, 203.256
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	101.628 - 1.500
R-factor	0.187
Rwork	0.186
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tft
RMSD bond length	0.005
RMSD bond angle	1.089
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]	101.628	101.628	1.505
High resolution limit [Å]	1.500	6.962	1.500
Rmerge	0.082	0.052	0.319
Total number of observations	878235	9871	8862
Number of reflections	136219
<I/σ(I)>	14		5
Completeness [%]	99.5	100	96.6
Redundancy	6.4	6.3	6.7

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, VAPOR DIFFUSION