Chlorine in PDB 7a43: Fluoroacetate Dehalogenase Measured By Serial Femtosecond Crystallography

All present enzymatic activity of Fluoroacetate Dehalogenase Measured By Serial Femtosecond Crystallography:
3.8.1.3;

The structure of Fluoroacetate Dehalogenase Measured By Serial Femtosecond Crystallography, PDB code: 7a43 was solved by P.Mehrabi, E.C.Schulz, R.Buecker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.08 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.9, 79.9, 84.8, 90, 103.4, 90
R / Rfree (%)	16.3 / 20

The binding sites of Chlorine atom in the Fluoroacetate Dehalogenase Measured By Serial Femtosecond Crystallography (pdb code 7a43). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Fluoroacetate Dehalogenase Measured By Serial Femtosecond Crystallography, PDB code: 7a43:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fluoroacetate Dehalogenase Measured By Serial Femtosecond Crystallography


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fluoroacetate Dehalogenase Measured By Serial Femtosecond Crystallography within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:26.9 occ:1.00 O A:HOH513 2.5 21.4 1.0 O A:HOH642 2.9 11.6 1.0 NE A:ARG114 2.9 6.6 1.0 OD1 A:ASP110 3.2 10.4 1.0 NH1 A:ARG114 3.3 6.7 1.0 CG A:ASP110 3.4 6.5 1.0 CZ A:ARG114 3.5 9.7 1.0 O A:HOH620 3.6 17.2 1.0 OD2 A:ASP110 3.6 7.6 1.0 C A:ASP110 3.6 6.9 1.0 CA A:ASP110 3.7 6.2 1.0 NH1 A:ARG111 3.8 8.7 1.0 N A:ARG111 3.9 5.0 1.0 CD A:ARG114 4.0 7.3 1.0 CD A:ARG111 4.0 8.5 1.0 CZ2 A:TRP156 4.1 11.2 1.0 O A:ASP110 4.1 6.0 1.0 CB A:ASP110 4.1 6.8 1.0 CG2 A:ILE135 4.2 7.2 1.0 O A:HOH528 4.4 31.9 1.0 CA A:ARG111 4.6 7.0 1.0 CG A:ARG114 4.6 6.0 1.0 CZ A:ARG111 4.7 9.4 1.0 NE1 A:TRP156 4.8 6.6 1.0 NE A:ARG111 4.8 5.5 1.0 CE2 A:TRP156 4.8 9.8 1.0 NH2 A:ARG114 4.9 6.1 1.0 N A:ASP110 5.0 6.0 1.0

Chlorine binding site 2 out of 2 in the Fluoroacetate Dehalogenase Measured By Serial Femtosecond Crystallography


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fluoroacetate Dehalogenase Measured By Serial Femtosecond Crystallography within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:29.4 occ:1.00 O B:HOH501 2.7 30.5 1.0 NE B:ARG114 2.8 11.4 1.0 NH1 B:ARG114 3.2 9.9 1.0 OD2 B:ASP110 3.3 11.3 1.0 O B:HOH536 3.4 24.3 1.0 CG B:ASP110 3.5 8.8 1.0 O B:HOH604 3.5 25.8 1.0 CZ B:ARG114 3.5 8.4 1.0 OD1 B:ASP110 3.6 8.0 1.0 C B:ASP110 3.7 5.6 1.0 NH1 B:ARG111 3.7 9.8 1.0 CA B:ASP110 3.7 5.3 1.0 N B:ARG111 3.9 7.7 1.0 CD B:ARG111 3.9 6.6 1.0 CD B:ARG114 3.9 11.1 1.0 CZ2 B:TRP156 4.0 8.6 1.0 O B:ASP110 4.1 8.7 1.0 CG2 B:ILE135 4.2 12.7 1.0 CB B:ASP110 4.2 8.5 1.0 CA B:ARG111 4.5 7.0 1.0 CG B:ARG114 4.6 6.7 1.0 NE1 B:TRP156 4.7 11.5 1.0 CZ B:ARG111 4.7 8.5 1.0 CE2 B:TRP156 4.7 9.1 1.0 NE B:ARG111 4.8 10.8 1.0 NH2 B:ARG114 4.8 9.0 1.0 CG B:ARG111 5.0 9.2 1.0 CH2 B:TRP156 5.0 11.2 1.0 OH B:TYR219 5.0 14.2 1.0

P.Mehrabi, R.Bucker, G.Bourenkov, H.M.Ginn, D.Von Stetten, H.M.Muller-Werkmeister, A.Kuo, T.Morizumi, B.T.Eger, W.L.Ou, S.Oghbaey, A.Sarracini, J.E.Besaw, O.Pare-Labrosse, S.Meier, H.Schikora, F.Tellkamp, A.Marx, D.A.Sherrell, D.Axford, R.L.Owen, O.P.Ernst, E.F.Pai, E.C.Schulz, R.J.D.Miller. Serial Femtosecond and Serial Synchrotron Crystallography Can Yield Data of Equivalent Quality: A Systematic Comparison. Sci Adv V. 7 2021.
ISSN: ESSN 2375-2548
PubMed: 33731353
DOI: 10.1126/SCIADV.ABF1380