6HHR

Hsp90 in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Collection date	2004-09-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00000
Spacegroup name	I 2 2 2
Unit cell lengths	65.830, 89.410, 99.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.660 - 2.000
R-factor	0.184
Rwork	0.183
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.080
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.060	0.725
Rmeas	0.072	0.912
Rpim	0.040	0.543
Number of reflections	19998	895
<I/σ(I)>	10.2
Completeness [%]	98.9	90.6
Redundancy	2.9	2.2
CC(1/2)		0.442

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	Sodium cacodylate, pH 6.5 30% PEG8000 0.2 M ammonium sulfate