Chlorine in PDB 6ftr: Serial Femtosecond Crystallography at Megahertz Pulse Rates

All present enzymatic activity of Serial Femtosecond Crystallography at Megahertz Pulse Rates:
3.2.1.17;

The structure of Serial Femtosecond Crystallography at Megahertz Pulse Rates, PDB code: 6ftr was solved by M.O.Wiedorn, D.Oberthuer, A.Barty, H.N.Chapman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.99 / 1.76
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	79.300, 79.300, 37.730, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 17.3

The structure of Serial Femtosecond Crystallography at Megahertz Pulse Rates also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Serial Femtosecond Crystallography at Megahertz Pulse Rates (pdb code 6ftr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Serial Femtosecond Crystallography at Megahertz Pulse Rates, PDB code: 6ftr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Serial Femtosecond Crystallography at Megahertz Pulse Rates


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Serial Femtosecond Crystallography at Megahertz Pulse Rates within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:29.1 occ:1.00 HD22 A:ASN113 2.4 29.5 1.0 HB2 A:ASN113 2.8 26.0 1.0 HA A:ALA110 3.1 27.2 1.0 HG12 A:VAL109 3.2 31.7 0.8 ND2 A:ASN113 3.2 24.6 1.0 O A:HOH361 3.4 29.4 1.0 HG23 A:VAL109 3.4 35.1 0.2 CB A:ASN113 3.5 21.7 1.0 HB3 A:ASN113 3.6 26.0 1.0 HD2 A:ARG114 3.7 31.9 1.0 HG3 A:ARG114 3.8 33.2 1.0 HD21 A:ASN113 3.9 29.5 1.0 CG A:ASN113 3.9 23.0 1.0 CA A:ALA110 3.9 22.7 1.0 O A:VAL109 4.0 21.8 0.2 CG1 A:VAL109 4.1 26.4 0.8 HB2 A:ALA110 4.1 30.8 1.0 O A:VAL109 4.1 21.7 0.8 HG11 A:VAL109 4.2 31.7 0.8 N A:ALA110 4.3 21.1 1.0 CG2 A:VAL109 4.3 29.2 0.2 C A:VAL109 4.3 20.6 0.2 C A:VAL109 4.4 20.5 0.8 CD A:ARG114 4.4 26.6 1.0 CB A:ALA110 4.5 25.6 1.0 HD3 A:ARG114 4.5 31.9 1.0 CG A:ARG114 4.5 27.7 1.0 HG21 A:VAL109 4.5 35.1 0.2 HG13 A:VAL109 4.6 31.7 0.8 HB1 A:ALA110 4.6 30.8 1.0 H A:ASN113 4.7 24.6 1.0 HB A:VAL109 4.8 34.9 0.2 H A:ALA110 4.8 25.4 1.0 HB A:VAL109 4.8 35.1 0.8 HG2 A:ARG114 4.8 33.2 1.0 HH11 A:ARG114 4.9 32.0 1.0 CA A:ASN113 4.9 24.1 1.0 HG22 A:VAL109 4.9 35.1 0.2 CB A:VAL109 5.0 29.3 0.8

Chlorine binding site 2 out of 2 in the Serial Femtosecond Crystallography at Megahertz Pulse Rates


