6GPP

Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-12
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.07227
Spacegroup name	P 1 21 1
Unit cell lengths	53.948, 42.135, 54.579
Unit cell angles	90.00, 116.49, 90.00

Refinement procedure

Resolution	46.180 - 1.510
R-factor	0.1687
Rwork	0.167
R-free	0.20015
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xk2
RMSD bond length	0.013
RMSD bond angle	2.150
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]	48.290	1.590
High resolution limit [Å]	1.510	1.510
Rmerge	0.049	0.380
Rmeas	0.057	0.445
Rpim	0.029	0.228
Number of reflections	32997	4107
<I/σ(I)>	13.6	2.7
Completeness [%]	95.4	81.9
Redundancy	3.8	3.6
CC(1/2)	0.998	0.866

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 K112A 20 mg/mL, 10 mM ADP, 500 mM NaCl, 20 mM TRIS, pH 7.5