Chlorine in PDB 6gxd: The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD752MS After Reaction Initiation

The structure of The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD752MS After Reaction Initiation, PDB code: 6gxd was solved by E.C.Schulz, P.Mehrabi, H.Mueller-Werkmeister, F.Tellkamp, W.Stuart, E.Persch, R.De Gasparo, F.Diederich, E.F.Pai, R.J.D.Miller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.72 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.370, 78.540, 83.510, 90.00, 102.76, 90.00
R / Rfree (%)	16.5 / 20.9

The structure of The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD752MS After Reaction Initiation also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD752MS After Reaction Initiation (pdb code 6gxd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD752MS After Reaction Initiation, PDB code: 6gxd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD752MS After Reaction Initiation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD752MS After Reaction Initiation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:34.3 occ:1.00 NH1 A:ARG49 2.7 24.2 1.0 NE2 A:HIS48 2.8 23.7 1.0 N A:ASP195 2.8 21.6 1.0 OE1 A:GLU284 2.8 14.9 1.0 CZ A:ARG49 3.3 38.9 1.0 CG A:GLU284 3.5 11.1 1.0 CD A:GLU284 3.5 12.2 1.0 CB A:ASP195 3.5 15.1 1.0 CA A:PHE194 3.5 17.5 1.0 C A:PHE194 3.6 16.8 1.0 CD2 A:HIS48 3.7 15.0 1.0 CA A:ASP195 3.7 20.2 1.0 CE1 A:HIS48 3.8 17.3 1.0 CB A:ALA198 3.8 15.7 1.0 NH2 A:ARG49 3.9 29.3 1.0 CB A:GLU284 3.9 13.8 1.0 NE A:ARG49 4.0 32.6 1.0 CB A:PHE194 4.1 20.6 1.0 O A:ALA193 4.3 31.2 1.0 CD A:ARG49 4.3 31.8 1.0 O A:ASP195 4.3 17.9 1.0 CD1 A:PHE194 4.4 17.4 1.0 C A:ASP195 4.5 20.8 1.0 OE2 A:GLU284 4.7 16.5 1.0 N A:PHE194 4.7 20.0 1.0 CA A:GLU284 4.7 19.7 1.0 OH A:TYR202 4.7 12.2 1.0 CG A:PHE194 4.8 14.8 1.0 O A:PHE194 4.8 19.3 1.0 CG A:ARG49 4.9 30.9 1.0 ND1 A:HIS48 4.9 22.1 1.0 CG A:HIS48 4.9 18.4 1.0 CG A:ASP195 4.9 22.0 1.0 C A:ALA193 5.0 21.9 1.0

Chlorine binding site 2 out of 2 in the The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD752MS After Reaction Initiation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD752MS After Reaction Initiation within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:33.3 occ:1.00 O B:HOH558 2.6 31.3 1.0 O B:HOH652 2.6 29.5 1.0 O B:HIS229 2.8 16.2 1.0 NH1 B:ARG86 2.8 18.0 1.0 OD2 B:ASP233 3.3 21.9 1.0 C B:HIS229 3.5 15.8 1.0 CB B:ILE232 3.6 18.9 1.0 OD1 B:ASP233 3.6 23.4 1.0 CG B:ASP233 3.6 22.8 1.0 NH1 B:ARG118 3.7 14.9 1.0 CA B:HIS229 3.7 14.9 1.0 CG2 B:ILE232 3.7 22.9 1.0 CZ B:ARG86 3.8 16.3 1.0 CB B:HIS229 3.9 16.6 1.0 O B:HOH615 4.0 32.8 1.0 NH2 B:ARG86 4.0 17.3 1.0 CZ B:ARG118 4.2 16.2 1.0 N B:ASP233 4.2 16.1 1.0 NH2 B:ARG118 4.2 15.4 1.0 CG1 B:ILE232 4.5 26.0 1.0 CA B:ILE232 4.6 18.8 1.0 CG B:HIS229 4.7 16.5 1.0 C B:ILE232 4.7 26.0 1.0 CB B:ASP233 4.8 18.7 1.0 N B:ASP230 4.8 13.2 1.0 OD1 B:ASP122 4.8 16.8 1.0 CA B:ASP233 4.9 17.4 1.0 N B:ILE232 4.9 21.7 1.0 CD2 B:HIS229 5.0 15.2 1.0

E.C.Schulz, P.Mehrabi, H.M.Muller-Werkmeister, F.Tellkamp, A.Jha, W.Stuart, E.Persch, R.De Gasparo, F.Diederich, E.F.Pai, R.J.D.Miller. The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography. Nat. Methods V. 15 901 2018.
ISSN: ESSN 1548-7105
PubMed: 30377366
DOI: 10.1038/S41592-018-0180-2