9FBE

3-keto-glycoside eliminase/hydratase in komplex with 2-hydroxy-3-keto-glucal

This is a non-PDB format compatible entry.

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	2024-02-11
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	1.03323
Spacegroup name	P 21 21 21
Unit cell lengths	76.348, 80.926, 103.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.460 - 1.930
R-factor	0.1721
Rwork	0.170
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.271
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.460	1.970
High resolution limit [Å]	1.930	1.930
Rmerge	0.160
Rmeas	0.166
Number of reflections	48829	4787
<I/σ(I)>	11.79
Completeness [%]	99.8
Redundancy	14
CC(1/2)	0.998	0.534

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	100 mM HEPES, pH 7.5, 32% v/v pentaerythritol ethoxylate 15/4, 6% w/v polyvinylpirolidone