6GR3

Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R 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)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	52.863, 41.722, 53.650
Unit cell angles	90.00, 115.88, 90.00

Refinement procedure

Resolution	47.610 - 1.880
R-factor	0.16674
Rwork	0.164
R-free	0.21406
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xk2
RMSD bond length	0.012
RMSD bond angle	1.950
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]	48.270	1.970
High resolution limit [Å]	1.870	1.870
Rmerge	0.051	0.323
Rmeas	0.063	0.402
Rpim	0.036	0.236
Number of reflections	16697	2460
<I/σ(I)>	12.7	3.2
Completeness [%]	95.9	97.3
Redundancy	2.5	2.4
CC(1/2)	0.998	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		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 AMPPNP, 500 mM NaCl, 20 mM TRIS, pH 7.5