Chlorine in PDB 7o8i: Nmhr Light State Structure at 1 Us After Photoexcitation Determined By Serial Femtosecond Crystallography (with Extrapolated, Dark and Light Dataset)

The structure of Nmhr Light State Structure at 1 Us After Photoexcitation Determined By Serial Femtosecond Crystallography (with Extrapolated, Dark and Light Dataset), PDB code: 7o8i was solved by S.Mous, G.Gotthard, D.Ehrenberg, S.Sen, D.James, P.Johnson, T.Weinert, K.Nass, A.Furrer, D.Kekilli, P.Ma, S.Bruenle, C.Casadei, I.Martiel, F.Dworkowski, D.Gashi, P.Skopintsev, M.Wranik, G.Knopp, E.Panepucci, V.Panneels, C.Cirelli, D.Ozerov, G.Schertler, M.Wang, C.Milne, J.Standfuss, I.Schapiro, J.Heberle, P.Nogly, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	13.45 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	104.48, 51.18, 78.33, 90, 131.78, 90
R / Rfree (%)	26.9 / 31.8

The binding sites of Chlorine atom in the Nmhr Light State Structure at 1 Us After Photoexcitation Determined By Serial Femtosecond Crystallography (with Extrapolated, Dark and Light Dataset) (pdb code 7o8i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Nmhr Light State Structure at 1 Us After Photoexcitation Determined By Serial Femtosecond Crystallography (with Extrapolated, Dark and Light Dataset), PDB code: 7o8i:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Nmhr Light State Structure at 1 Us After Photoexcitation Determined By Serial Femtosecond Crystallography (with Extrapolated, Dark and Light Dataset)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Nmhr Light State Structure at 1 Us After Photoexcitation Determined By Serial Femtosecond Crystallography (with Extrapolated, Dark and Light Dataset) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:29.4 occ:0.65 ND2 A:ASN98 2.5 31.1 1.0 CG2 A:THR102 2.6 20.2 0.5 O A:HOH440 2.7 29.1 1.0 OG1 A:THR102 3.1 14.5 0.6 CG A:ASN98 3.1 27.4 1.0 CG2 A:THR102 3.2 22.8 0.6 CE A:LYS235 3.5 24.6 0.7 CB A:THR102 3.7 18.3 0.6 CB A:THR102 3.7 18.3 0.5 CB A:ASN98 3.8 23.8 1.0 CE A:LYS235 3.8 25.8 0.3 OD1 A:ASN98 3.8 31.7 1.0 CD1 A:TRP99 3.8 18.6 1.0 NZ A:LYS235 3.9 23.0 0.7 CL A:CL303 3.9 24.2 0.3 OG1 A:THR102 4.0 24.8 0.5 NZ A:LYS235 4.1 23.1 0.3 CA A:ALA61 4.2 18.8 1.0 C A:ASN98 4.2 22.5 1.0 CB A:ALA61 4.2 15.2 1.0 O A:ASN98 4.2 25.7 1.0 O A:HOH452 4.3 41.3 1.0 N A:TRP99 4.3 22.7 1.0 NE1 A:TRP99 4.4 18.0 1.0 CD A:LYS235 4.4 16.7 0.7 N A:ALA61 4.5 16.5 1.0 CD A:LYS235 4.6 18.8 0.3 C15 A:RET301 4.6 23.1 0.7 O A:HOH418 4.6 22.5 1.0 CA A:TRP99 4.6 20.2 1.0 CA A:ASN98 4.6 21.8 1.0 C15 A:RET301 4.8 23.4 0.3 OG A:SER60 4.8 24.7 1.0 CG A:TRP99 5.0 15.9 1.0 C A:SER60 5.0 17.8 1.0 O A:ARG95 5.0 17.9 1.0

Chlorine binding site 2 out of 2 in the Nmhr Light State Structure at 1 Us After Photoexcitation Determined By Serial Femtosecond Crystallography (with Extrapolated, Dark and Light Dataset)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Nmhr Light State Structure at 1 Us After Photoexcitation Determined By Serial Femtosecond Crystallography (with Extrapolated, Dark and Light Dataset) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:24.2 occ:0.35 OG1 A:THR102 2.0 14.5 0.6 OG1 A:THR102 2.5 24.8 0.5 C15 A:RET301 2.5 23.1 0.7 C14 A:RET301 2.5 22.9 0.7 NZ A:LYS235 2.6 23.0 0.7 NZ A:LYS235 3.1 23.1 0.3 C14 A:RET301 3.1 23.2 0.3 CG2 A:THR102 3.1 20.2 0.5 C15 A:RET301 3.1 23.4 0.3 CB A:THR102 3.2 18.3 0.6 CG1 A:ILE103 3.2 18.5 1.0 C13 A:RET301 3.2 18.9 0.7 CB A:THR102 3.3 18.3 0.5 N A:ILE103 3.4 18.6 1.0 C13 A:RET301 3.6 19.5 0.3 CD1 A:TRP99 3.6 18.6 1.0 C A:THR102 3.6 18.2 0.5 C A:THR102 3.7 18.3 0.6 CE A:LYS235 3.8 24.6 0.7 C12 A:RET301 3.9 17.7 0.7 CD1 A:LEU106 3.9 16.8 1.0 CL A:CL302 3.9 29.4 0.7 CA A:ILE103 3.9 18.6 1.0 CA A:THR102 3.9 17.4 0.6 CA A:THR102 4.0 17.4 0.5 CA A:TRP99 4.0 20.2 1.0 C20 A:RET301 4.1 17.7 0.7 C12 A:RET301 4.1 17.5 0.3 O A:THR102 4.2 13.3 0.5 CD1 A:ILE103 4.2 16.6 1.0 CB A:ILE103 4.2 19.1 1.0 CG A:TRP99 4.2 15.9 1.0 CE A:LYS235 4.2 25.8 0.3 O A:THR102 4.3 13.0 0.6 CG2 A:THR102 4.3 22.8 0.6 CB A:TRP99 4.3 17.0 1.0 O A:TRP99 4.3 19.4 1.0 C20 A:RET301 4.4 14.8 0.3 NE1 A:TRP99 4.5 18.0 1.0 N A:THR102 4.5 15.2 0.5 N A:THR102 4.5 14.9 0.6 C A:TRP99 4.7 18.5 1.0 CD A:LYS235 4.8 16.7 0.7 N A:TRP99 4.9 22.7 1.0 C11 A:RET301 5.0 19.9 0.7

S.Mous, G.Gotthard, D.Ehrenberg, S.Sen, T.Weinert, P.J.M.Johnson, D.James, K.Nass, A.Furrer, D.Kekilli, P.Ma, S.Brunle, C.M.Casadei, I.Martiel, F.Dworkowski, D.Gashi, P.Skopintsev, M.Wranik, G.Knopp, E.Panepucci, V.Panneels, C.Cirelli, D.Ozerov, G.F.X.Schertler, M.Wang, C.Milne, J.Standfuss, I.Schapiro, J.Heberle, P.Nogly. Dynamics and Mechanism of A Light-Driven Chloride Pump. Science V. 375 845 2022.
ISSN: ESSN 1095-9203
PubMed: 35113649
DOI: 10.1126/SCIENCE.ABJ6663