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- PDB-3e1o: Crystal structure of E. coli Bacterioferritin (BFR) with two ZN(I... -

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Open data

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Basic information

Entry

Database: PDB / ID: 3e1o

Title

Crystal structure of E. coli Bacterioferritin (BFR) with two ZN(II) ION sites at the Ferroxidase centre (ZN-BFR).

Components

BACTERIOFERRITIN

Keywords

METAL BINDING PROTEIN / BACTERIOFERRITIN. RHOMBIC DODECAHEDRAL SUPERSTRUCTURE. / HEME / IRON / IRON STORAGE / METAL-BINDING

Function / homology

Function and homology information

iron ion sequestering activity / ferroxidase / ferroxidase activity / ferric iron binding / iron ion transport / intracellular iron ion homeostasis / oxidoreductase activity / iron ion binding / heme binding / protein homodimerization activity ...
Similarity search - Function

Biological species

ESCHERICHIA COLI (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.95 Å

Authors

Crow, A. / Lawson, T. / Lewin, A. / Moore, G.R. / Le Brun, N.

Citation

Journal: J.Am.Chem.Soc. / Year: 2009
Title: Structural basis for iron mineralization by bacterioferritin
Authors: Crow, A. / Lawson, T.L. / Lewin, A. / Moore, G.R. / Le Brun, N.E.

History

Deposition	Aug 4, 2008	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 5, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Aug 30, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Remark 650

HELIX DETERMINATION METHOD: AUTHOR

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	3e1o.cif.gz	399.3 KB	Display	PDBx/mmCIF format
PDB format	pdb3e1o.ent.gz	326.8 KB	Display	PDB format
PDBx/mmJSON format	3e1o.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/e1/3e1o ftp://data.pdbj.org/pub/pdb/validation_reports/e1/3e1o	HTTPS FTP

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Related structure data

Related structure data	3e1jC 3e1lC 3e1mC 3e1nC 3e1pC 2qp7 PDB Unreleased entryS 3e1q C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4toa-d 3is8-d 4xkt-1 5d8o-1 5d8y-d 3e1n-1 3is7-d 2fl0-1 5d8q-1 3e1j-1 7k5e-1 5zur-1 3e1l-1 4tof-1 5d8r-1 6nlf-1 2y3q-1 7k5g-1 1nf4-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#35 - Nov 2002 Ferritin and Transferrin similarity (6) #114 - Jun 2009 Vaults similarity (1) #57 - Sep 2004 Catalase similarity (1)

