6NMZ

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with an intentionally produced fragment degradation product B9D

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	2017-02-25
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	56.070, 106.170, 152.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.549 - 2.400
R-factor	0.214
Rwork	0.210
R-free	0.28790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.983
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.010	62.010	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.261	0.057	2.610
Rmeas	0.279	0.061	2.773
Rpim	0.094	0.021	0.900
Total number of observations	325686	6442	32362
Number of reflections	35543	806	3471
<I/σ(I)>	7	22.8	1
Completeness [%]	97.4	99.2	92.1
Redundancy	9.2	8	9.3
CC(1/2)	0.984	0.997	0.345

Crystallization Conditions

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