6NVC

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 6

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	54.870, 104.250, 150.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.197 - 2.250
R-factor	0.198
Rwork	0.194
R-free	0.27360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cve
Data reduction software	MOSFLM
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]	54.870	54.870	2.320
High resolution limit [Å]	2.250	9.000	2.250
Rmerge	0.227	0.060	1.540
Rmeas	0.243	0.064	1.677
Rpim	0.084	0.021	0.645
Number of reflections	39223	756	3493
<I/σ(I)>	5.9
Completeness [%]	94.5	99.5	93.1
Redundancy	7.3	8	6
CC(1/2)	0.979	0.998	0.327

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