4MQQ

Mycobaterium tuberculosis transaminase BioA complexed with benzo[d]thiazole-2-carbohydrazide

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	2012-11-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	62.948, 66.352, 203.972
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	101.990 - 1.700
R-factor	0.18321
Rwork	0.182
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tft
RMSD bond length	0.007
RMSD bond angle	1.135
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall
Low resolution limit [Å]	101.990
High resolution limit [Å]	1.700
Number of reflections	89097
<I/σ(I)>	14
Completeness [%]	99.0
Redundancy	6.2

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, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K