4W7T

Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	2004-03-05
Detector	CUSTOM-MADE
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	64.095, 89.983, 97.985
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.170 - 1.800
R-factor	0.173
Rwork	0.171
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	HSP90 N-TERM DOMAIN 9-236
RMSD bond length	0.004
RMSD bond angle	0.920
Phasing software	EPMR
Refinement software	PHENIX ((PHENIX.REFINE: DEV_572))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.052	0.500
Number of reflections	25722
<I/σ(I)>	18.5	1.4
Completeness [%]	96.7	74.4
Redundancy	4.5	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	Protein is used at 12mg/ml crystallant is: 20% (w/v) PEG2K MME, 200 mM magnesium chloride, 100 mM sodium cacodylate Apo crystals are grown with equal volumes of protein to crystallant. Compound is dissolved to 200mM in equal volumes of EtOH:PEG400:DMI, then diluted into crystallant for a working stock of 4mM. 1ul of compound working stock is added to a drop containing Apo Hsp90 crystals. Soak for 3 days.