6XIV

SeMet-Rns, in complex with potential inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979184
Spacegroup name	P 1 21 1
Unit cell lengths	72.510, 49.970, 102.920
Unit cell angles	90.00, 106.11, 90.00

Refinement procedure

Resolution	29.288 - 2.800
R-factor	0.2482
Rwork	0.242
R-free	0.29990
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.926
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AutoSol
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.288	2.900
High resolution limit [Å]	2.800	2.800
Number of reflections	17538	1743
<I/σ(I)>	8.67
Completeness [%]	94.9
Redundancy	13
CC(1/2)	0.995	0.290

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.1 M malic acid pH 7, 6% PEG 3350, 0.01 M Betaine hydrochloride