6CZC

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with thymidine triphosphate (TTP) - 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	54.580, 105.370, 154.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.362 - 2.300
R-factor	0.1881
Rwork	0.184
R-free	0.27260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.031
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]	46.380	46.380	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.120	0.033	0.529
Rmeas	0.130	0.037	0.573
Rpim	0.049	0.015	0.216
Number of reflections	39064	702	3740
<I/σ(I)>	12.7
Completeness [%]	97.0	93	95.4
Redundancy	6.6	6.2	6.1
CC(1/2)	0.994	0.993	0.921

Crystallization Conditions

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