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Iron in PDB 4pbu: Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State

Enzymatic activity of Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State

All present enzymatic activity of Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State:
1.10.3.9;

Protein crystallography data

The structure of Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State, PDB code: 4pbu was solved by C.Kupitz, S.Basu, I.Grotjohann, R.Fromme, N.Zatsepin, K.N.Rendek, M.Hunter, R.L.Shoeman, T.A.White, D.Wang, D.James, J.H.Yang, D.E.Cobb, B.Reeder, R.G.Sierra, H.Liu, A.Barty, A.Aquila, D.Deponte, R.A.Kirian, S.Bari, J.J.Bergkamp, K.Beyerlein, M.J.Bogan, C.Caleman, T.-C.Chao, C.E.Conrad, K.M.Davis, H.Fleckenstein, L.Galli, S.P.Hau-Riege, S.Kassemeyer, H.Laksmono, M.Liang, L.Lomb, S.Marchesini, A.V.Martin, M.Messerschmidt, D.Milathianaki, K.Nass, A.Ros, S.Roy-Chowdhury, K.Schmidt, M.Seibert, J.Steinbrener, F.Stellato, L.Yan, C.Yoon, T.A.Moore, A.L.Moore, Y.Pushkar, G.J.Williams, S.Boutet, R.B.Doak, U.Weierstall, M.Frank, H.N.Chapman, J.C.H.Spence, P.Fromme, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 100.64 / 5.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 133.250, 226.260, 307.090, 90.00, 90.00, 90.00
R / Rfree (%) 26.1 / 26.2

Other elements in 4pbu:

The structure of Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State also contains other interesting chemical elements:

Magnesium (Mg) 71 atoms
Manganese (Mn) 8 atoms
Chlorine (Cl) 6 atoms
Calcium (Ca) 9 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State (pdb code 4pbu). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State, PDB code: 4pbu:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in 4pbu

Go back to Iron Binding Sites List in 4pbu
Iron binding site 1 out of 6 in the Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe602

b:26.6
occ:1.00
NE2 A:HIS215 2.2 24.5 1.0
NE2 A:HIS272 2.2 26.4 1.0
O3 A:BCT605 2.3 39.9 1.0
NE2 D:HIS214 2.3 22.5 1.0
NE2 D:HIS268 2.3 25.1 1.0
O2 A:BCT605 2.3 39.1 1.0
C A:BCT605 2.6 40.5 1.0
CE1 A:HIS215 3.1 25.0 1.0
CE1 A:HIS272 3.1 26.7 1.0
CE1 D:HIS268 3.2 25.7 1.0
CD2 D:HIS214 3.2 22.7 1.0
CD2 A:HIS215 3.2 22.6 1.0
CE1 D:HIS214 3.3 23.1 1.0
CD2 A:HIS272 3.3 27.2 1.0
CD2 D:HIS268 3.3 24.6 1.0
O1 A:BCT605 3.9 42.0 1.0
ND1 A:HIS215 4.2 25.0 1.0
ND1 A:HIS272 4.3 26.8 1.0
CG A:HIS215 4.3 25.1 1.0
ND1 D:HIS268 4.4 25.1 1.0
ND1 D:HIS214 4.4 22.4 1.0
CG D:HIS214 4.4 22.9 1.0
CG A:HIS272 4.4 27.3 1.0
CG D:HIS268 4.4 23.8 1.0
CG2 A:VAL219 4.6 27.0 1.0
CG2 D:VAL218 4.9 24.1 1.0

