5HG1

Crystal Structure of Human Hexokinase 2 with cmpd 1, a C-2-substituted 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	2009-11-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 31 2 1
Unit cell lengths	165.120, 165.120, 126.478
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	71.499 - 2.760
R-factor	0.22
Rwork	0.218
R-free	0.26580
RMSD bond length	0.008
RMSD bond angle	1.234
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]	126.480
High resolution limit [Å]	2.760
Number of reflections	51701
<I/σ(I)>	18.2
Completeness [%]	100.0
Redundancy	11.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		296	protein: 6.6 mgs/mL, 10mM Tris HCL, pH=8, 0.1 M NaCl, 1mM DTT, 20mM MgCl2 Well: 0.2 M Na Citrate pH 5.5, 14-24 % PEG3350, 20 % ethylene glycol