8AGJ

Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with JMC31

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-13
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	73.025, 73.025, 209.292
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.950 - 2.320
R-factor	0.2252
Rwork	0.222
R-free	0.28420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gq6
RMSD bond length	0.009
RMSD bond angle	1.632
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	209.290	2.450
High resolution limit [Å]	2.320	2.320
Rmerge	0.163	1.306
Rmeas	0.170	0.047
Rpim	0.047
Number of reflections	25323	3654
<I/σ(I)>	8.5	2.5
Completeness [%]	99.1	100
Redundancy	13.2
CC(1/2)	0.996	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	281	25% wt/vol PEG-2000, 200 mM magnesium chloride and 100 mM sodium cacodylate, pH 6.5