5U74

Structure of human Niemann-Pick C1 protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.98
Spacegroup name	C 2 2 21
Unit cell lengths	174.870, 222.115, 107.851
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.919 - 3.335
R-factor	0.2489
Rwork	0.246
R-free	0.29880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5I31
RMSD bond length	0.005
RMSD bond angle	1.982
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.919	3.420
High resolution limit [Å]	3.335	3.335
Rmerge	0.147
Number of reflections	30194
<I/σ(I)>	8.9
Completeness [%]	97.7
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5.5	293	0.1 M sodium acetate pH 5.5, 0.1 M NaCl, 10% (vol/vol) PEG4000, 6% (vol/vol) Jeffamine M-600 pH 7.0, and 6% (vol/vol) PEG P400