2XX5

Macrolactone Inhibitor bound to HSP90 N-term

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-04
Detector	ADSC CCD
Spacegroup name	P 43 2 2
Unit cell lengths	74.160, 74.160, 110.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.989 - 2.000
R-factor	0.2262
Rwork	0.225
R-free	0.25760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ah6
RMSD bond length	0.003
RMSD bond angle	0.896
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.000	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.060	0.620
Number of reflections	21824
<I/σ(I)>	16.7	3.1
Completeness [%]	99.6	99.7
Redundancy	7	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		pH 7