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Serial Femtosecond Crystallography at Megahertz Pulse Rates within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:37.4 occ:1.00 H A:GLY26 2.3 24.4 1.0 HG A:SER24 2.7 33.5 1.0 HA A:GLN121 2.8 34.0 1.0 HB2 A:SER24 2.8 32.8 1.0 HA3 A:GLY26 2.9 26.0 1.0 OG A:SER24 3.0 27.9 1.0 N A:GLY26 3.1 20.4 1.0 HD11 A:ILE124 3.4 48.2 1.0 CB A:SER24 3.4 27.3 1.0 HD13 A:ILE124 3.5 48.2 1.0 HG23 A:VAL120 3.5 32.7 1.0 CA A:GLY26 3.5 21.6 1.0 HG2 A:GLN121 3.5 63.4 1.0 CA A:GLN121 3.7 28.3 1.0 HB2 A:GLN121 3.7 44.8 1.0 HG12 A:ILE124 3.8 35.4 1.0 CD1 A:ILE124 3.8 40.2 1.0 H A:LEU25 4.0 26.3 1.0 N A:LEU25 4.0 21.9 1.0 CB A:GLN121 4.0 37.3 1.0 N A:GLN121 4.0 27.9 1.0 HB3 A:SER24 4.0 32.8 1.0 HA2 A:GLY26 4.1 26.0 1.0 C A:SER24 4.2 23.5 1.0 CG A:GLN121 4.2 52.8 1.0 C A:LEU25 4.2 23.2 1.0 H A:ASN27 4.2 24.1 1.0 HB3 A:LEU25 4.2 26.5 1.0 H A:GLN121 4.4 33.5 1.0 CG1 A:ILE124 4.4 29.4 1.0 CG2 A:VAL120 4.4 27.2 1.0 O A:VAL120 4.4 23.5 1.0 C A:VAL120 4.4 25.6 1.0 CA A:SER24 4.4 25.5 1.0 HG3 A:GLN121 4.5 63.4 1.0 CA A:LEU25 4.6 21.7 1.0 C A:GLY26 4.6 22.4 1.0 HG21 A:VAL120 4.6 32.7 1.0 O A:SER24 4.6 22.1 1.0 HD12 A:ILE124 4.7 48.2 1.0 N A:ASN27 4.7 20.1 1.0 HB A:VAL120 4.9 29.3 1.0 C A:GLN121 4.9 27.5 1.0 HA A:SER24 4.9 30.7 1.0 HG21 A:ILE124 4.9 36.1 1.0 CB A:LEU25 4.9 22.1 1.0 HG23 A:ILE124 4.9 36.1 1.0 HG13 A:ILE124 4.9 35.4 1.0 HG22 A:VAL120 5.0 32.7 1.0 HB3 A:GLN121 5.0 44.8 1.0

M.O.Wiedorn, D.Oberthur, R.Bean, R.Schubert, N.Werner, B.Abbey, M.Aepfelbacher, L.Adriano, A.Allahgholi, N.Al-Qudami, J.Andreasson, S.Aplin, S.Awel, K.Ayyer, S.Bajt, I.Barak, S.Bari, J.Bielecki, S.Botha, D.Boukhelef, W.Brehm, S.Brockhauser, I.Cheviakov, M.A.Coleman, F.Cruz-Mazo, C.Danilevski, C.Darmanin, R.B.Doak, M.Domaracky, K.Dorner, Y.Du, H.Fangohr, H.Fleckenstein, M.Frank, P.Fromme, A.M.Ganan-Calvo, Y.Gevorkov, K.Giewekemeyer, H.M.Ginn, H.Graafsma, R.Graceffa, D.Greiffenberg, L.Gumprecht, P.Gottlicher, J.Hajdu, S.Hauf, M.Heymann, S.Holmes, D.A.Horke, M.S.Hunter, S.Imlau, A.Kaukher, Y.Kim, A.Klyuev, J.Knoska, B.Kobe, M.Kuhn, C.Kupitz, J.Kupper, J.M.Lahey-Rudolph, T.Laurus, K.Le Cong, R.Letrun, P.L.Xavier, L.Maia, F.R.N.C.Maia, V.Mariani, M.Messerschmidt, M.Metz, D.Mezza, T.Michelat, G.Mills, D.C.F.Monteiro, A.Morgan, K.Muhlig, A.Munke, A.Munnich, J.Nette, K.A.Nugent, T.Nuguid, A.M.Orville, S.Pandey, G.Pena, P.Villanueva-Perez, J.Poehlsen, G.Previtali, L.Redecke, W.M.Riekehr, H.Rohde, A.Round, T.Safenreiter, I.Sarrou, T.Sato, M.Schmidt, B.Schmitt, R.Schonherr, J.Schulz, J.A.Sellberg, M.M.Seibert, C.Seuring, M.L.Shelby, R.L.Shoeman, M.Sikorski, A.Silenzi, C.A.Stan, X.Shi, S.Stern, J.Sztuk-Dambietz, J.Szuba, A.Tolstikova, M.Trebbin, U.Trunk, P.Vagovic, T.Ve, B.Weinhausen, T.A.White, K.Wrona, C.Xu, O.Yefanov, N.Zatsepin, J.Zhang, M.Perbandt, A.P.Mancuso, C.Betzel, H.Chapman, A.Barty. Megahertz Serial Crystallography. Nat Commun V. 9 4025 2018.
ISSN: ESSN 2041-1723
PubMed: 30279492
DOI: 10.1038/S41467-018-06156-7