Chlorine in PDB 6sr2: X-Ray Pump X-Ray Probe on Lysozyme.Gd Nanocrystals: 37 Fs Time Delay

All present enzymatic activity of X-Ray Pump X-Ray Probe on Lysozyme.Gd Nanocrystals: 37 Fs Time Delay:
3.2.1.17;

The structure of X-Ray Pump X-Ray Probe on Lysozyme.Gd Nanocrystals: 37 Fs Time Delay, PDB code: 6sr2 was solved by M.Kloos, A.Gorel, K.Nass, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.81 / 2.30
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	79.000, 79.000, 39.500, 90.00, 90.00, 90.00
R / Rfree (%)	22.9 / 29.4

The structure of X-Ray Pump X-Ray Probe on Lysozyme.Gd Nanocrystals: 37 Fs Time Delay also contains other interesting chemical elements:

Gadolinium	(Gd)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the X-Ray Pump X-Ray Probe on Lysozyme.Gd Nanocrystals: 37 Fs Time Delay (pdb code 6sr2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the X-Ray Pump X-Ray Probe on Lysozyme.Gd Nanocrystals: 37 Fs Time Delay, PDB code: 6sr2:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the X-Ray Pump X-Ray Probe on Lysozyme.Gd Nanocrystals: 37 Fs Time Delay


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Pump X-Ray Probe on Lysozyme.Gd Nanocrystals: 37 Fs Time Delay within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl206 b:19.9 occ:1.00 OH A:TYR23 2.9 17.3 1.0 CZ A:TYR23 3.6 17.4 1.0 CE2 A:TYR23 3.7 16.9 1.0 CA A:GLY104 4.3 22.7 1.0 O A:HOH322 4.5 39.0 1.0 O A:ARG21 4.6 29.1 1.0 CE1 A:TYR23 4.8 17.5 1.0 N A:GLY104 4.9 25.3 1.0 CD2 A:TYR23 4.9 16.8 1.0

Chlorine binding site 2 out of 3 in the X-Ray Pump X-Ray Probe on Lysozyme.Gd Nanocrystals: 37 Fs Time Delay


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Pump X-Ray Probe on Lysozyme.Gd Nanocrystals: 37 Fs Time Delay within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl207 b:26.9 occ:1.00 N A:GLY26 2.9 20.8 1.0 OG A:SER24 3.1 19.2 1.0 CA A:GLY26 3.3 19.6 1.0 CA A:GLN121 3.5 21.9 1.0 CB A:SER24 3.6 19.1 1.0 CD1 A:ILE124 3.6 26.2 1.0 N A:GLN121 3.9 21.6 1.0 CB A:GLN121 4.0 22.4 1.0 N A:LEU25 4.0 20.0 1.0 C A:LEU25 4.1 20.7 1.0 CG1 A:ILE124 4.2 27.1 1.0 CG A:GLN121 4.2 24.6 1.0 C A:SER24 4.3 19.4 1.0 C A:VAL120 4.4 20.8 1.0 CA A:LEU25 4.5 20.9 1.0 C A:GLY26 4.5 19.2 1.0 CG2 A:VAL120 4.6 20.6 1.0 CA A:SER24 4.6 18.3 1.0 O A:VAL120 4.6 23.6 1.0 N A:ASN27 4.8 18.8 1.0 C A:GLN121 4.8 21.2 1.0 CB A:LEU25 4.8 22.3 1.0 O A:GLN121 5.0 22.7 1.0

Chlorine binding site 3 out of 3 in the X-Ray Pump X-Ray Probe on Lysozyme.Gd Nanocrystals: 37 Fs Time Delay


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Pump X-Ray Probe on Lysozyme.Gd Nanocrystals: 37 Fs Time Delay within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl208 b:40.7 occ:1.00 N A:THR69 2.8 24.8 1.0 O A:HOH321 2.8 27.2 1.0 O A:THR69 3.0 25.9 1.0 N A:ARG68 3.1 24.8 1.0 C A:THR69 3.3 30.2 1.0 CA A:THR69 3.5 26.5 1.0 C A:GLY67 3.5 23.5 1.0 CA A:GLY67 3.6 22.3 1.0 N A:GLY67 3.7 21.5 1.0 C A:ARG68 3.8 25.5 1.0 OG A:SER72 3.9 41.1 1.0 CB A:THR69 3.9 26.7 1.0 CA A:ARG68 4.0 26.0 1.0 OD1 A:ASP66 4.0 16.1 1.0 ND2 A:ASN65 4.1 20.9 1.0 N A:PRO70 4.2 34.0 1.0 O A:GLY67 4.3 21.5 1.0 OG1 A:THR69 4.4 24.8 1.0 O A:HOH325 4.6 19.4 1.0 CA A:PRO70 4.7 36.1 1.0 C A:ASP66 4.8 20.8 1.0 NA A:NA205 4.8 28.1 1.0 N A:ASP66 4.9 19.2 1.0 O A:ARG68 5.0 25.7 1.0

K.Nass, A.Gorel, M.M.Abdullah, A.V Martin, M.Kloos, A.Marinelli, A.Aquila, T.R.M.Barends, F.J.Decker, R.Bruce Doak, L.Foucar, E.Hartmann, M.Hilpert, M.S.Hunter, Z.Jurek, J.E.Koglin, A.Kozlov, A.A.Lutman, G.N.Kovacs, C.M.Roome, R.L.Shoeman, R.Santra, H.M.Quiney, B.Ziaja, S.Boutet, I.Schlichting. Structural Dynamics in Proteins Induced By and Probed with X-Ray Free-Electron Laser Pulses. Nat Commun V. 11 1814 2020.
ISSN: ESSN 2041-1723
PubMed: 32286284
DOI: 10.1038/S41467-020-15610-4