4O09

Identification of novel HSP90 / isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington s disease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.8000
Spacegroup name	I 2 2 2
Unit cell lengths	69.040, 89.830, 97.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.280 - 1.960
R-factor	0.2028
Rwork	0.202
R-free	0.22810
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.390
Data reduction software	PROCESS
Data scaling software	PROCESS
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.210	1.968
High resolution limit [Å]	1.960	1.961
Number of reflections	21969
Completeness [%]	98.9	99.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	20-25%PEGMME2K, 100mM cacodylate 6.5, 200mM magnesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 277K