Magnesium in PDB 3pcq: Femtosecond X-Ray Protein Nanocrystallography
Protein crystallography data
The structure of Femtosecond X-Ray Protein Nanocrystallography, PDB code: 3pcq
was solved by
H.N.Chapman,
P.Fromme,
A.Barty,
T.A.White,
R.A.Kirian,
A.Aquila,
M.S.Hunter,
J.Schulz,
D.P.Deponte,
U.Weierstall,
R.B.Doak,
F.R.N.C.Maia,
A.V.Martin,
I.Schlichting,
L.Lomb,
N.Coppola,
R.L.Shoeman,
S.W.Epp,
R.Hartmann,
D.Rolles,
A.Rudenko,
L.Foucar,
N.Kimmel,
G.Weidenspointner,
P.Holl,
M.Liang,
M.Barthelmess,
C.Caleman,
S.Boutet,
M.J.Bogan,
J.Krzywinski,
C.Bostedt,
S.Bajt,
L.Gumprecht,
B.Rudek,
B.Erk,
C.Schmidt,
A.Homke,
C.Reich,
D.Pietschner,
L.Struder,
G.Hauser,
H.Gorke,
J.Ullrich,
S.Herrmann,
G.Schaller,
F.Schopper,
H.Soltau,
K.-U.Kuhnel,
M.Messerschmidt,
J.D.Bozek,
S.P.Hau-Riege,
M.Frank,
C.Y.Hampton,
R.Sierra,
D.Starodub,
G.J.Williams,
J.Hajdu,
N.Timneanu,
M.M.Seibert,
J.Andreasson,
A.Rocker,
O.Jonsson,
M.Svenda,
S.Stern,
K.Nass,
R.Andritschke,
C.-D.Schroter,
F.Krasniqi,
M.Bott,
K.E.Schmidt,
X.Wang,
I.Grotjohann,
J.M.Holton,
T.R.M.Barends,
R.Neutze,
S.Marchesini,
R.Fromme,
S.Schorb,
D.Rupp,
M.Adolph,
T.Gorkhover,
I.Andersson,
H.Hirsemann,
G.Potdevin,
H.Graafsma,
B.Nilsson,
J.C.H.Spence,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
81.12 /
8.98
|
Space group
|
P 63
|
Cell size a, b, c (Å), α, β, γ (°)
|
281.000,
281.000,
165.200,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
25.2 /
23.2
|
Other elements in 3pcq:
The structure of Femtosecond X-Ray Protein Nanocrystallography also contains other interesting chemical elements:
Magnesium Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
20;
Page 3, Binding sites: 21 -
30;
Page 4, Binding sites: 31 -
40;
Page 5, Binding sites: 41 -
50;
Page 6, Binding sites: 51 -
60;
Page 7, Binding sites: 61 -
70;
Page 8, Binding sites: 71 -
80;
Page 9, Binding sites: 81 -
90;
Page 10, Binding sites: 91 -
96;
Binding sites:
The binding sites of Magnesium atom in the Femtosecond X-Ray Protein Nanocrystallography
(pdb code 3pcq). This binding sites where shown within
5.0 Angstroms radius around Magnesium atom.
In total 96 binding sites of Magnesium where determined in the
Femtosecond X-Ray Protein Nanocrystallography, PDB code: 3pcq:
Jump to Magnesium binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Magnesium binding site 1 out
of 96 in 3pcq
Go back to
Magnesium Binding Sites List in 3pcq
Magnesium binding site 1 out
of 96 in the Femtosecond X-Ray Protein Nanocrystallography
