6E05

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with cytidine triphosphate solved by precipitant-ligand exchange (crystals grown in sulfate precipitant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-06-28
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	55.330, 105.290, 153.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.979 - 2.500
R-factor	0.2139
Rwork	0.210
R-free	0.28520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cve
RMSD bond length	0.009
RMSD bond angle	1.248
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.650	52.650	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.352	0.065	2.194
Rmeas	0.367	0.068	2.293
Rpim	0.102	0.019	0.653
Number of reflections	31792	781	3444
<I/σ(I)>	7.1
Completeness [%]	99.5	99.5	97.5
Redundancy	12.4	10.8	11.5
CC(1/2)	0.989	0.999	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289.15	1.2 - 1.7 M ammonium sulfate, 0.1 M Tris pH 8 and 10 - 15% glycerol.