6CZD

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with adenosine diphosphate

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	54.770, 105.750, 155.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.696 - 2.400
R-factor	0.193
Rwork	0.189
R-free	0.25880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.999
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]	51.650	51.650	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.097	0.039	0.280
Rmeas	0.101	0.041	0.291
Rpim	0.029	0.012	0.079
Number of reflections	33692	769	2924
<I/σ(I)>	18.5
Completeness [%]	93.4	98.5	78.8
Redundancy	10.9	11.4	11.6
CC(1/2)	0.997	0.999	0.986

Crystallization Conditions

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