8RR2

3-keto-glycoside eliminase/hydratase in komplex with alpha-3-keto-glucose

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	2023-06-30
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.03323
Spacegroup name	P 21 21 21
Unit cell lengths	76.270, 79.880, 103.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.710 - 1.740
R-factor	0.1674
Rwork	0.167
R-free	0.19720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold2
RMSD bond length	0.011
RMSD bond angle	1.108
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.710	1.844
High resolution limit [Å]	1.740	1.780
Rmerge	0.206
Rmeas	0.285
Rpim	0.077
Number of reflections	65902	83345
<I/σ(I)>	8.03	0.62
Completeness [%]	99.8	99.75
Redundancy	13.5
CC(1/2)	0.997	0.416

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.1 M HEPES, pH 7.5 35% pentaerythritol ethoxylate, 6% polyvinlypirolidone Soaking for 90 minutes with 20 mM 3-keto-sucrose