5HFU

Crystal Structure of Human Hexokinase 2 with cmpd 27, a 2-amido-6-benzenesulfonamide glucosamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9787
Spacegroup name	P 1 21 1
Unit cell lengths	65.883, 154.986, 114.205
Unit cell angles	90.00, 95.70, 90.00

Refinement procedure

Resolution	113.640 - 2.923
R-factor	0.1857
Rwork	0.182
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.245
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	113.640
High resolution limit [Å]	2.920
Number of reflections	49230
<I/σ(I)>	11.2
Completeness [%]	99.8
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	296	protein: 10mgs/mL in 50mM TrisHCL pH = 7.5, 250mM NaCl, 2mM DTT, 2mM MgCl2 Well solution: 0.1M Na Citrate pH = 6, 16 % PEG3350, 10 % Ethylene glycol Cryo: 20 % ethylene glycol in well