8TDA

Structure of 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)	1.1808
Spacegroup name	P 21 21 21
Unit cell lengths	75.939, 80.018, 103.148
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.150 - 1.460
Rwork	0.176
R-free	0.21250
Structure solution method	MOLECULAR REPLACEMENT
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]	61.150	1.512
High resolution limit [Å]	1.460	1.460
Rmerge	0.084	1.223
Rmeas	0.093	1.343
Rpim	0.038	0.549
Number of reflections	109389	10839
<I/σ(I)>	9.04
Completeness [%]	99.9
Redundancy	6.1	5.8
CC(1/2)	0.995	0.561

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.2 M Potassium Citrate 18% PEG 3350