8TDE

Structure of glucose bound Bacteroides thetaiotaomicron 3-Keto-2-hydroxy-glucal-hydratase BT2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-07
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1807
Spacegroup name	P 21 21 21
Unit cell lengths	77.037, 81.171, 103.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.720 - 1.850
Rwork	0.192
R-free	0.22960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3osd
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.720	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.089	1.365
Rmeas	0.098	1.483
Rpim	0.039	0.572
Total number of observations	343709	22575
Number of reflections	56186	3456
<I/σ(I)>	11.5	1.3
Completeness [%]	99.9
Redundancy	6.1	6.5
CC(1/2)	0.996	0.588

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.2 M Potassium Citrate 22% PEG 3350