Magnesium in PDB 7qqw: SPCAS9 Bound to Fancf Off-TARGET4 Dna Substrate

The structure of SPCAS9 Bound to Fancf Off-TARGET4 Dna Substrate, PDB code: 7qqw 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)	48.56 / 3.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	177.63, 69.905, 188.917, 90, 112.04, 90
R / Rfree (%)	21.5 / 23.4

The structure of SPCAS9 Bound to Fancf Off-TARGET4 Dna Substrate also contains other interesting chemical elements:

Potassium

(K)

10 atoms

The binding sites of Magnesium atom in the SPCAS9 Bound to Fancf Off-TARGET4 Dna Substrate (pdb code 7qqw). 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-TARGET4 Dna Substrate, PDB code: 7qqw:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the SPCAS9 Bound to Fancf Off-TARGET4 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-TARGET4 Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg101 b:88.5 occ:1.00 O B:HOH1576 2.1 88.2 1.0 O A:HOH246 2.2 90.8 1.0 O A:HOH204 2.4 122.5 1.0 O B:HOH1540 2.4 93.5 1.0 O A:HOH248 2.6 61.3 1.0 O A:HOH207 3.6 60.9 1.0 O A:HOH216 3.7 62.5 1.0 O A:HOH234 3.9 70.3 1.0 O A:HOH257 3.9 89.7 1.0 O4 A:U22 4.1 40.4 1.0 OP2 A:G21 4.5 55.6 1.0 N6 A:A48 4.8 49.1 1.0 NH1 B:ARG403 4.8 68.1 1.0 O A:HOH222 4.8 72.4 1.0

Magnesium binding site 2 out of 2 in the SPCAS9 Bound to Fancf Off-TARGET4 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-TARGET4 Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg102 b:56.1 occ:1.00 OP1 A:U50 1.9 75.3 1.0 O A:HOH208 2.0 59.0 1.0 O A:HOH223 2.0 57.1 1.0 O A:HOH211 2.0 66.9 1.0 O A:HOH225 2.0 59.2 1.0 O A:HOH201 2.3 70.0 1.0 P A:U50 3.2 60.5 1.0 OP2 A:U50 3.7 64.7 1.0 O5' A:U50 3.9 53.1 1.0 O6 A:G62 4.0 68.2 1.0 OP1 A:A51 4.3 47.5 1.0 C5' A:U50 4.4 48.0 1.0 O3' A:A49 4.4 61.6 1.0 NZ B:LYS1123 4.4 50.6 1.0 OP1 A:A52 4.5 66.6 1.0 O6 A:G53 4.6 50.1 1.0 OP2 A:A52 4.9 68.5 1.0 N7 A:G53 4.9 57.2 1.0 C6 A:G62 4.9 62.5 1.0 N1 A:G62 5.0 60.1 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