3VHA

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	2005-12-13
Detector	ADSC QUANTUM 210
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	52.910, 44.140, 53.990
Unit cell angles	90.00, 115.19, 90.00

Refinement procedure

Resolution	27.800 - 1.390
R-factor	0.1886
Rwork	0.187
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.150
Data reduction software	MOSFLM (7.0.7)
Data scaling software	SCALA (3.3.20)
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]	32.452	32.750	1.420
High resolution limit [Å]	1.388	6.210	1.390
Rmerge	0.053	0.040	0.540
Total number of observations		1699	9986
Number of reflections	45378
<I/σ(I)>	13.3
Completeness [%]	99.2	92.26	95.32
Redundancy	3.7	3.37	3.13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	32%(w/v) PEG 3350, 0.3M KCl, 0.1M Na-MES, pH 6.0, vapor diffusion, hanging drop, temperature 277K