6DB2

X-ray crystal structure of VioC bound to vanadyl ion, L-homoarginine, and succinate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	81.025, 66.637, 63.224
Unit cell angles	90.00, 109.47, 90.00

Refinement procedure

Resolution	59.610 - 1.700
R-factor	0.1765
Rwork	0.175
R-free	0.19950
RMSD bond length	0.006
RMSD bond angle	1.189
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.610	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.045	0.018	0.532
Rmeas	0.053	0.021	0.626
Rpim	0.027	0.011	0.326
Total number of observations	130367
Number of reflections	34737	1793	1757
<I/σ(I)>	10.4
Completeness [%]	99.8	99.2	100
Redundancy	3.8	3.7	3.6
CC(1/2)		0.999	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.5	293	2-oxoglutarate, Tris-HCl