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

Protein crystallography data

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

Other elements in 6gxd:

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

Chlorine Binding Sites:

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 6gxd

Go back to Chlorine Binding Sites List in 6gxd
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 6gxd

Go back to Chlorine Binding Sites List in 6gxd
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

Reference:

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
Page generated: Sat Dec 12 13:03:04 2020

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