Chlorine in PDB 6wec: Multi-Hit Sfx Using Mhz Xfel Sources

All present enzymatic activity of Multi-Hit Sfx Using Mhz Xfel Sources:
3.2.1.17;

The structure of Multi-Hit Sfx Using Mhz Xfel Sources, PDB code: 6wec was solved by S.Holmes, C.Darmanin, B.Abbey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.66 / 2.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	79.3, 79.3, 37.73, 90, 90, 90
R / Rfree (%)	24.9 / 29.9

The binding sites of Chlorine atom in the Multi-Hit Sfx Using Mhz Xfel Sources (pdb code 6wec). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Multi-Hit Sfx Using Mhz Xfel Sources, PDB code: 6wec:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Multi-Hit Sfx Using Mhz Xfel Sources


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Multi-Hit Sfx Using Mhz Xfel Sources within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:27.7 occ:1.00 ND2 A:ASN113 3.1 15.3 1.0 O A:HOH323 3.2 21.6 1.0 CB A:ASN113 3.5 15.6 1.0 CA A:ALA110 3.8 17.9 1.0 CG A:ASN113 3.8 15.6 1.0 O A:VAL109 3.9 17.4 1.0 CG2 A:VAL109 4.0 23.0 1.0 C A:VAL109 4.1 18.0 1.0 CD A:ARG114 4.2 17.6 1.0 N A:ALA110 4.2 17.3 1.0 CG A:ARG114 4.3 17.4 1.0 CB A:ALA110 4.5 19.0 1.0 C A:ALA110 4.8 17.3 1.0 O A:ALA110 4.9 17.5 1.0 CA A:ASN113 4.9 15.3 1.0 CB A:VAL109 5.0 22.0 1.0

Chlorine binding site 2 out of 3 in the Multi-Hit Sfx Using Mhz Xfel Sources


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Multi-Hit Sfx Using Mhz Xfel Sources within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:43.7 occ:1.00 OG A:SER24 2.9 16.3 1.0 N A:GLY26 3.1 15.3 1.0 CB A:SER24 3.4 16.1 1.0 CA A:GLY26 3.4 15.3 1.0 CA A:GLN121 3.6 24.4 1.0 CD1 A:ILE124 3.7 24.1 1.0 N A:LEU25 4.0 17.6 1.0 N A:GLN121 4.0 22.4 1.0 O A:HOH313 4.0 30.9 1.0 CB A:GLN121 4.0 28.4 1.0 C A:SER24 4.2 16.6 1.0 C A:LEU25 4.3 16.1 1.0 CG2 A:VAL120 4.3 20.3 1.0 CG1 A:ILE124 4.4 23.0 1.0 CA A:SER24 4.4 15.8 1.0 C A:VAL120 4.4 21.6 1.0 CG A:GLN121 4.5 32.0 1.0 C A:GLY26 4.6 14.6 1.0 O A:VAL120 4.6 21.2 1.0 CA A:LEU25 4.6 16.8 1.0 N A:ASN27 4.7 14.8 1.0 O A:SER24 4.8 19.2 1.0 C A:GLN121 4.8 23.8 1.0 CB A:LEU25 4.9 17.6 1.0

Chlorine binding site 3 out of 3 in the Multi-Hit Sfx Using Mhz Xfel Sources


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Multi-Hit Sfx Using Mhz Xfel Sources within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:49.5 occ:1.00 CG1 A:VAL109 3.5 23.6 1.0 C2 A:EDO205 3.6 30.1 1.0 O2 A:EDO205 3.8 30.7 1.0 CB A:VAL109 4.4 22.0 1.0 OD2 A:ASP52 4.6 20.9 1.0 OD1 A:ASN46 4.7 27.9 1.0 CG2 A:VAL109 4.7 23.0 1.0 C1 A:EDO205 4.9 28.4 1.0

S.Holmes, H.J.Kirkwood, R.Bean, K.Giewekemeyer, H.Marman, A.V.Martin, M.Hadian-Jazi, M.O.Wiedorn, D.Oberthur, L.Adriano, N.Al-Qudami, S.Bajt, I.Barak, S.Bari, J.Bielecki, S.Brockhauser, M.A.Coleman, F.Cruz-Mazo, C.Danilevski, K.Dorner, A.M.Ganan-Calvo, R.Graceffa, M.Heymann, H.Fangohr, M.Frank, S.Hauf, A.Kaukher, Y.Kim, B.Kobe, J.Knoska, T.Laurus, R.Letrun, L.Maia, M.Messerschmidt, M.Metz, T.Michelat, G.Mills, S.Molodtsov, D.C.F.Monteiro, A.Munnich, G.E.Pena Murillo, G.Previtali, A.Round, T.Sato, R.Schubert, J.Schulz, M.Shelby, C.Seuring, J.A.Sellberg, M.Sikorski, A.Silenzi, S.Stern, J.Sztuk-Dambietz, J.Szuba, M.Trebbin, P.Vagovic, T.Ve, B.Weinhausen, K.Wrona, P.L.Xavier, C.Xu, O.Yefanov, K.A.Nugent, H.Chapman, A.Mancuso, A.Barty, C.Darmanin, B.Abbey. Megahertz Pulse Trains Enable Multi-Hit Serial Crystallography Experiments at Xfels To Be Published.