7JT6

Mycobacterium tuberculosis dethiobiotin synthetase in complex with Tetrazole 2

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	PIXEL
Collection date	2019-09-21
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	54.156, 104.178, 153.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.050 - 2.000
R-factor	0.2152
Rwork	0.214
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nmz
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.330	49.330	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.099	0.021	1.504
Rmeas	0.103	0.021	1.560
Rpim	0.028	0.006	0.413
Total number of observations	815941	9753	61845
Number of reflections	59724	774	4348
<I/σ(I)>	18.2	89.1	1.9
Completeness [%]	100.0	99.6	100
Redundancy	13.7	12.6	14.2
CC(1/2)	1.000	1.000	0.862

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