 Mono view
 Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 1 of Femtosecond X-Ray Protein Nanocrystallography within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg801
b:29.5
occ:1.00
|
MG
|
A:CLA801
|
0.0
|
29.5
|
1.0
|
ND
|
A:CLA801
|
2.0
|
30.1
|
1.0
|
NB
|
A:CLA801
|
2.1
|
27.4
|
1.0
|
NC
|
A:CLA801
|
2.1
|
28.1
|
1.0
|
NA
|
A:CLA801
|
2.2
|
28.4
|
1.0
|
NE2
|
A:HIS680
|
2.3
|
32.0
|
1.0
|
C4D
|
A:CLA801
|
3.0
|
31.0
|
1.0
|
C1D
|
A:CLA801
|
3.1
|
30.0
|
1.0
|
C1B
|
A:CLA801
|
3.1
|
26.4
|
1.0
|
C4A
|
A:CLA801
|
3.1
|
27.6
|
1.0
|
C4C
|
A:CLA801
|
3.1
|
27.9
|
1.0
|
C1C
|
A:CLA801
|
3.1
|
28.4
|
1.0
|
C4B
|
A:CLA801
|
3.1
|
28.3
|
1.0
|
CD2
|
A:HIS680
|
3.2
|
31.9
|
1.0
|
C1A
|
A:CLA801
|
3.2
|
30.4
|
1.0
|
CE1
|
A:HIS680
|
3.2
|
32.0
|
1.0
|
CHB
|
A:CLA801
|
3.4
|
26.0
|
1.0
|
CHD
|
A:CLA801
|
3.4
|
27.8
|
1.0
|
CHC
|
A:CLA801
|
3.5
|
28.3
|
1.0
|
CHA
|
A:CLA801
|
3.6
|
31.2
|
1.0
|
CAB
|
B:CLA801
|
4.0
|
25.4
|
1.0
|
C3B
|
B:CLA801
|
4.1
|
27.4
|
1.0
|
C3D
|
A:CLA801
|
4.2
|
29.8
|
1.0
|
C2D
|
A:CLA801
|
4.3
|
30.3
|
1.0
|
C4B
|
B:CLA801
|
4.3
|
30.1
|
1.0
|
CHC
|
B:CLA801
|
4.3
|
29.1
|
1.0
|
C2B
|
A:CLA801
|
4.3
|
27.8
|
1.0
|
C3C
|
A:CLA801
|
4.3
|
28.5
|
1.0
|
C2C
|
A:CLA801
|
4.4
|
26.9
|
1.0
|
ND1
|
A:HIS680
|
4.4
|
34.0
|
1.0
|
C3B
|
A:CLA801
|
4.4
|
25.2
|
1.0
|
CG
|
A:HIS680
|
4.4
|
32.3
|
1.0
|
C3A
|
A:CLA801
|
4.4
|
29.3
|
1.0
|
C2A
|
A:CLA801
|
4.5
|
31.1
|
1.0
|
CBD
|
A:CLA801
|
4.8
|
33.7
|
1.0
|
C2B
|
B:CLA801
|
4.8
|
27.1
|
1.0
|
CMA
|
A:CLA801
|
4.9
|
27.8
|
1.0
|
NB
|
B:CLA801
|
5.0
|
28.2
|
1.0
|
CBB
|
B:CLA801
|
5.0
|
28.3
|
1.0
|
|
Magnesium binding site 2 out
of 96 in 3pcq
Go back to
Magnesium Binding Sites List in 3pcq
Magnesium binding site 2 out
of 96 in the Femtosecond X-Ray Protein Nanocrystallography
 Mono view
 Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 2 of Femtosecond X-Ray Protein Nanocrystallography within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg802
b:24.8
occ:1.00
|
MG
|
A:CLA802
|
0.0
|
24.8
|
1.0
|
ND
|
A:CLA802
|
2.0
|
24.6
|
1.0
|
O
|
A:HOH902
|
2.1
|
22.0
|
1.0
|
NB
|
A:CLA802
|
2.1
|
26.4
|
1.0
|
NC
|
A:CLA802
|
2.1
|
26.6
|
1.0
|
NA
|
A:CLA802
|
2.2
|
25.2
|
1.0
|
C4D
|
A:CLA802
|
3.0
|
23.8
|
1.0
|
C1D
|
A:CLA802
|
3.1
|
24.4
|
1.0
|
C1B
|
A:CLA802
|
3.1
|
26.1
|
1.0
|
C4A
|
A:CLA802
|
3.1
|
26.1
|
1.0
|
C4C
|
A:CLA802
|
3.1
|
25.2
|
1.0
|
C1C
|
A:CLA802
|
3.1
|
25.9
|
1.0
|
C4B
|
A:CLA802
|
3.2
|
26.7
|
1.0
|
C1A
|
A:CLA802
|
3.2
|
24.5
|
1.0
