6R4M

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97242
Spacegroup name	P 61
Unit cell lengths	205.320, 205.320, 39.080
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.453 - 2.800
R-factor	0.2376
Rwork	0.236
R-free	0.26180
Structure solution method	SIRAS
RMSD bond length	0.007
RMSD bond angle	1.249
Data reduction software	XDS (20180126)
Data scaling software	XSCALE (20180808)
Phasing software	MLPHARE
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.453	44.453	2.900
High resolution limit [Å]	2.800	20.000	2.800
Rmerge	0.081	0.027	1.415
Rmeas	0.095	0.031	1.694
Total number of observations	88986
Number of reflections	23790	76	2308
<I/σ(I)>	9.15	23.51	0.73
Completeness [%]	99.5	89.4	99.4
Redundancy	3.74	3	3.233
CC(1/2)	0.998	0.999	0.372

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.1	292	Ammoniumcitrate dibasic, PEG 3350