Mespeus

[…] 125.350 ± 3.000°. The Zn–Cys distance and angle targets were already present in the REFMAC dictionary (Vagin et al., 2004). The Zn–His distance targets were obtained from tetrahedral complexes in the MESPEUS database (Hsin et al., 2008) solved at 1.6 Å resolution or better and were added to the REFMAC refinement dictionary. The associated Zn—Nδ—Cγ, Zn—Nδ—C∊, Zn—N∊—Cδ and Zn—N∊—C∊ angle targets wer […]

[…] he scope of MetLigDB is significantly different from MetalPDB, which provides a metal-centered overview of all metal-binding biological macromolecules. The public database most similar to MetalPDB is MESPEUS []. MESPEUS focuses on the first coordination sphere of metal sites in metalloproteins of known 3D structure. MESPEUS also describes crystallographic features described extensively, and it per […]

[…] isfactory refinement of Ca2+ in the Ca2+(H2O)6 complex. The difference map always contained a greater than 5σ negative peak suggesting that Ca2+ was too electron dense for this position. Besides, the MESPEUS_10 database value for a Ca2+–H2O bond is 2.46 ± 0.22 Å [], whereas the site’s metal-water distances were found to be 2.16 ± 0.06 Å (see above). On the other hand, the MESPEUS_10 database value […]