6CEO

Structure of Hsp90 NTD with a GRP94-selective resorcinylic inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03334
Spacegroup name	I 2 2 2
Unit cell lengths	65.440, 88.930, 99.933
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.515 - 1.896
R-factor	0.1866
Rwork	0.184
R-free	0.21090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.844
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.12rc0_2784: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.930
High resolution limit [Å]	1.896	1.896
Rmerge	0.050	0.422
Number of reflections	23393	1193
<I/σ(I)>	26.5	2.2
Completeness [%]	99.3	99
Redundancy	3.08

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	PEG 2000 MME, MgCl2