7COK

Crystal structure of ligand-free form of 5-ketofructose reductase of Gluconobacter sp. strain CHM43

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-23
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.100
Spacegroup name	P 1 21 1
Unit cell lengths	41.527, 63.475, 93.919
Unit cell angles	90.00, 93.42, 90.00

Refinement procedure

Resolution	41.450 - 1.500
R-factor	0.2331
Rwork	0.232
R-free	0.25440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nvt
RMSD bond length	0.009
RMSD bond angle	1.387
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	93.751	41.453	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.057	0.510
Rmeas	0.107	0.065	0.577
Rpim	0.050	0.030	0.266
Total number of observations	351914	11282	53236
Number of reflections	77600	2522	11341
<I/σ(I)>	9.4	18.4	3.6
Completeness [%]	99.5	98.8	99.8
Redundancy	4.5	4.5	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	PEG3350, HEPES-Na, calcium acetate, ethylene glycol, 1,4-butanediol