4NH7

Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	114.980, 88.040, 71.070
Unit cell angles	90.00, 124.53, 90.00

Refinement procedure

Resolution	64.490 - 2.000
R-factor	0.2079
Rwork	0.206
R-free	0.24290
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.015
RMSD bond angle	1.410
Data reduction software	PROCESS
Data scaling software	PROCESS
Phasing software	BUSTER (2.11.5)
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.500	2.004
High resolution limit [Å]	2.000	1.997
Rmerge		0.406
Number of reflections	38743
<I/σ(I)>		3.5
Completeness [%]	97.8	99.2
Redundancy		3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	20-25% PEGMME 2000, 100mM cacodylate pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	20-25% PEGMME 2000, 100mM cacodylate pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K