2YE9

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	2002-11-06
Detector	RIGAKU R-AXIS IV
Spacegroup name	I 2 2 2
Unit cell lengths	66.245, 89.568, 100.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.420 - 2.200
R-factor	0.22748
Rwork	0.221
R-free	0.28919
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wi1
RMSD bond length	0.020
RMSD bond angle	1.890
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]	67.420	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.050	0.440
Number of reflections	13358
<I/σ(I)>	5
Completeness [%]	95.4	96.6
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.5