Iron binding site 2 out of 6 in 4pbu

Go back to Iron Binding Sites List in 4pbu
Iron binding site 2 out of 6 in the Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Fe101

b:40.0
occ:1.00
FE E:HEM101 0.0 40.0 1.0
NB E:HEM101 2.0 40.8 1.0
NA E:HEM101 2.1 41.9 1.0
ND E:HEM101 2.1 40.7 1.0
NE2 F:HIS24 2.1 37.9 1.0
NE2 E:HIS23 2.1 45.2 1.0
NC E:HEM101 2.1 40.2 1.0
C4D E:HEM101 3.0 42.0 1.0
C1A E:HEM101 3.0 42.4 1.0
CE1 E:HIS23 3.0 45.2 1.0
C4B E:HEM101 3.1 41.4 1.0
CE1 F:HIS24 3.1 38.7 1.0
C1B E:HEM101 3.1 42.4 1.0
C4A E:HEM101 3.1 42.3 1.0
CD2 F:HIS24 3.1 37.4 1.0
C1C E:HEM101 3.1 39.8 1.0
C1D E:HEM101 3.1 40.8 1.0
CD2 E:HIS23 3.1 44.9 1.0
C4C E:HEM101 3.1 40.0 1.0
CHA E:HEM101 3.4 41.8 1.0
CHC E:HEM101 3.4 40.0 1.0
CHB E:HEM101 3.5 42.4 1.0
CHD E:HEM101 3.5 40.0 1.0
ND1 F:HIS24 4.2 37.6 1.0
ND1 E:HIS23 4.2 44.6 1.0
CG F:HIS24 4.2 37.6 1.0
C2A E:HEM101 4.2 43.3 1.0
C3D E:HEM101 4.2 41.8 1.0
CG E:HIS23 4.2 45.8 1.0
C3A E:HEM101 4.3 43.4 1.0
C2D E:HEM101 4.3 41.0 1.0
C3B E:HEM101 4.3 41.9 1.0
C2B E:HEM101 4.3 42.5 1.0
C2C E:HEM101 4.3 39.6 1.0
C3C E:HEM101 4.3 40.2 1.0
NE1 F:TRP20 4.9 40.1 1.0
CE2 E:TYR19 4.9 48.8 1.0

Iron binding site 3 out of 6 in 4pbu

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Iron binding site 3 out of 6 in the Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State within 5.0Å range:
probe atom residue distance (Å) B Occ
V:Fe202

b:24.9
occ:1.00
FE V:HEM202 0.0 24.9 1.0
NC V:HEM202 2.0 23.8 1.0
NA V:HEM202 2.0 24.1 1.0
NE2 V:HIS41 2.0 23.6 1.0
NB V:HEM202 2.1 24.1 1.0
ND V:HEM202 2.1 24.7 1.0
NE2 V:HIS92 2.1 27.9 1.0
CD2 V:HIS41 3.0 22.9 1.0
C4C V:HEM202 3.0 24.8 1.0
C1B V:HEM202 3.1 24.5 1.0
CE1 V:HIS41 3.1 22.1 1.0
C4A V:HEM202 3.1 24.7 1.0
C1D V:HEM202 3.1 24.8 1.0
C1C V:HEM202 3.1 25.4 1.0
CD2 V:HIS92 3.1 27.3 1.0
C1A V:HEM202 3.1 24.2 1.0
C4D V:HEM202 3.1 23.9 1.0
C4B V:HEM202 3.1 23.9 1.0
CE1 V:HIS92 3.1 27.6 1.0
CHB V:HEM202 3.4 24.5 1.0
CHD V:HEM202 3.4 24.3 1.0
CHA V:HEM202 3.5 23.2 1.0
CHC V:HEM202 3.5 24.9 1.0
ND1 V:HIS41 4.2 22.5 1.0
CG V:HIS41 4.2 22.6 1.0
ND1 V:HIS92 4.2 28.1 1.0
CG V:HIS92 4.2 27.8 1.0
C3C V:HEM202 4.3 24.6 1.0
C2C V:HEM202 4.3 24.2 1.0
C2B V:HEM202 4.3 24.9 1.0
C3A V:HEM202 4.3 24.6 1.0
C3B V:HEM202 4.3 25.5 1.0
C2A V:HEM202 4.3 24.6 1.0
C3D V:HEM202 4.3 24.5 1.0
C2D V:HEM202 4.3 24.0 1.0
CE1 V:TYR75 4.7 27.7 1.0

