6NWN

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with glutamic acid linked compound 10

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	2018-10-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	54.712, 104.614, 153.628
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.234 - 2.005
R-factor	0.1863
Rwork	0.184
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cve
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.480	48.480	2.060
High resolution limit [Å]	2.000	8.970	2.000
Rmerge	0.069	0.041	0.782
Rmeas	0.072	0.043	0.816
Rpim	0.019	0.012	0.229
Total number of observations	812798	9192	52233
Number of reflections	59942	778	4231
<I/σ(I)>	16.9	43.8	2.5
Completeness [%]	99.7	99.4	96.7
Redundancy	13.6	11.8	12.3
CC(1/2)	0.999	0.999	0.889

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