3HHU

Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid ethyl ester {ZK 2819}

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	101.400002
Detector technology	CCD
Collection date	2006-04-05
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	65.019, 90.036, 100.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.890 - 1.590
R-factor	0.204
Rwork	0.203
R-free	0.22500
Structure solution method	OTHER
RMSD bond length	0.005
RMSD bond angle	0.800
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.690
High resolution limit [Å]	1.590	1.590
Number of reflections	79136
<I/σ(I)>	9.79	1.69
Completeness [%]	99.4	99.9
Redundancy	3.49	3.58

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	278	0.2 M MgCl, 30% PEG4000,0.1M Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K