Chlorine in PDB 6owx: Spy H96L:IM7 L18PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification

The structure of Spy H96L:IM7 L18PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification, PDB code: 6owx was solved by S.Rocchio, R.Duman, K.El Omari, V.Mykhaylyk, Z.Yan, A.Wagner, J.C.A.Bardwell, S.Horowitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.20 / 2.06
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	42.800, 42.800, 253.780, 90.00, 90.00, 90.00
R / Rfree (%)	24.1 / 27.7

The structure of Spy H96L:IM7 L18PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification also contains other interesting chemical elements:

Zinc	(Zn)	13 atoms
Iodine	(I)	1 atom

The binding sites of Chlorine atom in the Spy H96L:IM7 L18PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification (pdb code 6owx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Spy H96L:IM7 L18PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification, PDB code: 6owx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Spy H96L:IM7 L18PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Spy H96L:IM7 L18PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl210 b:67.5 occ:1.00 ZN A:ZN216 2.3 56.0 1.0 HA B:ARG62 2.9 87.0 1.0 HB2 B:HIS65 3.1 68.8 1.0 HD1 A:PHE119 3.1 85.9 1.0 HE1 A:PHE119 3.3 75.8 1.0 OE2 A:GLU120 3.4 54.0 1.0 O B:ARG61 3.8 86.8 1.0 CA B:ARG62 3.8 62.1 1.0 ND1 B:HIS65 3.8 46.3 1.0 OE1 A:GLU120 3.8 58.8 1.0 CD1 A:PHE119 3.8 53.7 1.0 CB B:HIS65 3.8 51.6 1.0 HB3 B:HIS65 3.9 68.8 1.0 CE1 A:PHE119 3.9 48.2 1.0 CD A:GLU120 3.9 57.7 1.0 HA A:GLU120 4.0 76.8 1.0 N B:ARG62 4.1 64.5 1.0 C B:ARG61 4.2 93.6 1.0 CG B:HIS65 4.2 49.4 1.0 CB B:ARG62 4.3 58.2 1.0 H B:ARG62 4.5 91.2 1.0 H B:HIS65 4.6 57.0 1.0 O A:PHE119 4.8 53.0 1.0 C B:ARG62 4.9 68.7 1.0 CE1 B:HIS65 4.9 49.8 1.0 CA A:GLU120 5.0 61.1 1.0 O B:ARG62 5.0 59.8 1.0

Chlorine binding site 2 out of 2 in the Spy H96L:IM7 L18PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Spy H96L:IM7 L18PI-Phe Complex; Multiple Anomalous Datasets Contained Herein For Element Identification within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl211 b:54.9 occ:1.00 ZN A:ZN207 2.2 50.8 1.0 HN1 B:IMD201 2.8 67.6 1.0 HA A:ARG62 2.9 68.6 1.0 HE1 B:PHE119 3.0 82.5 1.0 HB2 A:HIS65 3.1 54.5 1.0 HD1 B:PHE119 3.2 87.1 1.0 H5 B:IMD201 3.3 88.7 1.0 N1 B:IMD201 3.3 56.5 1.0 OE1 B:GLU120 3.5 55.4 1.0 O A:ARG61 3.6 61.5 1.0 C5 B:IMD201 3.6 74.1 1.0 ND1 A:HIS65 3.6 47.4 1.0 OE2 B:GLU120 3.7 52.0 1.0 CA A:ARG62 3.7 60.2 1.0 CE1 B:PHE119 3.7 59.6 1.0 CD1 B:PHE119 3.8 59.7 1.0 C A:ARG61 3.8 67.9 1.0 N A:ARG62 3.8 62.8 1.0 CB A:HIS65 3.8 50.2 1.0 HB3 A:HIS65 3.9 54.5 1.0 CD B:GLU120 4.0 56.0 1.0 HA B:GLU120 4.1 75.5 1.0 CG A:HIS65 4.2 53.9 1.0 H A:ARG62 4.3 64.6 1.0 CB A:ARG62 4.4 61.3 1.0 C2 B:IMD201 4.5 75.9 1.0 CB A:ARG61 4.6 74.5 1.0 CE1 A:HIS65 4.7 43.1 1.0 H A:HIS65 4.7 58.3 1.0 C A:ARG62 4.8 61.0 1.0 CA A:ARG61 4.8 74.4 1.0 C4 B:IMD201 4.9 61.5 1.0 HE1 A:HIS65 4.9 51.6 1.0 O A:ARG62 4.9 55.0 1.0 CZ B:PHE119 5.0 56.8 1.0 H2 B:IMD201 5.0 90.8 1.0

S.Rocchio, R.Duman, K.El Omari, V.Mykhaylyk, Z.Yan, A.Wagner, J.C.A.Bardwell, S.Horowitz. Identifying Dynamic, Partially Occupied Residues Using Anomalous Scattering To Be Published.