2YE2

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	2002-06-18
Detector	RIGAKU R-AXIS IV
Spacegroup name	I 2 2 2
Unit cell lengths	65.505, 89.611, 100.397
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.420 - 1.900
R-factor	0.17744
Rwork	0.175
R-free	0.22086
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wi1
RMSD bond length	0.029
RMSD bond angle	2.253
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	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.030	0.120
Number of reflections	21738
<I/σ(I)>		8
Completeness [%]	1.0	78.9
Redundancy	4	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.5