|
CHB
|
A:CLA802
|
3.4
|
24.9
|
1.0
|
CHA
|
A:CLA802
|
3.5
|
23.5
|
1.0
|
CHD
|
A:CLA802
|
3.5
|
24.2
|
1.0
|
CHC
|
A:CLA802
|
3.5
|
25.8
|
1.0
|
CBB
|
B:CLA803
|
4.0
|
33.5
|
1.0
|
CAB
|
B:CLA803
|
4.0
|
31.1
|
1.0
|
C3D
|
A:CLA802
|
4.2
|
23.8
|
1.0
|
OD1
|
A:ASN604
|
4.2
|
27.3
|
1.0
|
C2D
|
A:CLA802
|
4.2
|
23.5
|
1.0
|
C2B
|
A:CLA802
|
4.3
|
25.5
|
1.0
|
C3C
|
A:CLA802
|
4.3
|
24.3
|
1.0
|
C2C
|
A:CLA802
|
4.3
|
26.4
|
1.0
|
C3B
|
A:CLA802
|
4.4
|
27.6
|
1.0
|
C3A
|
A:CLA802
|
4.4
|
25.9
|
1.0
|
C2
|
A:CLA801
|
4.4
|
27.5
|
1.0
|
C2A
|
A:CLA802
|
4.5
|
24.4
|
1.0
|
C20
|
A:CLA801
|
4.5
|
24.9
|
1.0
|
C3
|
A:CLA801
|
4.7
|
26.6
|
1.0
|
CB
|
B:ALA664
|
4.8
|
23.1
|
1.0
|
C1
|
A:CLA801
|
4.9
|
32.0
|
1.0
|
CBD
|
A:CLA802
|
4.9
|
24.9
|
1.0
|
|
Magnesium binding site 3 out
of 96 in 3pcq
Go back to
Magnesium Binding Sites List in 3pcq
Magnesium binding site 3 out
of 96 in the Femtosecond X-Ray Protein Nanocrystallography
 Mono view
 Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 3 of Femtosecond X-Ray Protein Nanocrystallography within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg803
b:40.1
occ:1.00
|
MG
|
A:CLA803
|
0.0
|
40.1
|
1.0
|
ND
|
A:CLA803
|
2.0
|
41.9
|
1.0
|
NC
|
A:CLA803
|
2.1
|
40.1
|
1.0
|
NB
|
A:CLA803
|
2.1
|
41.4
|
1.0
|
NA
|
A:CLA803
|
2.2
|
41.5
|
1.0
|
SD
|
A:MET688
|
2.6
|
34.1
|
1.0
|
C4D
|
A:CLA803
|
3.0
|
41.1
|
1.0
|
C1D
|
A:CLA803
|
3.1
|
41.3
|
1.0
|
C4A
|
A:CLA803
|
3.1
|
42.0
|
1.0
|
C4C
|
A:CLA803
|
3.1
|
39.0
|
1.0
|
C1B
|
A:CLA803
|
3.1
|
40.8
|
1.0
|
C1C
|
A:CLA803
|
3.1
|
40.1
|
1.0
|
C4B
|
A:CLA803
|
3.2
|
41.5
|
1.0
|
C1A
|
A:CLA803
|
3.2
|
41.1
|
1.0
|
CHB
|
A:CLA803
|
3.4
|
41.6
|
1.0
|
CHD
|
A:CLA803
|
3.4
|
40.4
|
1.0
|
CHA
|
A:CLA803
|
3.5
|
40.5
|
1.0
|
CG
|
A:MET688
|
3.5
|
32.8
|
1.0
|
CHC
|
A:CLA803
|
3.5
|
40.8
|
1.0
|
NE1
|
B:TRP588
|
3.7
|
28.7
|
1.0
|
CB
|
A:MET688
|
3.9
|
34.2
|
1.0
|
CE
|
A:MET688
|
4.0
|
31.0
|
1.0
|
C3D
|
A:CLA803
|
4.2
|
40.3
|
1.0
|
C2D
|
A:CLA803
|
4.2
|
41.2
|
1.0
|
C2C
|
A:CLA803
|
4.3
|
39.0
|
1.0
|
C3C
|
A:CLA803
|
4.3
|
37.5
|
1.0
|
CZ2
|
B:TRP588
|
4.4
|
29.3
|
1.0
|
C2B
|
A:CLA803
|
4.4
|
41.6
|
1.0
|
C3A
|
A:CLA803
|
4.4
|
41.4
|
1.0
|
C3B
|
A:CLA803
|
4.4
|
41.4
|
1.0
|
CE2
|
B:TRP588
|
4.4
|
29.7
|
1.0
|
C2A
|
A:CLA803
|
4.5
|
42.0
|
1.0
|
CH2
|
A:TRP697
|
4.8
|
34.7
|
1.0
|
CD1
|
B:TRP588
|
4.9
|
29.8
|
1.0
|
CBD
|
A:CLA803
|
5.0
|
39.8
|
1.0
|
|
Magnesium binding site 4 out
of 96 in 3pcq
Go back to
Magnesium Binding Sites List in 3pcq
