6NWG

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 3a

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	56.322, 106.879, 152.761
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.970 - 1.939
R-factor	0.2001
Rwork	0.198
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cve
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.370	47.370	1.980
High resolution limit [Å]	1.940	9.100	1.940
Rmerge	0.062	0.033	0.727
Rmeas	0.064	0.034	0.758
Rpim	0.017	0.010	0.209
Total number of observations	927834	9081	55364
Number of reflections	68983	775	4398
<I/σ(I)>	17.7	46.9	2.5
Completeness [%]	99.7	99.1	96.2
Redundancy	13.5	11.7	12.6
CC(1/2)	1.000	0.999	0.932

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. Ligand complex was generated via precipitant-ligand exchange