6GQS

Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with AMPCP

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)	0.97622
Spacegroup name	P 1 21 1
Unit cell lengths	53.791, 42.173, 54.572
Unit cell angles	90.00, 116.61, 90.00

Refinement procedure

Resolution	48.790 - 1.430
R-factor	0.16358
Rwork	0.162
R-free	0.18613
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xk2
RMSD bond length	0.011
RMSD bond angle	1.849
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]	48.790	1.510
High resolution limit [Å]	1.430	1.430
Rmerge	0.064	0.360
Rmeas	0.075	0.419
Rpim	0.038	0.212
Number of reflections	40642	5906
<I/σ(I)>	11.4	3.3
Completeness [%]	99.9	99.9
Redundancy	3.8	3.7
CC(1/2)	0.995	0.855

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 K112R 20 mg/mL, 10 mM AMPCP, 500 mM NaCl, 20 mM TRIS, pH 7.5