9F40

Crystal structure of the NTD domain from S. cerevisia Niemann-Pick type C protein NCR1 with ergosterol 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	2020-12-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9686
Spacegroup name	P 21 2 21
Unit cell lengths	92.760, 109.580, 151.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.050 - 2.440
R-factor	0.2159
Rwork	0.214
R-free	0.25720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.660
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.180	2.590
High resolution limit [Å]	2.440	2.440
Rmerge	0.087	1.514
Rmeas	0.094	1.628
Number of reflections	58262	9257
<I/σ(I)>	12.19
Completeness [%]	99.9
Redundancy	7.47
CC(1/2)	0.999	0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	50mM ZnSO4, 42% PEG 200, 4% v/v acetonitrile and 100mM MES pH 6