7K9U

Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with BUCMD00429

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	2020-01-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978
Spacegroup name	C 1 2 1
Unit cell lengths	145.117, 44.328, 77.444
Unit cell angles	90.00, 103.80, 90.00

Refinement procedure

Resolution	29.450 - 1.920
R-factor	0.2121
Rwork	0.211
R-free	0.23410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cji
RMSD bond length	0.011
RMSD bond angle	1.200
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.460	1.960
High resolution limit [Å]	1.920	1.920
Rmerge	0.062	0.881
Rmeas	0.068	0.959
Rpim	0.027	0.372
Number of reflections	36323	3444
<I/σ(I)>	16.7	2.1
Completeness [%]	99.2	89.6
Redundancy	6.7	6.2
CC(1/2)	0.998	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1M LiCl, HEPES pH 7, 20-25% PEG 6K, 10-20% DMSO