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Assembly

Deposited unit

A: BACTERIOFERRITIN

B: BACTERIOFERRITIN

C: BACTERIOFERRITIN

D: BACTERIOFERRITIN

E: BACTERIOFERRITIN

F: BACTERIOFERRITIN

G: BACTERIOFERRITIN

H: BACTERIOFERRITIN

I: BACTERIOFERRITIN

J: BACTERIOFERRITIN

K: BACTERIOFERRITIN

L: BACTERIOFERRITIN

hetero molecules

229 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

A: BACTERIOFERRITIN

B: BACTERIOFERRITIN

C: BACTERIOFERRITIN

D: BACTERIOFERRITIN

E: BACTERIOFERRITIN

F: BACTERIOFERRITIN

G: BACTERIOFERRITIN

H: BACTERIOFERRITIN

I: BACTERIOFERRITIN

J: BACTERIOFERRITIN

K: BACTERIOFERRITIN

L: BACTERIOFERRITIN

hetero molecules

A: BACTERIOFERRITIN

B: BACTERIOFERRITIN

C: BACTERIOFERRITIN

D: BACTERIOFERRITIN

E: BACTERIOFERRITIN

F: BACTERIOFERRITIN

G: BACTERIOFERRITIN

H: BACTERIOFERRITIN

I: BACTERIOFERRITIN

J: BACTERIOFERRITIN

K: BACTERIOFERRITIN

L: BACTERIOFERRITIN

hetero molecules

defined by author&software
458 kDa, 24 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	207.867, 207.867, 142.432
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	94
Space group name H-M	P4₂2₁2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	1	C
4	1	D
5	1	E
6	1	F
7	1	G
8	1	H
9	1	I
10	1	J
11	1	K
12	1	L
13	1	A
14	1	B
15	1	C
16	1	D
17	1	E
18	1	F
19	1	G
20	1	H
21	1	I
22	1	J
23	1	K
24	1	L
25	1	A
26	1	B
27	1	C
28	1	D
29	1	E
30	1	F
31	1	G
32	1	H
33	1	I
34	1	J
35	1	K
36	1	L
37	1	A
38	1	B
39	1	C
40	1	D
41	1	E
42	1	F
43	1	G
44	1	H
45	1	I
46	1	J
47	1	K
48	1	L
1	2	B
2	2	A
3	2	C
4	2	D
5	2	E
6	2	F
7	2	G
8	2	H
9	2	I
10	2	J
11	2	K
12	2	L
13	2	B
14	2	A
15	2	C
16	2	D
17	2	E
18	2	F
19	2	G
20	2	H
21	2	I
22	2	J
23	2	K
24	2	L
25	2	B
26	2	A
27	2	C
28	2	D
29	2	E
30	2	F
31	2	G
32	2	H
33	2	I
34	2	J
35	2	K
36	2	L
37	2	B
38	2	A
39	2	C
40	2	D
41	2	E
42	2	F
43	2	G
44	2	H
45	2	I
46	2	J
47	2	K
48	2	L
1	3	C
2	3	A
3	3	B
4	3	D
5	3	E
6	3	F
7	3	G
8	3	H
9	3	I
10	3	J
11	3	K
12	3	L
13	3	C
14	3	A
15	3	B
16	3	D
17	3	E
18	3	F
19	3	G
20	3	H
21	3	I
22	3	J
23	3	K
24	3	L
25	3	C
26	3	A
27	3	B
28	3	D
29	3	E
30	3	F
31	3	G
32	3	H
33	3	I
34	3	J
35	3	K
36	3	L
37	3	C
38	3	A
39	3	B
40	3	D
41	3	E
42	3	F
43	3	G
44	3	H
45	3	I
46	3	J
47	3	K
48	3	L
1	4	D
2	4	A
3	4	B
4	4	C
5	4	E
6	4	F
7	4	G
8	4	H
9	4	I
10	4	J
11	4	K
12	4	L
13	4	D
14	4	A
15	4	B
16	4	C
17	4	E
18	4	F
19	4	G
20	4	H
21	4	I
22	4	J
23	4	K
24	4	L
25	4	D
26	4	A
27	4	B
28	4	C
29	4	E
30	4	F
31	4	G
32	4	H
33	4	I
34	4	J
35	4	K
36	4	L
37	4	D
38	4	A
39	4	B
40	4	C
41	4	E
42	4	F
43	4	G
44	4	H
45	4	I
46	4	J
47	4	K
48	4	L
1	5	E
2	5	A
3	5	B
4	5	C
5	5	D
6	5	F
7	5	G
8	5	H
9	5	I
10	5	J
11	5	K
12	5	L
13	5	E
14	5	A
15	5	B
16	5	C
17	5	D
18	5	F
19	5	G
20	5	H
21	5	I
22	5	J
23	5	K
24	5	L
25	5	E
26	5	A
27	5	B
28	5	C
29	5	D
30	5	F
31	5	G
32	5	H
33	5	I
34	5	J
35	5	K
36	5	L
37	5	E
38	5	A
