2YE6

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	2002-07-14
Detector	RIGAKU RAXIS IV
Spacegroup name	I 2 2 2
Unit cell lengths	65.259, 88.343, 100.211
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.940 - 2.560
R-factor	0.21819
Rwork	0.215
R-free	0.29033
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wi1
RMSD bond length	0.015
RMSD bond angle	1.557
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	2.650
High resolution limit [Å]	2.560	2.560
Rmerge	0.110	0.320
Number of reflections	8697
<I/σ(I)>	5.4	2
Completeness [%]	94.6	80.2
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.5