Iron binding site 4 out of 6 in 4pbu

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Iron binding site 4 out of 6 in the Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State within 5.0Å range:
probe atom residue distance (Å) B Occ
a:Fe403

b:27.6
occ:1.00
NE2 a:HIS215 2.1 26.4 1.0
O2 a:BCT414 2.2 34.3 1.0
NE2 d:HIS268 2.2 23.3 1.0
O3 a:BCT414 2.2 34.6 1.0
NE2 a:HIS272 2.3 28.4 1.0
NE2 d:HIS214 2.4 24.4 1.0
C a:BCT414 2.5 35.5 1.0
CE1 a:HIS215 3.0 26.4 1.0
CD2 d:HIS268 3.2 23.1 1.0
CD2 a:HIS215 3.2 25.8 1.0
CE1 a:HIS272 3.2 27.9 1.0
CE1 d:HIS268 3.2 23.5 1.0
CD2 d:HIS214 3.3 24.6 1.0
CD2 a:HIS272 3.4 26.2 1.0
CE1 d:HIS214 3.4 24.8 1.0
O1 a:BCT414 3.8 37.2 1.0
ND1 a:HIS215 4.1 27.3 1.0
CG a:HIS215 4.3 26.7 1.0
ND1 d:HIS268 4.3 22.8 1.0
CG d:HIS268 4.3 23.4 1.0
ND1 a:HIS272 4.4 26.5 1.0
CG a:HIS272 4.5 27.7 1.0
ND1 d:HIS214 4.5 23.8 1.0
CG d:HIS214 4.5 24.8 1.0
CG2 a:VAL219 4.7 26.3 1.0

Iron binding site 5 out of 6 in 4pbu

Go back to Iron Binding Sites List in 4pbu
Iron binding site 5 out of 6 in the Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State within 5.0Å range:
probe atom residue distance (Å) B Occ
e:Fe101

b:44.2
occ:1.00
FE e:HEM101 0.0 44.2 1.0
NA e:HEM101 2.1 46.0 1.0
NC e:HEM101 2.1 44.6 1.0
NB e:HEM101 2.1 45.5 1.0
ND e:HEM101 2.1 44.9 1.0
NE2 e:HIS23 2.1 49.1 1.0
NE2 f:HIS24 2.1 40.8 1.0
C1A e:HEM101 3.0 47.0 1.0
CD2 f:HIS24 3.0 40.0 1.0
CE1 e:HIS23 3.0 48.5 1.0
C4D e:HEM101 3.0 45.8 1.0
C1C e:HEM101 3.1 43.9 1.0
C4A e:HEM101 3.1 47.0 1.0
C1D e:HEM101 3.1 45.3 1.0
C4B e:HEM101 3.1 45.3 1.0
C4C e:HEM101 3.1 44.0 1.0
C1B e:HEM101 3.1 46.0 1.0
CD2 e:HIS23 3.2 48.9 1.0
CE1 f:HIS24 3.2 40.2 1.0
CHA e:HEM101 3.4 46.2 1.0
CHC e:HEM101 3.4 44.8 1.0
CHB e:HEM101 3.5 46.4 1.0
CHD e:HEM101 3.5 44.6 1.0
ND1 e:HIS23 4.2 48.6 1.0
CG f:HIS24 4.2 39.8 1.0
C2A e:HEM101 4.2 48.2 1.0
C3A e:HEM101 4.2 47.7 1.0
ND1 f:HIS24 4.3 39.8 1.0
C3D e:HEM101 4.3 46.1 1.0
CG e:HIS23 4.3 49.6 1.0
C2C e:HEM101 4.3 44.4 1.0
C2D e:HEM101 4.3 45.7 1.0
C3C e:HEM101 4.3 44.0 1.0
C3B e:HEM101 4.3 46.2 1.0
C2B e:HEM101 4.3 46.6 1.0
NE1 f:TRP20 4.9 46.0 1.0
CE1 e:TYR19 5.0 55.0 1.0

