A new complex [$Ni(phen)(C_9H_8Br_2NO_3)_2{cdot}2CH_3OH{cdot}2H_2O$] [phen: 1,10-phenanthroline $C_9H_8Br_2NO_3$: 3,5-dibromo-L-tyrosine] was synthesized and characterized by IR, elemental analysis and single crystal X-ray diffraction. X-ray crystallography shows that Ni(II) ion is six-coordinated. The Ni(II) ion coordinates with four nitrogen atoms and two oxygen atoms from three ligands, forming a mononuclear Ni(II) complex. The crystal crystallizes in the Orthorhombic system, space group $P2_12_12$ with a = 12.9546 ${AA}$, b = 14.9822 ${AA}$, c = 9.9705 ${AA}$, V = 1935.2 ${AA}$, Z = 1, F(000) = 1008, S = 0.969, ${ ho}_{calcd}=1.742g{cdot}cm^{-3}$, ${mu}=4.688mm^{-1}$, $R_1$ = 0.0529 and $wR_2$ = 0.0738 for 3424 observed reflections (I > $2{sigma}(I)$). Theoretical study of the title complex was carried out by density functional theory (DFT) method and the B3LYP method employing the $6-3l+G^*$ basis set. The energy gap between HOMO and LUMO indicates that this complex is prone to interact with DNA. CCDC: 908041.