Magnesium binding site 4 out
of 96 in the Femtosecond X-Ray Protein Nanocrystallography
 Mono view
 Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 4 of Femtosecond X-Ray Protein Nanocrystallography within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg804
b:47.6
occ:1.00
|
MG
|
A:CLA804
|
0.0
|
47.6
|
1.0
|
ND
|
A:CLA804
|
2.0
|
46.7
|
1.0
|
NB
|
A:CLA804
|
2.1
|
46.7
|
1.0
|
NC
|
A:CLA804
|
2.1
|
46.0
|
1.0
|
NA
|
A:CLA804
|
2.2
|
47.3
|
1.0
|
NE2
|
A:HIS52
|
2.4
|
43.9
|
1.0
|
C4D
|
A:CLA804
|
3.0
|
48.6
|
1.0
|
C1B
|
A:CLA804
|
3.1
|
47.7
|
1.0
|
C1D
|
A:CLA804
|
3.1
|
46.9
|
1.0
|
C1C
|
A:CLA804
|
3.1
|
46.1
|
1.0
|
C4C
|
A:CLA804
|
3.1
|
46.6
|
1.0
|
C4A
|
A:CLA804
|
3.1
|
48.6
|
1.0
|
C4B
|
A:CLA804
|
3.1
|
47.5
|
1.0
|
C1A
|
A:CLA804
|
3.2
|
49.3
|
1.0
|
CE1
|
A:HIS52
|
3.3
|
43.0
|
1.0
|
CHB
|
A:CLA804
|
3.4
|
47.7
|
1.0
|
CD2
|
A:HIS52
|
3.4
|
42.0
|
1.0
|
CHD
|
A:CLA804
|
3.5
|
46.5
|
1.0
|
CHC
|
A:CLA804
|
3.5
|
46.7
|
1.0
|
CHA
|
A:CLA804
|
3.5
|
49.3
|
1.0
|
CG
|
J:PRO12
|
4.0
|
52.0
|
1.0
|
CB
|
J:PRO12
|
4.0
|
52.0
|
1.0
|
C3D
|
A:CLA804
|
4.2
|
48.9
|
1.0
|
C2D
|
A:CLA804
|
4.3
|
47.8
|
1.0
|
C2B
|
A:CLA804
|
4.3
|
47.5
|
1.0
|
C2C
|
A:CLA804
|
4.3
|
47.2
|
1.0
|
C3C
|
A:CLA804
|
4.3
|
47.8
|
1.0
|
C3B
|
A:CLA804
|
4.4
|
47.9
|
1.0
|
C3A
|
A:CLA804
|
4.4
|
50.3
|
1.0
|
ND1
|
A:HIS52
|
4.5
|
42.6
|
1.0
|
C2A
|
A:CLA804
|
4.5
|
50.9
|
1.0
|
CG
|
A:HIS52
|
4.5
|
41.6
|
1.0
|
CD
|
J:PRO12
|
4.9
|
52.7
|
1.0
|
C39
|
J:BCR104
|
4.9
|
62.7
|
1.0
|
CBD
|
A:CLA804
|
5.0
|
51.3
|
1.0
|
|
Magnesium binding site 5 out
of 96 in 3pcq
Go back to
Magnesium Binding Sites List in 3pcq
Magnesium binding site 5 out
of 96 in the Femtosecond X-Ray Protein Nanocrystallography
 Mono view
 Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 5 of Femtosecond X-Ray Protein Nanocrystallography within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg805
b:43.5
occ:1.00
|
MG
|
A:CLA805
|
0.0
|
43.5
|
1.0
|
ND
|
A:CLA805
|
2.0
|
43.7
|
1.0
|
NC
|
A:CLA805
|
2.1
|
42.0
|
1.0
|
NB
|
A:CLA805
|
2.1
|
41.8
|
1.0
|
NA
|
A:CLA805
|
2.2
|
45.9
|
1.0
|
NE2
|
A:HIS56
|
2.4
|
49.5
|
1.0
|
C4D
|
A:CLA805
|
3.0
|
45.3
|
1.0
|
C1D
|
A:CLA805
|
3.1
|
43.2
|
1.0
|
C1B
|
A:CLA805
|
3.1
|
42.7
|
1.0
|
C1C
|
A:CLA805
|
3.1
|
41.5
|
1.0
|
C4C
|
A:CLA805
|
3.1
|
41.8
|
1.0
|
C4A
|
A:CLA805
|
3.1
|
46.5
|
1.0
|
C4B
|
A:CLA805
|
3.1
|
40.8
|
1.0
|
C1A
|
A:CLA805
|
3.2
|
48.3
|
1.0
|
CE1
|
A:HIS56
|
3.2
|
48.0
|
1.0
|
CHB
|
A:CLA805
