6NLZ

Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment degradation product B9D

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	2016-06-20
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	54.610, 105.720, 154.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.306 - 1.900
R-factor	0.2331
Rwork	0.231
R-free	0.27330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.967
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.380	62.380	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.115	0.033	1.816
Rmeas	0.119	0.034	1.889
Rpim	0.033	0.010	0.517
Number of reflections	71473	756	4544
<I/σ(I)>	14.7
Completeness [%]	100.0	99.6	100
Redundancy	13	12	13.2
CC(1/2)	0.999	1.000	0.811

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