2XX2

Macrolactone Inhibitor bound to HSP90 N-term

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-04
Detector	ADSC CCD
Spacegroup name	P 43
Unit cell lengths	104.500, 104.500, 109.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.734 - 1.850
R-factor	0.2069
Rwork	0.206
R-free	0.22940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ah6
RMSD bond length	0.007
RMSD bond angle	1.057
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.520	1.950
High resolution limit [Å]	1.850	1.850
Rmerge	0.070	0.510
Number of reflections	100128
<I/σ(I)>	6.01	1.5
Completeness [%]	99.9	100
Redundancy	3.97	3.96

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		pH 7