6NNZ

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 4

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	2017-03-31
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	55.610, 108.350, 153.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.603 - 2.300
R-factor	0.2582
Rwork	0.256
R-free	0.29290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cve
RMSD bond length	0.010
RMSD bond angle	1.484
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.700	62.700	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.195	0.068	3.307
Rmeas	0.204	0.072	3.448
Rpim	0.058	0.022	0.957
Total number of observations	460196	8779	45477
Number of reflections	39063	837	3883
<I/σ(I)>	8.6	22.9	0.8
Completeness [%]	92.8	99.2	95.8
Redundancy	11.8	10.5	11.7
CC(1/2)	0.993	0.997	0.854

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