6NKB

Crystal structure of Dethiobiotin Synthetase from Mycobacterium tuberculosis in complex with 2'-deoxycytidine diphosphate

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	2017-08-04
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.7108
Spacegroup name	P 21 21 21
Unit cell lengths	54.800, 105.200, 154.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.180 - 2.000
R-factor	0.2121
Rwork	0.209
R-free	0.26480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.931
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]	51.640	51.640	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.171	0.048	1.820
Rmeas	0.195	0.056	2.091
Rpim	0.091	0.027	1.014
Number of reflections	56996	788	4460
<I/σ(I)>	6.6
Completeness [%]	93.1	99.1	99.4
Redundancy	4.5	3.9	4.1
CC(1/2)	0.973	0.993	0.588

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	0.7M Sodium Citrate, 0.1M Tris pH 7, 20% Glycerol