2GFD

GRP94 in complex with the novel HSP90 Inhibitor Radamide

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	2005-03-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.99997
Spacegroup name	P 21 21 21
Unit cell lengths	65.490, 84.570, 95.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.500 - 2.300
Rwork	0.211
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yt1
RMSD bond length	0.006
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	2.250
High resolution limit [Å]	2.150	2.150
Number of reflections	29502
<I/σ(I)>	15.8	5.61
Completeness [%]	99.8	100
Redundancy	7.2	7.3

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 conc ~5-10mM , VAPOR DIFFUSION, HANGING DROP, temperature 291K