2YE4

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	2002-02-26
Detector	RIGAKU RAXIS-IV
Spacegroup name	I 2 2 2
Unit cell lengths	64.922, 88.427, 98.936
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.940 - 2.300
R-factor	0.21883
Rwork	0.215
R-free	0.28781
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wi1
RMSD bond length	0.018
RMSD bond angle	1.725
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	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.050	0.370
Number of reflections	12032
<I/σ(I)>	10
Completeness [%]	97.3	99.9
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.5