8RO4

The crystal structure of 2-hydroxy-3-keto-glucal hydratase AtHYD from A. tumefaciens

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-10
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	1.0121
Spacegroup name	P 1 21 1
Unit cell lengths	82.320, 165.550, 93.380
Unit cell angles	90.00, 113.34, 90.00

Refinement procedure

Resolution	48.040 - 2.510
R-factor	0.1817
Rwork	0.181
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.548
Data reduction software	XDS (Feb 5, 2021)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.040	2.600
High resolution limit [Å]	2.510	2.510
Rmerge	0.096	0.790
Rmeas	0.114	0.930
Number of reflections	76408	7125
<I/σ(I)>	8.01	1.38
Completeness [%]	97.9	91.3
Redundancy	3.5	3.5
CC(1/2)	0.995	0.610

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	JCSG+, condition G4 (0.2 M Trimethylamine N-oxide, 0.1M Tris pH 8.5, 20% w/vPEG 2000 MME) Protein buffer: 10 mM HEPES pH 7.0, 150 mM NaCl, 0.1 mM TCEP, 0.1 mM MnCl2 0.5 ul screen condition + 0.5 ul protein solution (7.5 mg/ml)