6R4L

Crystal structure of S. cerevisia Niemann-Pick type C protein NCR1

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	2018-04-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97950
Spacegroup name	C 1 2 1
Unit cell lengths	148.670, 90.060, 161.680
Unit cell angles	90.00, 110.31, 90.00

Refinement procedure

Resolution	49.124 - 3.500
R-factor	0.2675
Rwork	0.266
R-free	0.30120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5u73 3gkh
RMSD bond length	0.010
RMSD bond angle	1.109
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.124	49.124	3.400
High resolution limit [Å]	3.300	20.000	3.300
Rmerge	0.066	0.011	2.147
Rmeas	0.089	0.016	2.892
Number of reflections	28581	108	2449
<I/σ(I)>	7.05	50.39	0.44
Completeness [%]	93.9	68.8	95.7
Redundancy	1.802	1.787	1.814
CC(1/2)	0.999	1.000	0.172

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6.1	291	MES, Ammonium Chloride, Manganese Chloride, PEP 426