9MT3

Candida albicans Hsp90 nucleotide binding domain in complex with XL888

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-08-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	81.337, 108.946, 50.735
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.590 - 2.020
R-factor	0.1931
Rwork	0.188
R-free	0.24430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.118
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.590	2.090
High resolution limit [Å]	2.020	2.020
Rmerge	0.111	0.604
Number of reflections	15170	1347
<I/σ(I)>	9.8	2.57
Completeness [%]	100.0	100
Redundancy	6.6
CC(1/2)	0.998	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.05M CaCl2, 0.1M Bis-Tris (pH6.5) and 30% v/v PEG 550 MME