7DZ6

Crystal structures of D-allulose 3-epimerase with D-allulose from Sinorhizobium fredii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2019-12-07
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	62.558, 87.141, 128.881
Unit cell angles	90.00, 99.39, 90.00

Refinement procedure

Resolution	37.150 - 2.100
R-factor	0.1798
Rwork	0.177
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zfs
RMSD bond length	0.013
RMSD bond angle	1.269
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.410	2.140
High resolution limit [Å]	2.100	2.100
Rmeas	0.102
Rpim	0.039	0.399
Number of reflections	79743	4533
<I/σ(I)>	13.6	2
Completeness [%]	99.9
Redundancy	6.9
CC(1/2)	0.999	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Lithium sulfate monohydrate, 0.1 M BIS-TRIS pH 6.5, 25% w/v PEG 3,350