3VHC

Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor

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	2006-05-23
Detector	ADSC QUANTUM 210
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	52.795, 44.004, 53.897
Unit cell angles	90.00, 114.35, 90.00

Refinement procedure

Resolution	14.210 - 1.410
R-factor	0.1915
Rwork	0.190
R-free	0.21990
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 (8.2.01)
Refinement software	BUSTER-TNT (2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.460
High resolution limit [Å]	1.410	3.040	1.410
Rmerge	0.045	0.033	0.288
Number of reflections	42294
<I/σ(I)>	14.3
Completeness [%]	96.9	96.6	90.7
Redundancy	3.7	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	33%(w/v) PEG 2000 MME, 0.1M MgCl2, 0.1M Tris-Cl, pH 8.5, vapor diffusion, hanging drop, temperature 277K