9VIP

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

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	2023-06-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 2 3
Unit cell lengths	88.115, 88.115, 88.115
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.370 - 2.300
R-factor	0.2048
Rwork	0.203
R-free	0.23790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.710
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	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.103	0.077	1.744
Rmeas	0.105	0.078	1.766
Rpim	0.019	0.015	0.278
Number of reflections	10366	1114	1001
<I/σ(I)>	7.8
Completeness [%]	100.0	100	100
Redundancy	36.5	30.5	40.1
CC(1/2)	0.993	0.999	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	0.05M cesium chloride, 0.1M MES monohydrate pH 7.0, 26% Jeffamine M-600, pH 6.0