21FE

Neutron crystal structure of the ADP bound form of the human Hsp90 N-terminal domain

Experimental procedure

Experimental method	LAUE
Source type	SPALLATION SOURCE
Source details	J-PARC MLF BEAMLINE BL-03
Synchrotron site	JPARC MLF
Beamline	BL-03
Temperature [K]	298
Detector technology	DIFFRACTOMETER
Collection date	2024-05-14
Detector	iBIX
Wavelength(s)	2.28-6.19
Spacegroup name	P 1 21 1
Unit cell lengths	54.120, 42.450, 54.910
Unit cell angles	90.00, 116.60, 90.00

Refinement procedure

Resolution	21.230 - 2.100
R-factor	0.1873
Rwork	0.185
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.185

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.230	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.144	0.577
Rpim	0.078	0.392
Number of reflections	12610	1684
<I/σ(I)>	7.4	1.5
Completeness [%]	95.9	89.4
Redundancy	4	2.6
CC(1/2)	0.991	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	283	20% (w/v) PEG 4000, 0.1M HEPES-NaOH pH 7.5, 0.2M MgCl2, 20mM EDTA-Na