Fluorine in PDB 6gxt: The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD2052MS After Reaction Initiation

Enzymatic activity of The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD2052MS After Reaction Initiation

All present enzymatic activity of The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD2052MS After Reaction Initiation:
3.8.1.3;

Protein crystallography data

The structure of The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD2052MS After Reaction Initiation, PDB code: 6gxt 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) 57.20 / 1.95
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.760, 79.540, 84.460, 90.00, 102.94, 90.00
R / Rfree (%) 18.2 / 22.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD2052MS After Reaction Initiation (pdb code 6gxt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD2052MS After Reaction Initiation, PDB code: 6gxt:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6gxt

Go back to Fluorine Binding Sites List in 6gxt
Fluorine binding site 1 out of 2 in the The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD2052MS After Reaction Initiation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD2052MS After Reaction Initiation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:24.4
occ:0.56
 F A:FAH401 0.0 24.4 0.6
CH3 A:FAH401 1.4 26.2 0.6
CH3 A:FAH401 1.7 26.9 0.4
OXT A:FAH401 2.4 29.7 0.4
C A:FAH401 2.4 23.2 0.4
C A:FAH401 2.4 23.0 0.6
OXT A:FAH401 2.7 30.1 0.6
OH A:TYR141 3.1 29.1 1.0
F A:FAH401 3.1 21.6 0.4
NH1 A:ARG114 3.3 22.0 1.0
O A:ASP134 3.4 20.4 1.0
O A:FAH401 3.6 29.8 0.6
O A:FAH401 3.6 29.8 0.4
CG2 A:ILE135 3.7 20.7 1.0
CE2 A:TYR141 3.7 29.3 1.0
CE1 A:HIS280 3.7 26.8 1.0
CZ A:TYR141 3.8 26.6 1.0
OD2 A:ASP110 3.9 19.7 1.0
CG2 A:ILE253 4.3 24.9 1.0
CA A:ILE135 4.3 20.6 1.0
CB A:ILE135 4.3 17.9 1.0
CB A:ILE253 4.3 27.1 1.0
CZ A:ARG114 4.4 22.5 1.0
CD1 A:ILE253 4.4 30.6 1.0
C A:ASP134 4.5 19.7 1.0
ND1 A:HIS280 4.5 23.0 1.0
NE2 A:HIS280 4.5 24.1 1.0
NE A:ARG114 4.6 18.4 1.0
CA A:ASP110 4.7 18.3 1.0
CG A:ASP110 4.7 15.3 1.0
N A:ILE135 4.9 16.8 1.0
CD2 A:TYR141 4.9 24.7 1.0
CZ2 A:TRP156 4.9 22.2 1.0
CG1 A:ILE253 5.0 26.8 1.0

Fluorine binding site 2 out of 2 in 6gxt

Go back to Fluorine Binding Sites List in 6gxt
Fluorine binding site 2 out of 2 in the The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD2052MS After Reaction Initiation


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Hit-and-Return System Enables Efficient Time-Resolved Serial Synchrotron Crystallography: FACD2052MS After Reaction Initiation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:21.6
occ:0.44
 F A:FAH401 0.0 21.6 0.4
CH3 A:FAH401 1.6 26.9 0.4
CH3 A:FAH401 2.0 26.2 0.6
C A:FAH401 2.6 23.2 0.4
O A:FAH401 2.8 29.8 0.6
C A:FAH401 2.8 23.0 0.6
O A:FAH401 2.8 29.8 0.4
NE1 A:TRP156 3.0 20.4 1.0
F A:FAH401 3.1 24.4 0.6
NE2 A:HIS155 3.6 24.6 1.0
OD2 A:ASP110 3.7 19.7 1.0
OXT A:FAH401 3.7 29.7 0.4
CD1 A:ILE253 3.8 30.6 1.0
CE2 A:TRP156 3.9 23.0 1.0
OXT A:FAH401 4.0 30.1 0.6
CD1 A:TRP156 4.1 20.9 1.0
CZ2 A:TRP156 4.1 22.2 1.0
OH A:TYR219 4.2 27.0 1.0
CE1 A:HIS155 4.3 24.2 1.0
CE2 A:TYR141 4.5 29.3 1.0
CG A:ASP110 4.7 15.3 1.0
CG2 A:ILE253 4.7 24.9 1.0
CD2 A:HIS155 4.7 21.9 1.0
NH1 A:ARG111 4.9 20.5 1.0
NH1 A:ARG114 4.9 22.0 1.0
CH2 A:TRP185 5.0 24.4 0.7

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: Sun Dec 13 12:51:48 2020

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