7L1J

Mycobacterium tuberculosis dethiobiotin synthetase in complex with Tetrazole 1

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	2020-11-13
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	54.866, 104.406, 153.787
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.450 - 1.600
R-factor	0.1798
Rwork	0.178
R-free	0.20830
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]	38.450	38.450	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.074	0.019	1.970
Rmeas	0.076	0.020	2.045
Rpim	0.021	0.005	0.545
Total number of observations	1591319	10318	79062
Number of reflections	117277	837	5715
<I/σ(I)>	19.8	88.6	1.6
Completeness [%]	100.0	99	100
Redundancy	13.6	12.3	13.8
CC(1/2)	1.000	1.000	0.684

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