8B5M

Crystal structure of GH47 alpha-1,2-mannosidase from Caulobacter K31 strain in complex with cyclosulfamidate inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-07
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.799
Spacegroup name	H 3
Unit cell lengths	144.134, 144.134, 50.320
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	72.067 - 0.970
Rwork	0.137
R-free	0.14800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ayo
RMSD bond length	0.014
RMSD bond angle	1.919
Data reduction software	DIALS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.070	0.990
High resolution limit [Å]	0.970	0.970
Rmerge	0.155	1.490
Rpim	0.050	0.490
Number of reflections	230864	11558
<I/σ(I)>	7.7	1.3
Completeness [%]	100.0	100
Redundancy	10.2	10
CC(1/2)	0.999	0.605

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	23% PEG3350, 0.1 M MES pH 7.0, 0.2 M ammonium acetate