6CVE

Crystal structure of Mycobacterium tuberculosis dethiobiotin Synthetase in complex with cytidine triphosphate and 7,8-diaminopelargonic acid

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	2017-07-07
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.7108
Spacegroup name	P 21 21 21
Unit cell lengths	54.810, 103.841, 152.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.921 - 2.200
R-factor	0.198
Rwork	0.194
R-free	0.27050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.924
Data reduction software	MOSFLM
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]	54.810	54.810	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.567	0.061	3.980
Rmeas	0.590	0.064	4.143
Rpim	0.163	0.019	1.140
Number of reflections	45167	751	3862
<I/σ(I)>	5.7
Completeness [%]	100.0	99.7	100
Redundancy	13.1	11.4	13.2
CC(1/2)	0.976	0.998	0.200

Crystallization Conditions

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