8W8K

Crystal structures of HSP90 and the compound Ganetespid in the "closed" conformation

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	64.275, 88.815, 98.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.410 - 2.250
R-factor	0.1811
Rwork	0.179
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.860
Data scaling software	HKL-3000 (2.3.15)
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	2.280
High resolution limit [Å]	2.240	6.080	2.240
Rmerge	0.106	0.095	0.249
Rmeas	0.111	0.100	0.259
Rpim	0.031	0.030	0.070
Total number of observations	355202
Number of reflections	27563	1527	1365
<I/σ(I)>	10.8
Completeness [%]	99.9	99.9	100
Redundancy	12.9	11.3	13.2
CC(1/2)	0.990	0.988	0.985

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 3355, 200 mM NaF