8W4V

Crystal structure of human HSP90 in complex with compound 4

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	2023-06-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	I 2 2 2
Unit cell lengths	65.411, 88.599, 99.651
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.300 - 1.810
R-factor	0.1689
Rwork	0.168
R-free	0.19490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.962
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	1.840
High resolution limit [Å]	1.810	4.910	1.810
Rmerge	0.065	0.042	0.233
Rmeas	0.068	0.044	0.242
Rpim	0.019	0.014	0.065
Total number of observations	351526
Number of reflections	26752	1449	1276
<I/σ(I)>	9.4
Completeness [%]	100.0	99.9	100
Redundancy	13.1	11.7	13.6
CC(1/2)	0.992	0.994	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	277	100 mM HEPES, pH 7.2, 200 mM MgCl2, 20% PEG 2000 MME