4MQR

Mycobaterium tuberculosis transaminase BioA complexed with E)-5-hydroxy-4-(((Z)-isonicotinoyldiazenyl)methylene)-6-methyl-1,4-dihydropyridin-3-yl)methyl phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-25
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	63.130, 66.480, 203.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.200 - 2.100
R-factor	0.20741
Rwork	0.205
R-free	0.25593
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tft
RMSD bond length	0.010
RMSD bond angle	1.311
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.200	2.180
High resolution limit [Å]	2.100	2.100
Number of reflections	42806
<I/σ(I)>	16.6
Completeness [%]	88.4	73.4
Redundancy	3.22

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 pH 7.5 Cryo: 15% PEG 400 in reservoir solution, VAPOR DIFFUSION, HANGING DROP, temperature 293K