6R4N

Crystal structure of S. cerevisia Niemann-Pick type C protein NPC2 with ergosterol bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96864
Spacegroup name	P 61
Unit cell lengths	215.390, 215.390, 129.810
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.751 - 2.900
R-factor	0.2266
Rwork	0.226
R-free	0.25670
Structure solution method	SIRAS
RMSD bond length	0.011
RMSD bond angle	1.423
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MLPHARE
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.751	47.751	3.000
High resolution limit [Å]	2.900	20.000	2.900
Rmerge	0.326	0.045	3.102
Rmeas	0.341	0.048	3.246
Number of reflections	75858	235	7280
<I/σ(I)>	8.08	38.51	0.85
Completeness [%]	100.0	92.5	99.9
Redundancy	11.6	9.77	11.564
CC(1/2)	0.993	0.999	0.279

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	292	Lithium Sulfate Monohydrate, Sodium Acetate Trihydrate, PEG 200