6GPF

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976220
Spacegroup name	P 1 21 1
Unit cell lengths	53.806, 42.199, 54.512
Unit cell angles	90.00, 116.50, 90.00

Refinement procedure

Resolution	48.780 - 1.550
R-factor	0.17689
Rwork	0.175
R-free	0.21439
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xk2
RMSD bond length	0.017
RMSD bond angle	2.317
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]	48.780	1.630
High resolution limit [Å]	1.550	1.550
Rmerge	0.061	0.352
Rmeas	0.071	0.415
Rpim	0.036	0.216
Number of reflections	31956	4630
<I/σ(I)>	12	2.8
Completeness [%]	99.8	99.7
Redundancy	3.7	3.5
CC(1/2)	0.997	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Precipitant: 25 % wt/vol PEG 2000,2 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5 Sample: Hsp90a-NTD K112A 20 mg/mL, 10 mM AMPPNP, 500 mM NaCl, 20 mM TRIS, pH 7.5