39	5	B
40	5	C
41	5	D
42	5	F
43	5	G
44	5	H
45	5	I
46	5	J
47	5	K
48	5	L
1	6	F
2	6	A
3	6	B
4	6	C
5	6	D
6	6	E
7	6	G
8	6	H
9	6	I
10	6	J
11	6	K
12	6	L
13	6	F
14	6	A
15	6	B
16	6	C
17	6	D
18	6	E
19	6	G
20	6	H
21	6	I
22	6	J
23	6	K
24	6	L
25	6	F
26	6	A
27	6	B
28	6	C
29	6	D
30	6	E
31	6	G
32	6	H
33	6	I
34	6	J
35	6	K
36	6	L
37	6	F
38	6	A
39	6	B
40	6	C
41	6	D
42	6	E
43	6	G
44	6	H
45	6	I
46	6	J
47	6	K
48	6	L
1	7	G
2	7	A
3	7	B
4	7	C
5	7	D
6	7	E
7	7	F
8	7	H
9	7	I
10	7	J
11	7	K
12	7	L
13	7	G
14	7	A
15	7	B
16	7	C
17	7	D
18	7	E
19	7	F
20	7	H
21	7	I
22	7	J
23	7	K
24	7	L
25	7	G
26	7	A
27	7	B
28	7	C
29	7	D
30	7	E
31	7	F
32	7	H
33	7	I
34	7	J
35	7	K
36	7	L
37	7	G
38	7	A
39	7	B
40	7	C
41	7	D
42	7	E
43	7	F
44	7	H
45	7	I
46	7	J
47	7	K
48	7	L
1	8	H
2	8	A
3	8	B
4	8	C
5	8	D
6	8	E
7	8	F
8	8	G
9	8	I
10	8	J
11	8	K
12	8	L
13	8	H
14	8	A
15	8	B
16	8	C
17	8	D
18	8	E
19	8	F
20	8	G
21	8	I
22	8	J
23	8	K
24	8	L
25	8	H
26	8	A
27	8	B
28	8	C
29	8	D
30	8	E
31	8	F
32	8	G
33	8	I
34	8	J
35	8	K
36	8	L
37	8	H
38	8	A
39	8	B
40	8	C
41	8	D
42	8	E
43	8	F
44	8	G
45	8	I
46	8	J
47	8	K
48	8	L
1	9	I
2	9	A
3	9	B
4	9	C
5	9	D
6	9	E
7	9	F
8	9	G
9	9	H
10	9	J
11	9	K
12	9	L
13	9	I
14	9	A
15	9	B
16	9	C
17	9	D
18	9	E
19	9	F
20	9	G
21	9	H
22	9	J
23	9	K
24	9	L
25	9	I
26	9	A
27	9	B
28	9	C
29	9	D
30	9	E
31	9	F
32	9	G
33	9	H
34	9	J
35	9	K
36	9	L
37	9	I
38	9	A
39	9	B
40	9	C
41	9	D
42	9	E
43	9	F
44	9	G
45	9	H
46	9	J
47	9	K
48	9	L
1	10	J
2	10	A
3	10	B
4	10	C
5	10	D
6	10	E
7	10	F
8	10	G
9	10	H
10	10	I
11	10	K
12	10	L
13	10	J
14	10	A
15	10	B
16	10	C
17	10	D
18	10	E
19	10	F
20	10	G
21	10	H
22	10	I
23	10	K
24	10	L
25	10	J
26	10	A
27	10	B
28	10	C
29	10	D
30	10	E
31	10	F
32	10	G
33	10	H
34	10	I
35	10	K
36	10	L
37	10	J
38	10	A
39	10	B
40	10	C
41	10	D
42	10	E
43	10	F
44	10	G
45	10	H
46	10	I
47	10	K
48	10	L
1	11	K
2	11	A
3	11	B
4	11	C
5	11	D
6	11	E
7	11	F
8	11	G
9	11	H
10	11	I
11	11	J
12	11	L
13	11	K
14	11	A
15	11	B
16	11	C
17	11	D
18	11	E
19	11	F
20	11	G
21	11	H
22	11	I
23	11	J
24	11	L
25	11	K
26	11	A
27	11	B
28	11	C
29	11	D
30	11	E
31	11	F
32	11	G
33	11	H
34	11	I
35	11	J
36	11	L
37	11	K
38	11	A
39	11	B
40	11	C
41	11	D
42	11	E
43	11	F
44	11	G
45	11	H
46	11	I
47	11	J
48	11	L
1	12	L
2	12	A
3	12	B
4	12	C
5	12	D
6	12	E
7	12	F
8	12	G
9	12	H
10	12	I
11	12	J
12	12	K
13	12	L
14	12	A
15	12	B
16	12	C
17	12	D
18	12	E
19	12	F
20	12	G
21	12	H
22	12	I
23	12	J
24	12	K
25	12	L
26	12	A
27	12	B
28	12	C
29	12	D
30	12	E
31	12	F
32	12	G
33	12	H
34	12	I
35	12	J
36	12	K
37	12	L
38	12	A
39	12	B
40	12	C
41	12	D
42	12	E
43	12	F
44	12	G
45	12	H
46	12	I
47	12	J
48	12	K
1	13	B
2	13	D
3	13	F
4	13	H
5	13	J
6	13	L
1	14	D
2	14	B
3	14	F
4	14	H
5	14	J
6	14	L
1	15	F
2	15	B
3	15	D
4	15	H
5	15	J
6	15	L
1	16	H
2	16	B
3	16	D
4	16	F
5	16	J
6	16	L
1	17	J
2	17	B
3	17	D
4	17	F
5	17	H
6	17	L
1	18	L
2	18	B
3	18	D
4	18	F
5	18	H
6	18	J

