6CVU

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with cytidine

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	54.669, 108.124, 153.382
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.440 - 2.426
R-factor	0.2004
Rwork	0.197
R-free	0.27210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.911
Data reduction software	XDS
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.490	46.490	2.520
High resolution limit [Å]	2.426	9.080	2.430
Rmerge	0.068	0.022	0.699
Rmeas	0.071	0.024	0.734
Rpim	0.022	0.008	0.221
Number of reflections	35265	769	3594
<I/σ(I)>	18
Completeness [%]	99.8	99.2	98
Redundancy	10.7	9	10.7
CC(1/2)	0.999	1.000	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289.15	1.0 - 1.5M (NH4)2SO4, 0.1M Tris pH 8, 10 - 25% glycerol