6NL5

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with 2'-deoxycytidine triphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	53.827, 103.835, 153.326
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.170 - 2.314
R-factor	0.2202
Rwork	0.217
R-free	0.27190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.170	49.170	2.400
High resolution limit [Å]	2.310	8.960	2.310
Rmerge	0.070	0.030	0.687
Rmeas	0.073	0.031	0.714
Rpim	0.020	0.009	0.192
Number of reflections	38262	762	3547
<I/σ(I)>	14.7
Completeness [%]	99.6	99.6	95.9
Redundancy	13.2	11.7	13
CC(1/2)	1.000	1.000	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	0.7 M sodium citrate, 0.1 M Tris pH 7 and 20% glycerol