2FYP

GRP94 in complex with the novel HSP90 Inhibitor Radester amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2005-06-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	65.610, 84.740, 95.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.870 - 1.950
Rwork	0.230
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yt1
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.050
High resolution limit [Å]	1.950	1.950
Number of reflections	38680
<I/σ(I)>	17.5	4.27
Completeness [%]	98.3	90
Redundancy	5.7	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	100 mM Tris pH 8.0, 25-30% PEG MME 550, 10-50 mM MgCl2, .5-1uL ligand (in DMSO) per 50 protein for final concentration ~5-10mM , VAPOR DIFFUSION, HANGING DROP, temperature 291K