|
3.4
|
44.8
|
1.0
|
CD2
|
A:HIS56
|
3.4
|
48.8
|
1.0
|
CHD
|
A:CLA805
|
3.4
|
41.9
|
1.0
|
CHC
|
A:CLA805
|
3.5
|
41.5
|
1.0
|
CHA
|
A:CLA805
|
3.5
|
46.2
|
1.0
|
C3D
|
A:CLA805
|
4.2
|
45.4
|
1.0
|
C7
|
A:CLA812
|
4.2
|
66.0
|
1.0
|
C2D
|
A:CLA805
|
4.2
|
43.4
|
1.0
|
C2C
|
A:CLA805
|
4.3
|
41.1
|
1.0
|
C2B
|
A:CLA805
|
4.3
|
41.8
|
1.0
|
C3C
|
A:CLA805
|
4.3
|
40.5
|
1.0
|
C3B
|
A:CLA805
|
4.4
|
41.9
|
1.0
|
ND1
|
A:HIS56
|
4.4
|
48.3
|
1.0
|
C3A
|
A:CLA805
|
4.5
|
49.4
|
1.0
|
CG
|
A:HIS56
|
4.5
|
47.6
|
1.0
|
C2A
|
A:CLA805
|
4.5
|
51.1
|
1.0
|
CBB
|
A:CLA806
|
4.8
|
41.1
|
1.0
|
C6
|
A:CLA812
|
4.9
|
67.0
|
1.0
|
CBD
|
A:CLA805
|
5.0
|
47.6
|
1.0
|
C10
|
A:CLA812
|
5.0
|
66.7
|
1.0
|
|
Magnesium binding site 6 out
of 96 in 3pcq
Go back to
Magnesium Binding Sites List in 3pcq
Magnesium binding site 6 out
of 96 in the Femtosecond X-Ray Protein Nanocrystallography
 Mono view
 Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 6 of Femtosecond X-Ray Protein Nanocrystallography within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg806
b:38.0
occ:1.00
|
MG
|
A:CLA806
|
0.0
|
38.0
|
1.0
|
ND
|
A:CLA806
|
2.0
|
38.0
|
1.0
|
NC
|
A:CLA806
|
2.1
|
36.8
|
1.0
|
NB
|
A:CLA806
|
2.1
|
38.4
|
1.0
|
NA
|
A:CLA806
|
2.2
|
38.6
|
1.0
|
NE2
|
A:HIS76
|
2.4
|
44.1
|
1.0
|
C4D
|
A:CLA806
|
3.0
|
38.0
|
1.0
|
C4A
|
A:CLA806
|
3.1
|
39.7
|
1.0
|
C1D
|
A:CLA806
|
3.1
|
36.7
|
1.0
|
C1B
|
A:CLA806
|
3.1
|
38.1
|
1.0
|
C4C
|
A:CLA806
|
3.1
|
36.3
|
1.0
|
CD2
|
A:HIS76
|
3.1
|
44.5
|
1.0
|
C1C
|
A:CLA806
|
3.1
|
37.0
|
1.0
|
C4B
|
A:CLA806
|
3.1
|
38.6
|
1.0
|
C1A
|
A:CLA806
|
3.2
|
39.8
|
1.0
|
CMB
|
A:CLA831
|
3.3
|
41.9
|
1.0
|
CHB
|
A:CLA806
|
3.4
|
38.2
|
1.0
|
CHD
|
A:CLA806
|
3.5
|
36.3
|
1.0
|
CHA
|
A:CLA806
|
3.5
|
38.8
|
1.0
|
CHC
|
A:CLA806
|
3.5
|
38.4
|
1.0
|
CE1
|
A:HIS76
|
3.5
|
45.1
|
1.0
|
C3D
|
A:CLA806
|
4.2
|
38.1
|
1.0
|
CG2
|
A:ILE72
|
4.2
|
43.4
|
1.0
|
C2D
|
A:CLA806
|
4.3
|
36.8
|
1.0
|
CG
|
A:HIS76
|
4.3
|
45.5
|
1.0
|
C2C
|
A:CLA806
|
4.3
|
35.6
|
1.0
|
C3C
|
A:CLA806
|
4.3
|
35.4
|
1.0
|
C2B
|
A:CLA806
|
4.3
|
37.8
|
1.0
|
C3B
|
A:CLA806
|
4.4
|
38.5
|
1.0
|
C3A
|
A:CLA806
|
4.4
|
40.5
|
1.0
|
C2A
|
A:CLA806
|
4.4
|
40.9
|
1.0
|
ND1
|
A:HIS76
|
4.5
|
45.9
|
1.0
|
C2B
|
A:CLA831
|
4.8
|
43.0
|
1.0
|
CBD
|
A:CLA806
|
5.0
|
39.6
|
1.0
|
|
Magnesium binding site 7 out
of 96 in 3pcq
Go back to
Magnesium Binding Sites List in 3pcq
Magnesium binding site 7 out
of 96 in the Femtosecond X-Ray Protein Nanocrystallography
