5WBR

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	83.190, 86.160, 137.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.260 - 2.580
R-factor	0.2063
Rwork	0.204
R-free	0.24150
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3nbv
RMSD bond length	0.010
RMSD bond angle	1.200
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	BUSTER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.255	38.255	2.720
High resolution limit [Å]	2.580	8.150	2.580
Rmerge		0.012	2.500
Rmeas	0.118	0.014	2.709
Rpim	0.045	0.005	1.035
Total number of observations	210546	6974	30965
Number of reflections	31956
<I/σ(I)>	17.4	98.8	0.8
Completeness [%]	99.8	98.5	100
Redundancy	6.6	6.3	6.7

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