5WBM

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	2012-11-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	82.254, 83.524, 146.533
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.770 - 2.160
R-factor	0.1974
Rwork	0.196
R-free	0.22680
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3nbv
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	BUSTER
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	146.533	146.533	2.280
High resolution limit [Å]	2.160	6.840	2.160
Rmerge		0.019	0.345
Rmeas	0.045	0.022	0.445
Rpim	0.018	0.009	0.216
Total number of observations	326018	11307	25218
Number of reflections	53872
<I/σ(I)>	26.1	68.5	3.1
Completeness [%]	98.6	99.8	90.5
Redundancy	6.1	5.9	3.6

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