 Mono view
 Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 7 of Femtosecond X-Ray Protein Nanocrystallography within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg807
b:42.4
occ:1.00
|
MG
|
A:CLA807
|
0.0
|
42.4
|
1.0
|
ND
|
A:CLA807
|
2.0
|
42.9
|
1.0
|
NC
|
A:CLA807
|
2.1
|
43.1
|
1.0
|
NB
|
A:CLA807
|
2.1
|
42.5
|
1.0
|
NA
|
A:CLA807
|
2.2
|
43.8
|
1.0
|
NE2
|
A:HIS79
|
2.4
|
39.3
|
1.0
|
C4D
|
A:CLA807
|
3.0
|
43.4
|
1.0
|
C1D
|
A:CLA807
|
3.1
|
42.6
|
1.0
|
C1B
|
A:CLA807
|
3.1
|
42.4
|
1.0
|
C4A
|
A:CLA807
|
3.1
|
43.6
|
1.0
|
C1C
|
A:CLA807
|
3.1
|
42.2
|
1.0
|
C4C
|
A:CLA807
|
3.1
|
42.5
|
1.0
|
C4B
|
A:CLA807
|
3.1
|
41.0
|
1.0
|
C1A
|
A:CLA807
|
3.2
|
44.3
|
1.0
|
CD2
|
A:HIS79
|
3.3
|
39.5
|
1.0
|
CE1
|
A:HIS79
|
3.3
|
39.1
|
1.0
|
CHB
|
A:CLA807
|
3.4
|
42.8
|
1.0
|
CHD
|
A:CLA807
|
3.5
|
42.2
|
1.0
|
CHC
|
A:CLA807
|
3.5
|
42.1
|
1.0
|
CHA
|
A:CLA807
|
3.5
|
43.9
|
1.0
|
C16
|
A:CLA807
|
3.8
|
43.8
|
1.0
|
C3D
|
A:CLA807
|
4.2
|
42.7
|
1.0
|
C2D
|
A:CLA807
|
4.2
|
42.2
|
1.0
|
C2B
|
A:CLA807
|
4.4
|
41.0
|
1.0
|
C2C
|
A:CLA807
|
4.4
|
41.5
|
1.0
|
C3C
|
A:CLA807
|
4.4
|
41.8
|
1.0
|
C3B
|
A:CLA807
|
4.4
|
40.1
|
1.0
|
C17
|
A:CLA807
|
4.4
|
44.7
|
1.0
|
C3A
|
A:CLA807
|
4.4
|
44.5
|
1.0
|
ND1
|
A:HIS79
|
4.5
|
39.1
|
1.0
|
CG
|
A:HIS79
|
4.5
|
40.9
|
1.0
|
C2A
|
A:CLA807
|
4.5
|
45.0
|
1.0
|
CMA
|
A:CLA806
|
4.7
|
39.2
|
1.0
|
C18
|
A:CLA807
|
4.9
|
46.0
|
1.0
|
CBD
|
A:CLA807
|
4.9
|
44.6
|
1.0
|
|
Magnesium binding site 8 out
of 96 in 3pcq
Go back to
Magnesium Binding Sites List in 3pcq
Magnesium binding site 8 out
of 96 in the Femtosecond X-Ray Protein Nanocrystallography
 Mono view
 Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 8 of Femtosecond X-Ray Protein Nanocrystallography within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg808
b:57.7
occ:1.00
|
MG
|
A:CLA808
|
0.0
|
57.7
|
1.0
|
ND
|
A:CLA808
|
2.0
|
58.1
|
1.0
|
NB
|
A:CLA808
|
2.1
|
58.0
|
1.0
|
NC
|
A:CLA808
|
2.1
|
58.6
|
1.0
|
NA
|
A:CLA808
|
2.2
|
59.6
|
1.0
|
NE2
|
A:HIS93
|
2.3
|
48.5
|
1.0
|
C4D
|
A:CLA808
|
3.0
|
57.9
|
1.0
|
C1D
|
A:CLA808
|
3.1
|
57.8
|
1.0
|
C1B
|
A:CLA808
|
3.1
|
57.8
|
1.0
|
C1C
|
A:CLA808
|
3.1
|
58.4
|
1.0
|
C4C
|
A:CLA808
|
3.1
|
58.2
|
1.0
|
C4A
|
A:CLA808
|
3.1
|
59.9
|
1.0
|
C4B
|
A:CLA808
|
3.1
|
57.4
|
1.0
|
C1A
|
A:CLA808
|
3.2
|
60.0
|
1.0
|
CE1
|
A:HIS93
|
3.2
|
48.7
|
1.0
|
CD2
|
A:HIS93
|
3.3
|
48.9
|
1.0
|
CHB
|
A:CLA808
|
3.4
|
59.0
|
1.0
|
CHD
|
A:CLA808
|
3.5
|
