2YED

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	2003-03-05
Detector	RIGAKU R-AXIS IV
Spacegroup name	I 2 2 2
Unit cell lengths	65.326, 89.194, 99.888
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.940 - 2.100
R-factor	0.20827
Rwork	0.206
R-free	0.25778
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wi1
RMSD bond length	0.022
RMSD bond angle	1.985
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	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.050	0.320
Number of reflections	16498
<I/σ(I)>	5	3
Completeness [%]	99.7	100
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.5