7SLX

Vanin-1 complexed with Compound 11

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	2015-01-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	I 2 2 2
Unit cell lengths	64.550, 111.830, 147.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.630 - 2.350
R-factor	0.1761
Rwork	0.174
R-free	0.21720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.280
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.140	2.620
High resolution limit [Å]	2.350	2.350
Rmerge	0.048	0.518
Rmeas	0.052	0.566
Rpim	0.021	0.224
Total number of observations	138910	39698
Number of reflections	22429	6246
<I/σ(I)>	22.8	3.4
Completeness [%]	98.5	97.8
Redundancy	6.2	6.4
CC(1/2)	0.999	0.921

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