57.7
|
1.0
|
CHA
|
A:CLA808
|
3.5
|
58.8
|
1.0
|
CHC
|
A:CLA808
|
3.5
|
58.2
|
1.0
|
C3D
|
A:CLA808
|
4.2
|
58.2
|
1.0
|
C2D
|
A:CLA808
|
4.3
|
58.6
|
1.0
|
C2B
|
A:CLA808
|
4.4
|
57.5
|
1.0
|
C2C
|
A:CLA808
|
4.4
|
58.2
|
1.0
|
C3C
|
A:CLA808
|
4.4
|
59.0
|
1.0
|
C3B
|
A:CLA808
|
4.4
|
57.3
|
1.0
|
ND1
|
A:HIS93
|
4.4
|
48.9
|
1.0
|
CG
|
A:HIS93
|
4.5
|
49.5
|
1.0
|
C3A
|
A:CLA808
|
4.5
|
61.0
|
1.0
|
C2A
|
A:CLA808
|
4.5
|
61.8
|
1.0
|
CBD
|
A:CLA808
|
5.0
|
58.2
|
1.0
|
|
Magnesium binding site 9 out
of 96 in 3pcq
Go back to
Magnesium Binding Sites List in 3pcq
Magnesium binding site 9 out
of 96 in the Femtosecond X-Ray Protein Nanocrystallography
 Mono view
 Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 9 of Femtosecond X-Ray Protein Nanocrystallography within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg809
b:38.0
occ:1.00
|
MG
|
A:CLA809
|
0.0
|
38.0
|
1.0
|
ND
|
A:CLA809
|
2.0
|
37.2
|
1.0
|
NC
|
A:CLA809
|
2.1
|
34.3
|
1.0
|
NB
|
A:CLA809
|
2.1
|
35.2
|
1.0
|
OE1
|
A:GLN115
|
2.1
|
57.0
|
1.0
|
NA
|
A:CLA809
|
2.2
|
38.0
|
1.0
|
C4D
|
A:CLA809
|
3.0
|
37.9
|
1.0
|
C1C
|
A:CLA809
|
3.1
|
34.6
|
1.0
|
CD
|
A:GLN115
|
3.1
|
55.3
|
1.0
|
C1B
|
A:CLA809
|
3.1
|
35.9
|
1.0
|
C1D
|
A:CLA809
|
3.1
|
36.9
|
1.0
|
C4C
|
A:CLA809
|
3.1
|
34.4
|
1.0
|
C4A
|
A:CLA809
|
3.1
|
39.5
|
1.0
|
C4B
|
A:CLA809
|
3.1
|
35.1
|
1.0
|
C1A
|
A:CLA809
|
3.2
|
41.0
|
1.0
|
CHB
|
A:CLA809
|
3.4
|
37.3
|
1.0
|
NE2
|
A:GLN115
|
3.4
|
53.6
|
1.0
|
CHD
|
A:CLA809
|
3.5
|
35.3
|
1.0
|
CHC
|
A:CLA809
|
3.5
|
35.7
|
1.0
|
CHA
|
A:CLA809
|
3.5
|
39.7
|
1.0
|
C4
|
A:CLA829
|
4.2
|
70.7
|
1.0
|
C3D
|
A:CLA809
|
4.2
|
37.0
|
1.0
|
C2D
|
A:CLA809
|
4.3
|
36.4
|
1.0
|
C6
|
A:CLA829
|
4.3
|
74.0
|
1.0
|
C2C
|
A:CLA809
|
4.3
|
34.0
|
1.0
|
C3C
|
A:CLA809
|
4.3
|
34.0
|
1.0
|
C2B
|
A:CLA809
|
4.3
|
35.9
|
1.0
|
C3B
|
A:CLA809
|
4.4
|
35.9
|
1.0
|
C3A
|
A:CLA809
|
4.4
|
41.3
|
1.0
|
CG
|
A:GLN115
|
4.5
|
54.2
|
1.0
|
C2A
|
A:CLA809
|
4.5
|
43.5
|
1.0
|
CB
|
A:GLN115
|
4.9
|
52.3
|
1.0
|
CBD
|
A:CLA809
|
5.0
|
41.1
|
1.0
|
|
Magnesium binding site 10 out
of 96 in 3pcq
Go back to
Magnesium Binding Sites List in 3pcq
Magnesium binding site 10 out
of 96 in the Femtosecond X-Ray Protein Nanocrystallography
 Mono view
 Stereo pair view
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A full contact list of Magnesium with other atoms in the Mg binding
site number 10 of Femtosecond X-Ray Protein Nanocrystallography within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg810
