9F41

Crystal structure of the NTD domain from S. cerevisia Niemann-Pick type C protein NCR1 with cholesterol bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976254
Spacegroup name	P 21 2 21
Unit cell lengths	92.030, 109.780, 151.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.140 - 2.640
R-factor	0.2271
Rwork	0.226
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.618
Data reduction software	XDS (app v3.19)
Data scaling software	XDS (app v3.19)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.140	2.800
High resolution limit [Å]	2.640	2.640
Rmerge	0.124	1.958
Rmeas	0.132	2.082
Number of reflections	45563	7073
<I/σ(I)>	11.39
Completeness [%]	99.5
Redundancy	8.6
CC(1/2)	0.999	0.536

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	0.05 M ZnSO4, 42% peg 200, 0.1 M Mes pH 6 and 3% v/v 2-Methyl-2,4-pentanediol (MPD)