6NU6

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 5

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	2017-11-15
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	54.797, 105.593, 152.523
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.339 - 2.437
R-factor	0.2022
Rwork	0.199
R-free	0.25920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cve
RMSD bond length	0.007
RMSD bond angle	0.994
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.340	46.340	2.530
High resolution limit [Å]	2.437	9.120	2.440
Rmerge	0.079	0.021	0.908
Rmeas	0.082	0.022	0.941
Rpim	0.021	0.006	0.245
Number of reflections	33468	747	3054
<I/σ(I)>	20.2
Completeness [%]	98.6	99.4	87.3
Redundancy	14.5	12.2	14
CC(1/2)	1.000	1.000	0.943

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