b:40.5
occ:1.00
|
MG
|
A:CLA810
|
0.0
|
40.5
|
1.0
|
ND
|
A:CLA810
|
2.0
|
39.5
|
1.0
|
NB
|
A:CLA810
|
2.1
|
40.0
|
1.0
|
OE1
|
A:GLN123
|
2.1
|
51.5
|
1.0
|
NC
|
A:CLA810
|
2.1
|
39.9
|
1.0
|
NA
|
A:CLA810
|
2.2
|
40.8
|
1.0
|
C4D
|
A:CLA810
|
2.9
|
41.3
|
1.0
|
C1D
|
A:CLA810
|
3.1
|
40.4
|
1.0
|
C1B
|
A:CLA810
|
3.1
|
41.5
|
1.0
|
C4C
|
A:CLA810
|
3.1
|
39.3
|
1.0
|
C4A
|
A:CLA810
|
3.1
|
42.9
|
1.0
|
C4B
|
A:CLA810
|
3.1
|
40.4
|
1.0
|
C1C
|
A:CLA810
|
3.1
|
39.2
|
1.0
|
CD
|
A:GLN123
|
3.2
|
50.6
|
1.0
|
C1A
|
A:CLA810
|
3.2
|
42.6
|
1.0
|
CHB
|
A:CLA810
|
3.4
|
41.6
|
1.0
|
CHD
|
A:CLA810
|
3.4
|
40.5
|
1.0
|
CHA
|
A:CLA810
|
3.5
|
42.4
|
1.0
|
CHC
|
A:CLA810
|
3.5
|
39.8
|
1.0
|
C19
|
A:CLA829
|
3.6
|
75.3
|
1.0
|
NE2
|
A:GLN123
|
3.7
|
48.6
|
1.0
|
C3D
|
A:CLA810
|
4.2
|
41.9
|
1.0
|
C2D
|
A:CLA810
|
4.2
|
41.1
|
1.0
|
C2B
|
A:CLA810
|
4.3
|
41.0
|
1.0
|
C3B
|
A:CLA810
|
4.4
|
40.5
|
1.0
|
C3C
|
A:CLA810
|
4.4
|
40.1
|
1.0
|
C2C
|
A:CLA810
|
4.4
|
39.0
|
1.0
|
C18
|
A:CLA829
|
4.4
|
74.9
|
1.0
|
CG
|
A:GLN123
|
4.4
|
50.1
|
1.0
|
C3A
|
A:CLA810
|
4.5
|
43.8
|
1.0
|
C2A
|
A:CLA810
|
4.5
|
44.4
|
1.0
|
CB
|
A:GLN123
|
4.5
|
49.5
|
1.0
|
CBD
|
A:CLA810
|
4.9
|
43.3
|
1.0
|
|
Reference:
H.N.Chapman,
P.Fromme,
A.Barty,
T.A.White,
R.A.Kirian,
A.Aquila,
M.S.Hunter,
J.Schulz,
D.P.Deponte,
U.Weierstall,
R.B.Doak,
F.R.Maia,
A.V.Martin,
I.Schlichting,
L.Lomb,
N.Coppola,
R.L.Shoeman,
S.W.Epp,
R.Hartmann,
D.Rolles,
A.Rudenko,
L.Foucar,
N.Kimmel,
G.Weidenspointner,
P.Holl,
M.Liang,
M.Barthelmess,
C.Caleman,
S.Boutet,
M.J.Bogan,
J.Krzywinski,
C.Bostedt,
S.Bajt,
L.Gumprecht,
B.Rudek,
B.Erk,
C.Schmidt,
A.Homke,
C.Reich,
D.Pietschner,
L.Struder,
G.Hauser,
H.Gorke,
J.Ullrich,
S.Herrmann,
G.Schaller,
F.Schopper,
H.Soltau,
K.U.Kuhnel,
M.Messerschmidt,
J.D.Bozek,
S.P.Hau-Riege,
M.Frank,
C.Y.Hampton,
R.G.Sierra,
D.Starodub,
G.J.Williams,
J.Hajdu,
N.Timneanu,
M.M.Seibert,
J.Andreasson,
A.Rocker,
O.Jonsson,
M.Svenda,
S.Stern,
K.Nass,
R.Andritschke,
C.D.Schroter,
F.Krasniqi,
M.Bott,
K.E.Schmidt,
X.Wang,
I.Grotjohann,
J.M.Holton,
T.R.Barends,
R.Neutze,
S.Marchesini,
R.Fromme,
S.Schorb,
D.Rupp,
M.Adolph,
T.Gorkhover,
I.Andersson,
H.Hirsemann,
G.Potdevin,
H.Graafsma,
B.Nilsson,
J.C.Spence.
Femtosecond X-Ray Protein Nanocrystallography. Nature V. 470 73 2011.
ISSN: ISSN 0028-0836
PubMed: 21293373
DOI: 10.1038/NATURE09750
Page generated: Thu Aug 15 09:10:17 2024
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