9FZ0

Crystal structure of SusG from Bacteroides thetaiotaomicron covalently bound to alpha-1,6 branched pseudo-trisaccharide activity-based probe

This is a non-PDB format compatible entry.

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	2023-01-22
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 41
Unit cell lengths	127.293, 127.293, 129.184
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.650 - 2.650
R-factor	0.20887
Rwork	0.206
R-free	0.26945
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.524
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.590	2.720
High resolution limit [Å]	2.650	2.650
Number of reflections	59811	4634
<I/σ(I)>	5.8
Completeness [%]	100.0
Redundancy	14.1
CC(1/2)	0.995	0.418

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1 M Carboxylic acids (Na-Formate; NH 4-Acetate; Na 3 -Citrate; NaK-Tartrate (racemic); Na-Oxamate), 0.1 M Buffer System 1 (Imidazole; MES (acid)) pH 6.5, 50 % v/v Precipitant Mix 1 (40% v/v PEG 500* MME; 20 % w/v PEG 20000)