9VIO

Crystal strcture of adenosylcobinamide kinase/adenosylcobinamide phosphate guanylyltransferase CobU from Akkermansia muciniphila, crystal form I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	53.186, 55.184, 98.408
Unit cell angles	90.00, 100.56, 90.00

Refinement procedure

Resolution	28.100 - 2.000
R-factor	0.1996
Rwork	0.198
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.823
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.060	0.033	1.098
Rmeas	0.065	0.036	1.197
Rpim	0.025	0.014	0.471
Total number of observations	256080
Number of reflections	38184	3919	3804
<I/σ(I)>	6.6
Completeness [%]	99.9	99.6	100
Redundancy	6.7	6.6	6.4
CC(1/2)	0.998	0.999	0.723

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	8% Tacsimate pH 8.0, 16% Polyethylene glycol 3350