2WI2

Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-07-10
Detector	RIGAKU R-AXIS IV
Spacegroup name	P 21 21 2
Unit cell lengths	64.271, 88.442, 98.589
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 - 2.090
R-factor	0.23917
Rwork	0.237
R-free	0.28858
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uy6
RMSD bond length	0.022
RMSD bond angle	1.986
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.800
High resolution limit [Å]	2.090	2.090
Rmerge	0.080	0.300
Number of reflections	31480
<I/σ(I)>	6	1.8
Completeness [%]	92.3	58.3
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.5