Magnesium in PDB 7qqu: SPCAS9 Bound to Fancf Off-TARGET2 Dna Substrate

The structure of SPCAS9 Bound to Fancf Off-TARGET2 Dna Substrate, PDB code: 7qqu was solved by M.Pacesa, M.Jinek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.81 / 2.45
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	177.444, 67.492, 187.113, 90, 111.17, 90
R / Rfree (%)	20.2 / 23.1

The structure of SPCAS9 Bound to Fancf Off-TARGET2 Dna Substrate also contains other interesting chemical elements:

Potassium

(K)

13 atoms

The binding sites of Magnesium atom in the SPCAS9 Bound to Fancf Off-TARGET2 Dna Substrate (pdb code 7qqu). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the SPCAS9 Bound to Fancf Off-TARGET2 Dna Substrate, PDB code: 7qqu:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the SPCAS9 Bound to Fancf Off-TARGET2 Dna Substrate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of SPCAS9 Bound to Fancf Off-TARGET2 Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg101 b:58.4 occ:1.00 O B:HOH1871 2.1 45.5 1.0 O A:HOH308 2.2 62.9 1.0 O A:HOH272 2.3 43.6 1.0 O A:HOH267 3.5 40.0 1.0 OP2 A:G21 3.8 42.2 1.0 O4 A:U22 3.9 33.7 1.0 O A:HOH284 4.2 40.5 1.0 O A:HOH335 4.3 63.3 1.0 O A:HOH301 4.3 26.6 1.0 O B:HOH1772 4.3 43.8 1.0 N7 A:G21 4.5 35.0 1.0 NH1 B:ARG403 4.5 44.0 1.0 O A:HOH298 4.5 44.1 1.0 C4 A:U22 4.8 38.7 1.0 CZ B:ARG403 5.0 45.4 1.0

Magnesium binding site 2 out of 2 in the SPCAS9 Bound to Fancf Off-TARGET2 Dna Substrate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of SPCAS9 Bound to Fancf Off-TARGET2 Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg102 b:34.0 occ:1.00 O A:HOH213 2.1 40.5 1.0 O A:HOH324 2.1 32.1 1.0 OP1 A:U50 2.1 42.2 1.0 O A:HOH290 2.2 29.2 1.0 O A:HOH240 2.2 37.8 1.0 O A:HOH208 2.5 33.0 1.0 P A:U50 3.4 43.7 1.0 O A:HOH201 3.9 51.5 1.0 O B:HOH1610 3.9 19.0 1.0 OP2 A:U50 3.9 48.6 1.0 O6 A:G62 4.0 47.4 1.0 O B:HOH1833 4.1 37.3 1.0 O A:HOH206 4.1 57.9 1.0 O5' A:U50 4.2 39.0 1.0 O6 A:G53 4.4 38.1 1.0 NZ B:LYS1123 4.4 40.3 1.0 OP1 A:A51 4.5 28.9 1.0 O3' A:A49 4.6 38.1 1.0 C5' A:U50 4.7 35.5 1.0 N7 A:G53 4.7 39.6 1.0 OP1 A:A52 4.7 40.2 1.0 OP2 A:A52 4.8 33.5 1.0 O A:HOH328 4.9 60.9 1.0 C6 A:G62 5.0 38.1 1.0

M.Pacesa, C.H.Lin, A.Clery, A.Saha, P.R.Arantes, K.Bargsten, M.J.Irby, F.H.Allain, G.Palermo, P.Cameron, P.D.Donohoue, M.Jinek. Structural Basis For CAS9 Off-Target Activity. Cell V. 185 4067 2022.
ISSN: ISSN 1097-4172
PubMed: 36306733
DOI: 10.1016/J.CELL.2022.09.026