3RLP

Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine

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]	98
Detector technology	CCD
Collection date	2009-04-30
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.583, 79.305, 118.471
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.830 - 1.700
R-factor	0.197
Rwork	0.196
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.900
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.068	0.287
Number of reflections	89669
<I/σ(I)>	15.1	4.8
Completeness [%]	99.3	99.7
Redundancy	4.2	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.3	286	5% Ethylene glycol, 0.1 M phosphate-citrate, pH 4.3, 20 mM TCEP, 13 C, VAPOR DIFFUSION, HANGING DROP, temperature 286K