7SLV

Vanin-1 complexed with Compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	173
Detector technology	PIXEL
Collection date	2015-04-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	I 2 2 2
Unit cell lengths	64.656, 111.511, 147.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.930 - 2.130
R-factor	0.1828
Rwork	0.181
R-free	0.22340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.240
Data reduction software	XDS
Data scaling software	Aimless (0.3.5)
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.930	2.460
High resolution limit [Å]	2.130	2.130
Rmerge	0.058	0.549
Rmeas	0.063	0.595
Rpim	0.025	0.229
Total number of observations	196509	69779
Number of reflections	30212	10441
<I/σ(I)>	18.9	3.6
Completeness [%]	99.9	99.9
Redundancy	6.5	6.7
CC(1/2)	0.999	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	100 mM MES pH 6.1-6.7, 22-33% PEG-MME-2000, 10 mM TCEP