5WBP

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	2013-10-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	82.910, 85.020, 138.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.170 - 2.740
R-factor	0.186
Rwork	0.184
R-free	0.22850
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3nbv
RMSD bond length	0.010
RMSD bond angle	1.170
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	BUSTER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	138.780	138.780	2.890
High resolution limit [Å]	2.740	8.680	2.740
Rmerge		0.021	0.414
Rmeas	0.046	0.024	0.541
Rpim	0.018	0.010	0.253
Number of reflections	26032
<I/σ(I)>	25.5	28	1.9
Completeness [%]	98.6	99.7	90.5
Redundancy	6.1	5.5	4.1

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