High-resolution neutron and X-ray diffraction room-temperature studies of an H-FABP–oleic acid complex: study of the internal water cluster and ligand binding by a transferred multipolar electron-density distribution

Howard, E.I.; Guillot, B.; Blakeley, M.P.; Haertlein, M.; Moulin, M.; Mitschler, A.; Cousido-Siah, A.; Fadel, F.; Valsecchi, W.M.; Tomizaki, T.; Petrova, T.; Claudot, J.; Podjarny, A.

doi:10.1107/S2052252515024161

Figure 3
Cluster water molecules inside the cavity, with electron and nuclear scattering density maps. Cyan: 2F_o − F_c neutron map contoured at 1.7 r.m.s.; magenta: 2F_o − F_c electron density map contoured at 2.0 r.m.s.. Tetrahedral water molecules with single occupancy and a close to tetrahedral conformation are indicated in green. O atoms in other water molecules are indicated in red. Dashed lines indicate hydrogen bonds (distances are given in Å)

IUCrJ

Volume 3| Part 2| March 2016| Pages 115-126

ISSN: 2052-2525

doi:10.1107/S2052252515024161

BIOLOGY | MEDICINE

Open

access

Follow IUCrJ

Search IUCr Journals		doi		Advanced search
Author		volume	page