8XJ3

Crystal structure of methyltransferase CbiL from Akkermansia muciniphila

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	55.413, 62.760, 131.419
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.920 - 2.300
R-factor	0.1946
Rwork	0.192
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.004
RMSD bond angle	0.746
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	0.112	0.049	0.540
Rmeas	0.118	0.053	0.570
Rpim	0.038	0.018	0.180
Total number of observations	195669
Number of reflections	21190	2288	2069
<I/σ(I)>	5.8		4.3
Completeness [%]	100.0	100	100
Redundancy	9.2	8.4	9.6
CC(1/2)	0.995	0.998	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	289	2% Tacsimate, pH 6.0, 0.1 M BIS-TRIS, pH 6.9, 14% pEG3350, 0.002 M GSH and 0.002 M GSSG