6NKA

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with 2'-deoxycytidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-01-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	55.248, 106.212, 152.903
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.014 - 2.230
R-factor	0.2031
Rwork	0.201
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.799
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.010	49.010	2.300
High resolution limit [Å]	2.230	8.920	2.230
Rmerge	0.112	0.053	0.874
Rmeas	0.117	0.056	0.923
Rpim	0.032	0.015	0.290
Total number of observations	627582	10092	45617
Number of reflections	44722	808	3992
<I/σ(I)>	13.5	31.5	3.6
Completeness [%]	99.8	99.5	97.9
Redundancy	14	12.5	11.4
CC(1/2)	0.998	0.999	0.906

Crystallization Conditions

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