6CZE

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with inosine triphosphate (ITP) - promiscuous binding mode with disordered nucleoside

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-08-04
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	54.410, 105.000, 153.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.691 - 2.300
R-factor	0.1948
Rwork	0.191
R-free	0.26620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.026
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.410	54.410	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.095	0.034	0.745
Rmeas	0.105	0.038	0.814
Rpim	0.042	0.017	0.321
Number of reflections	39891	794	3853
<I/σ(I)>	12
Completeness [%]	99.5	99.1	99.6
Redundancy	6	5.4	6.3
CC(1/2)	0.997	0.994	0.841

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289.15	1.2M - 1.7M ammonium sulfate, 0.1M Tris pH 8 and 10 - 15% glycerol