2WI4

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	2002-11-01
Detector	RIGAKU RAXIS IV
Spacegroup name	I 2 2 2
Unit cell lengths	67.472, 90.063, 99.167
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.420 - 2.400
R-factor	0.23438
Rwork	0.232
R-free	0.28514
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uy6
RMSD bond length	0.018
RMSD bond angle	1.927
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	3.100
High resolution limit [Å]	2.400	2.400
Rmerge	0.060	0.340
Number of reflections	12244
<I/σ(I)>	9.3	1.7
Completeness [%]	93.2	92.6
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.5