4CXR

Mycobaterium tuberculosis transaminase BioA complexed with 1-(1,3- benzothiazol-2-yl)methanamine

Replaces:  4MQO

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	2011-11-08
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	62.940, 66.084, 201.899
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.403 - 1.700
R-factor	0.1876
Rwork	0.186
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tft
RMSD bond length	0.006
RMSD bond angle	1.067
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	97.480	1.710
High resolution limit [Å]	1.700	1.700
Rmerge	0.060
Number of reflections	86627
<I/σ(I)>		3.8
Completeness [%]	97.6	96.2
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	VAPOR DIFFUSION, HANGING DROP 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, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K, PH 7.5