4W1X

Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with 1-(4-(4-(3-chlorobenzoyl)piperazin-1-yl)phenyl)ethanone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	193
Detector technology	CCD
Collection date	2013-09-14
Detector	NOIR-1
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	62.000, 66.000, 204.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.330 - 1.800
R-factor	0.1989
Rwork	0.198
R-free	0.22680
RMSD bond length	0.007
RMSD bond angle	1.190
Data reduction software	d*TREK (9.9.9.6L)
Data scaling software	d*TREK
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.330	47.330	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.098	0.050	0.646
Total number of observations	478465	59815	18396
Number of reflections	77334
<I/σ(I)>	9.2	22.1	1.6
Completeness [%]	96.8	99.9	79
Redundancy	6.06	7.01	2.89

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	Protein: 25 mM HEPES, 50 mM NaCl, 0.1 mM TCEP Reservoir:10% PEG 8000, 0.1M magnesium chloride, 0.1M HEPES, Cryo: 15% PEG 400 in reservoir solution