7COL

Crystal structure of 5-ketofructose reductase complexed with NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	95
Detector technology	CCD
Collection date	2017-05-05
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	40.500, 61.528, 96.855
Unit cell angles	90.00, 96.82, 90.00

Refinement procedure

Resolution	40.210 - 1.950
R-factor	0.2113
Rwork	0.208
R-free	0.26370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nvt
RMSD bond length	0.009
RMSD bond angle	1.428
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]	96.169	37.887	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge		0.050	0.151
Rmeas	0.072	0.060	0.184
Rpim	0.039	0.032	0.103
Total number of observations	105580	3361	13916
Number of reflections	33451	1046	4679
<I/σ(I)>	13.1	21.3	6.3
Completeness [%]	96.7	91.7	93.1
Redundancy	3.2	3.2	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	PEG 3350, HEPES-Na, Ammonium fluoride, MPD