7JT5

Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 9

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	2020-07-17
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	55.648, 105.023, 152.719
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.810 - 2.000
R-factor	0.205
Rwork	0.203
R-free	0.23300
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]	49.170	49.170	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.095	0.026	1.492
Rmeas	0.099	0.027	1.550
Rpim	0.027	0.007	0.418
Total number of observations	815221	9845	61181
Number of reflections	61426	799	4488
<I/σ(I)>	16.4	67.2	1.9
Completeness [%]	100.0	99.3	100
Redundancy	13.3	12.3	13.6
CC(1/2)	0.999	1.000	0.828

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