NCS domain segments:

Refine code: 1

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	MET	MET	ARG	ARG	A	A	1 - 102	1 - 102
2	1	1	MET	MET	ARG	ARG	B	B	1 - 102	1 - 102
3	1	1	MET	MET	ARG	ARG	C	C	1 - 102	1 - 102
4	1	1	MET	MET	ARG	ARG	D	D	1 - 102	1 - 102
5	1	1	MET	MET	ARG	ARG	E	E	1 - 102	1 - 102
6	1	1	MET	MET	ARG	ARG	F	F	1 - 102	1 - 102
7	1	1	MET	MET	ARG	ARG	G	G	1 - 102	1 - 102
8	1	1	MET	MET	ARG	ARG	H	H	1 - 102	1 - 102
9	1	1	MET	MET	ARG	ARG	I	I	1 - 102	1 - 102
10	1	1	MET	MET	ARG	ARG	J	J	1 - 102	1 - 102
11	1	1	MET	MET	ARG	ARG	K	K	1 - 102	1 - 102
12	1	1	MET	MET	ARG	ARG	L	L	1 - 102	1 - 102
13	2	1	ALA	ALA	GLU	GLU	A	A	104 - 156	104 - 156
14	2	1	ALA	ALA	GLU	GLU	B	B	104 - 156	104 - 156
15	2	1	ALA	ALA	GLU	GLU	C	C	104 - 156	104 - 156
16	2	1	ALA	ALA	GLU	GLU	D	D	104 - 156	104 - 156
17	2	1	ALA	ALA	GLU	GLU	E	E	104 - 156	104 - 156
18	2	1	ALA	ALA	GLU	GLU	F	F	104 - 156	104 - 156
19	2	1	ALA	ALA	GLU	GLU	G	G	104 - 156	104 - 156
20	2	1	ALA	ALA	GLU	GLU	H	H	104 - 156	104 - 156
21	2	1	ALA	ALA	GLU	GLU	I	I	104 - 156	104 - 156
22	2	1	ALA	ALA	GLU	GLU	J	J	104 - 156	104 - 156
23	2	1	ALA	ALA	GLU	GLU	K	K	104 - 156	104 - 156
24	2	1	ALA	ALA	GLU	GLU	L	L	104 - 156	104 - 156
25	3	1	SO4	SO4	SO4	SO4	A	M	250
26	3	1	SO4	SO4	SO4	SO4	B	R	250
27	3	1	SO4	SO4	SO4	SO4	C	U	250
28	3	1	SO4	SO4	SO4	SO4	D	Y	250
29	3	1	SO4	SO4	SO4	SO4	E	CA	250
30	3	1	SO4	SO4	SO4	SO4	F	GA	250
31	3	1	SO4	SO4	SO4	SO4	G	KA	250
32	3	1	SO4	SO4	SO4	SO4	H	OA	250
33	3	1	SO4	SO4	SO4	SO4	I	SA	250
34	3	1	SO4	SO4	SO4	SO4	J	WA	250
35	3	1	SO4	SO4	SO4	SO4	K	ZA	250
36	3	1	SO4	SO4	SO4	SO4	L	DB	250
37	4	1	ZN	ZN	ZN	ZN	A	N - O	300 - 301
38	4	1	ZN	ZN	ZN	ZN	B	S - T	300 - 301
39	4	1	ZN	ZN	ZN	ZN	C	V - W	300 - 301
40	4	1	ZN	ZN	ZN	ZN	D	Z - AA	300 - 301
41	4	1	ZN	ZN	ZN	ZN	E	DA - EA	300 - 301
42	4	1	ZN	ZN	ZN	ZN	F	HA - IA	300 - 301
43	4	1	ZN	ZN	ZN	ZN	G	LA - MA	300 - 301
44	4	1	ZN	ZN	ZN	ZN	H	PA - QA	300 - 301
45	4	1	ZN	ZN	ZN	ZN	I	TA - UA	300 - 301
46	4	1	ZN	ZN	ZN	ZN	J	XA - YA	300 - 301
47	4	1	ZN	ZN	ZN	ZN	K	AB - BB	300 - 301
48	4	1	ZN	ZN	ZN	ZN	L	EB - FB	300 - 301
1	1	2	MET	MET	ARG	ARG	B	B	1 - 102	1 - 102
2	1	2	MET	MET	ARG	ARG	A	A	1 - 102	1 - 102
3	1	2	MET	MET	ARG	ARG	C	C	1 - 102	1 - 102
