2YEB

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	2005-04-04
Detector	RIGAKU R-AXIS IV
Spacegroup name	I 2 2 2
Unit cell lengths	66.280, 89.262, 100.551
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.420 - 2.400
R-factor	0.22739
Rwork	0.223
R-free	0.31094
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wi1
RMSD bond length	0.018
RMSD bond angle	1.698
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	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.130	0.390
Number of reflections	11341
<I/σ(I)>	6.4	1.8
Completeness [%]	99.2	98.9
Redundancy	3.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.5