6GQ6

Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96861
Spacegroup name	P 1 21 1
Unit cell lengths	53.256, 42.214, 54.002
Unit cell angles	90.00, 115.98, 90.00

Refinement procedure

Resolution	31.870 - 2.250
R-factor	0.17609
Rwork	0.173
R-free	0.23680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xk2
RMSD bond length	0.011
RMSD bond angle	2.083
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.470	2.370
High resolution limit [Å]	2.250	2.250
Rmerge	0.099	0.424
Rmeas	0.122	0.523
Rpim	0.070	0.302
Number of reflections	10124	1496
<I/σ(I)>	6.9	2.8
Completeness [%]	97.1	98.5
Redundancy	2.8	2.8
CC(1/2)	0.992	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Precipitant: 25 % wt/vol PEG 2000, 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5 Sample: Hsp90a-NTD 20 mg/mL, 10 mM ADP, 500 mM NaCl, 20 mM TRIS, pH 7.5