8H1N

Crystal structure of glucose-2-epimerase mutant_D254A in complex with D-Glucitol from Runella slithyformis Runsl_4512

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	80
Detector technology	PIXEL
Collection date	2022-05-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 43 21 2
Unit cell lengths	111.839, 111.839, 113.384
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.080 - 2.670
R-factor	0.1909
Rwork	0.188
R-free	0.24670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vw5
RMSD bond length	0.003
RMSD bond angle	0.537
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.080	2.770
High resolution limit [Å]	2.670	2.670
Rmerge	0.690
Number of reflections	20958	1995
<I/σ(I)>	8.68
Completeness [%]	99.7
Redundancy	25.9
CC(1/2)	0.996	0.675

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	3.6M sodium formate, 486 mM D-glucitol