5WBO

Structure of human Ketohexokinase complexed with hits from fragment screening

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	82.980, 85.900, 138.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.140 - 2.250
R-factor	0.201
Rwork	0.200
R-free	0.22290
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	BUSTER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.143	38.143	2.370
High resolution limit [Å]	2.251	7.120	2.250
Rmerge		0.014	1.382
Rmeas	0.074	0.015	1.495
Rpim	0.028	0.006	0.565
Total number of observations	317309
Number of reflections	47605
<I/σ(I)>	19.8	45.8	0.6
Completeness [%]	99.9	99.1	100
Redundancy	6.7	5.9	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	17% PEG 8k, 0.1M Na-Citrate, 0.2M Ammonium sulfate, pH 4.5