2YEI

HSP90 inhibitors and drugs from fragment and virtual screening

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-05-12
Detector	RIGAKU R-AXIS IV
Spacegroup name	I 2 2 2
Unit cell lengths	66.801, 90.319, 98.229
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.940 - 2.200
R-factor	0.25854
Rwork	0.252
R-free	0.38953
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wi1
RMSD bond length	0.016
RMSD bond angle	1.825
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.940	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.060	0.400
Number of reflections	12939
<I/σ(I)>	4.3
Completeness [%]	88.1	91.2
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.5