8KI4

Crystal structure of human HSP90 in intermediate state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 2
Unit cell lengths	64.568, 88.507, 98.722
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.210 - 1.550
R-factor	0.1865
Rwork	0.185
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.888
Data scaling software	HKL-3000
Phasing software	PHASER (1.20.1-4487)
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.580
High resolution limit [Å]	1.550	4.210	1.550
Rmerge	0.122	0.078	1.030
Rmeas	0.127	0.082	1.085
Rpim	0.036	0.024	0.339
Total number of observations	1055773
Number of reflections	83031	4448	4101
<I/σ(I)>	7.6
Completeness [%]	100.0	100	100
Redundancy	12.7	12	9.9
CC(1/2)	0.991	0.990	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	100 mM Bis-Tris, pH 8.5, 20% PEG 3350, 200 mM NaF