3B27

Hsp90 alpha N-terminal domain in complex with an inhibitor Ro4919127

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2004-03-18
Detector	ADSC QUANTUM 210
Wavelength(s)	0.978
Spacegroup name	P 1 21 1
Unit cell lengths	52.524, 43.996, 53.804
Unit cell angles	90.00, 113.90, 90.00

Refinement procedure

Resolution	27.740 - 1.500
R-factor	0.1857
Rwork	0.184
R-free	0.20840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.140
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.042	0.033	0.222
Rmeas	0.042
Number of reflections	34348
<I/σ(I)>	19.4
Completeness [%]	94.6	94.9	68.7
Redundancy	4.1	4.1	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	21%(w/v) PEG3350, 0.3M MgCl2, 0.1M Tris-Cl, pH 8.0, vapor diffusion, hanging drop, temperature 277K