8D32

Mycobacterium tuberculosis pduO-type ATP:cobalamin adenosyltransferase bound to 5-deoxyadenosylrhodibalamin 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	2021-10-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.1272
Spacegroup name	H 3 2
Unit cell lengths	62.618, 62.618, 266.997
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.049 - 1.850
R-factor	0.2198
Rwork	0.218
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wh5
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.090	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.152	0.932
Number of reflections	17763	1062
<I/σ(I)>	7.5
Completeness [%]	99.9
Redundancy	9.4
CC(1/2)	0.995	0.607

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30-32 % PEG 3350, 0.1 M bis Tris pH 6.5, 5 % glycerol