Iron binding site 6 out of 6 in 4pbu

Go back to Iron Binding Sites List in 4pbu
Iron binding site 6 out of 6 in the Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser the S1 State within 5.0Å range:
probe atom residue distance (Å) B Occ
v:Fe202

b:31.2
occ:1.00
FE v:HEM202 0.0 31.2 1.0
NB v:HEM202 2.0 32.1 1.0
NC v:HEM202 2.0 31.9 1.0
NE2 v:HIS41 2.1 31.2 1.0
NA v:HEM202 2.1 31.4 1.0
NE2 v:HIS92 2.1 29.0 1.0
ND v:HEM202 2.1 32.0 1.0
CE1 v:HIS92 3.0 28.9 1.0
C4B v:HEM202 3.0 32.2 1.0
CD2 v:HIS41 3.0 31.2 1.0
C1C v:HEM202 3.0 31.9 1.0
CE1 v:HIS41 3.0 30.7 1.0
C1A v:HEM202 3.0 32.1 1.0
C4D v:HEM202 3.1 31.0 1.0
C1B v:HEM202 3.1 31.8 1.0
C4A v:HEM202 3.1 31.3 1.0
C4C v:HEM202 3.1 32.0 1.0
CD2 v:HIS92 3.1 30.8 1.0
C1D v:HEM202 3.1 31.7 1.0
CHC v:HEM202 3.4 31.4 1.0
CHA v:HEM202 3.4 30.8 1.0
CHB v:HEM202 3.5 30.8 1.0
CHD v:HEM202 3.5 30.8 1.0
ND1 v:HIS92 4.1 31.2 1.0
ND1 v:HIS41 4.1 30.6 1.0
CG v:HIS41 4.2 30.9 1.0
CG v:HIS92 4.2 32.0 1.0
C3B v:HEM202 4.3 32.4 1.0
C2C v:HEM202 4.3 30.9 1.0
C2B v:HEM202 4.3 32.2 1.0
C2A v:HEM202 4.3 32.4 1.0
C3C v:HEM202 4.3 31.3 1.0
C3A v:HEM202 4.3 31.8 1.0
C3D v:HEM202 4.3 31.4 1.0
C2D v:HEM202 4.4 30.4 1.0
CE1 v:TYR75 4.8 34.6 1.0

Reference:

C.Kupitz, S.Basu, I.Grotjohann, R.Fromme, N.A.Zatsepin, K.N.Rendek, M.S.Hunter, R.L.Shoeman, T.A.White, D.Wang, D.James, J.H.Yang, D.E.Cobb, B.Reeder, R.G.Sierra, H.Liu, A.Barty, A.L.Aquila, D.Deponte, R.A.Kirian, S.Bari, J.J.Bergkamp, K.R.Beyerlein, M.J.Bogan, C.Caleman, T.C.Chao, C.E.Conrad, K.M.Davis, H.Fleckenstein, L.Galli, S.P.Hau-Riege, S.Kassemeyer, H.Laksmono, M.Liang, L.Lomb, S.Marchesini, A.V.Martin, M.Messerschmidt, D.Milathianaki, K.Nass, A.Ros, S.Roy-Chowdhury, K.Schmidt, M.Seibert, J.Steinbrener, F.Stellato, L.Yan, C.Yoon, T.A.Moore, A.L.Moore, Y.Pushkar, G.J.Williams, S.Boutet, R.B.Doak, U.Weierstall, M.Frank, H.N.Chapman, J.C.Spence, P.Fromme. Serial Time-Resolved Crystallography of Photosystem II Using A Femtosecond X-Ray Laser. Nature V. 513 261 2014.
ISSN: ESSN 1476-4687
PubMed: 25043005
DOI: 10.1038/NATURE13453
Page generated: Tue Aug 5 13:38:15 2025

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