2WI1

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	2002-06-23
Detector	RIGAKU R-AXIS IV
Spacegroup name	I 2 2 2
Unit cell lengths	64.978, 89.611, 99.714
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.300
R-factor	0.26981
Rwork	0.267
R-free	0.32055
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uy6
RMSD bond length	0.013
RMSD bond angle	1.471
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]	2.300	2.300
Rmerge	0.060	0.310
Number of reflections	12573
<I/σ(I)>	8.6	1.6
Completeness [%]	94.6	80.1
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.5