2YE8

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	2003-05-16
Detector	RIGAKU R-AXIS IV
Spacegroup name	I 2 2 2
Unit cell lengths	66.843, 90.908, 99.395
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.420 - 2.300
R-factor	0.21592
Rwork	0.212
R-free	0.28338
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wi1
RMSD bond length	0.020
RMSD bond angle	1.903
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	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.110	0.270
Number of reflections	12866
<I/σ(I)>	10	2
Completeness [%]	98.0	99.8
Redundancy	2.5	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.5