4O0B

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	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9774
Spacegroup name	I 2 2 2
Unit cell lengths	69.400, 89.230, 97.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.620 - 1.930
R-factor	0.2057
Rwork	0.205
R-free	0.21790
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.400
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]	44.620	1.930
High resolution limit [Å]	1.930	1.929
Number of reflections	22236
Completeness [%]	96.0	98.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	20-25%PEGMME2K, 100mM cacodylate pH 6.5, 200mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K