6CVV

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with adenosine triphosphate (ATP) - 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	55.480, 106.920, 152.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.245 - 2.410
R-factor	0.2223
Rwork	0.219
R-free	0.27800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.085
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]	76.390	76.390	2.500
High resolution limit [Å]	2.410	9.020	2.410
Rmerge	0.167	0.031	2.018
Rmeas	0.173	0.033	2.096
Rpim	0.046	0.009	0.562
Number of reflections	35992	796	3706
<I/σ(I)>	14.5
Completeness [%]	100.0	99.9	100
Redundancy	14.1	11.2	13.7
CC(1/2)	0.999	0.999	0.727

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289.15	1.2 - 1.7M (NH4)2SO4, 0.1M Tris pH 8, 10 - 15% glycerol