6WH5

Mycobacterium tuberculosis pduO-type ATP:cobalamin adenosyltransferase bound to cob(II)alamin and PPPi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-05
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.127
Spacegroup name	C 1 2 1
Unit cell lengths	108.428, 62.678, 103.071
Unit cell angles	90.00, 119.04, 90.00

Refinement procedure

Resolution	39.806 - 1.866
R-factor	0.1784
Rwork	0.176
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g2d
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.156	1.898
High resolution limit [Å]	1.866	1.866
Rmerge	0.111	0.745
Number of reflections	46346	12179
<I/σ(I)>	12.2
Completeness [%]	91.9
Redundancy	6.5
CC(1/2)	0.997	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30% PEG 3350, 0.1 M bis Tris pH 6.5, 5% glycerol