3VHD

Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor, CH5164840

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2007-02-27
Detector	ADSC QUANTUM 210
Wavelength(s)	1.000
Spacegroup name	P 1
Unit cell lengths	40.995, 53.061, 54.178
Unit cell angles	114.60, 91.12, 90.17

Refinement procedure

Resolution	40.980 - 1.520
R-factor	0.1656
Rwork	0.164
R-free	0.19640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	MOSFLM (6.2.6)
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP (9.4.09)
Refinement software	BUSTER-TNT (2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.129	45.129	1.560
High resolution limit [Å]	1.520	6.800	1.520
Rmerge	0.071	0.051	0.349
Rmeas		0.067	0.531
Rpim		0.047	0.376
Total number of observations		1257	5796
Number of reflections	59489
<I/σ(I)>	9	19.8	2
Completeness [%]	93.2	96.3	63.5
Redundancy	2	1.8	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	31%(w/v) PEG 5000 MME, 0.2M MgCl2, 5%(v/v) Glycerol, 0.1M Na-MES, pH 6.5, vapor diffusion, hanging drop, temperature 277K