6GE8

Crystal structure of Mycobacterium tuberculosis BioA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	62.748, 66.559, 202.504
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.850 - 1.869
R-factor	0.1661
Rwork	0.164
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bv0
RMSD bond length	0.010
RMSD bond angle	1.058
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.850	1.936
High resolution limit [Å]	1.869	1.869
Rmerge	0.133	1.393
Rmeas	0.140	1.461
Rpim	0.041	0.432
Number of reflections	71080	6947
<I/σ(I)>	12.41	1.44
Completeness [%]	99.8	99.67
Redundancy	11.4	11.2
CC(1/2)	0.998	0.579

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	mtBioA was dialysed against fresh PLP (50 uM), desalted (25 mM HEPES pH 7.5, 50 mM NaCl) and concentrated to 10 mg/mL. Wells consisted of 100 mM HEPES pH 7.5, 100 mM MgCl2, and 5 mM small molecule ligand, and rows 1-6 of the plate contained a range of 9-14% w/v PEG 8000