4	1	2	MET	MET	ARG	ARG	D	D	1 - 102	1 - 102
5	1	2	MET	MET	ARG	ARG	E	E	1 - 102	1 - 102
6	1	2	MET	MET	ARG	ARG	F	F	1 - 102	1 - 102
7	1	2	MET	MET	ARG	ARG	G	G	1 - 102	1 - 102
8	1	2	MET	MET	ARG	ARG	H	H	1 - 102	1 - 102
9	1	2	MET	MET	ARG	ARG	I	I	1 - 102	1 - 102
10	1	2	MET	MET	ARG	ARG	J	J	1 - 102	1 - 102
11	1	2	MET	MET	ARG	ARG	K	K	1 - 102	1 - 102
12	1	2	MET	MET	ARG	ARG	L	L	1 - 102	1 - 102
13	2	2	ALA	ALA	GLU	GLU	B	B	104 - 156	104 - 156
14	2	2	ALA	ALA	GLU	GLU	A	A	104 - 156	104 - 156
15	2	2	ALA	ALA	GLU	GLU	C	C	104 - 156	104 - 156
16	2	2	ALA	ALA	GLU	GLU	D	D	104 - 156	104 - 156
17	2	2	ALA	ALA	GLU	GLU	E	E	104 - 156	104 - 156
18	2	2	ALA	ALA	GLU	GLU	F	F	104 - 156	104 - 156
19	2	2	ALA	ALA	GLU	GLU	G	G	104 - 156	104 - 156
20	2	2	ALA	ALA	GLU	GLU	H	H	104 - 156	104 - 156
21	2	2	ALA	ALA	GLU	GLU	I	I	104 - 156	104 - 156
22	2	2	ALA	ALA	GLU	GLU	J	J	104 - 156	104 - 156
23	2	2	ALA	ALA	GLU	GLU	K	K	104 - 156	104 - 156
24	2	2	ALA	ALA	GLU	GLU	L	L	104 - 156	104 - 156
25	3	2	SO4	SO4	SO4	SO4	B	R	250
26	3	2	SO4	SO4	SO4	SO4	A	M	250
27	3	2	SO4	SO4	SO4	SO4	C	U	250
28	3	2	SO4	SO4	SO4	SO4	D	Y	250
29	3	2	SO4	SO4	SO4	SO4	E	CA	250
30	3	2	SO4	SO4	SO4	SO4	F	GA	250
31	3	2	SO4	SO4	SO4	SO4	G	KA	250
32	3	2	SO4	SO4	SO4	SO4	H	OA	250
33	3	2	SO4	SO4	SO4	SO4	I	SA	250
34	3	2	SO4	SO4	SO4	SO4	J	WA	250
35	3	2	SO4	SO4	SO4	SO4	K	ZA	250
36	3	2	SO4	SO4	SO4	SO4	L	DB	250
37	4	2	ZN	ZN	ZN	ZN	B	S - T	300 - 301
38	4	2	ZN	ZN	ZN	ZN	A	N - O	300 - 301
39	4	2	ZN	ZN	ZN	ZN	C	V - W	300 - 301
40	4	2	ZN	ZN	ZN	ZN	D	Z - AA	300 - 301
41	4	2	ZN	ZN	ZN	ZN	E	DA - EA	300 - 301
42	4	2	ZN	ZN	ZN	ZN	F	HA - IA	300 - 301
43	4	2	ZN	ZN	ZN	ZN	G	LA - MA	300 - 301
44	4	2	ZN	ZN	ZN	ZN	H	PA - QA	300 - 301
45	4	2	ZN	ZN	ZN	ZN	I	TA - UA	300 - 301
46	4	2	ZN	ZN	ZN	ZN	J	XA - YA	300 - 301
47	4	2	ZN	ZN	ZN	ZN	K	AB - BB	300 - 301
48	4	2	ZN	ZN	ZN	ZN	L	EB - FB	300 - 301
1	1	3	MET	MET	ARG	ARG	C	C	1 - 102	1 - 102
2	1	3	MET	MET	ARG	ARG	A	A	1 - 102	1 - 102
3	1	3	MET	MET	ARG	ARG	B	B	1 - 102	1 - 102
4	1	3	MET	MET	ARG	ARG	D	D	1 - 102	1 - 102
5	1	3	MET	MET	ARG	ARG	E	E	1 - 102	1 - 102
6	1	3	MET	MET	ARG	ARG	F	F	1 - 102	1 - 102
7	1	3	MET	MET	ARG	ARG	G	G	1 - 102	1 - 102
8	1	3	MET	MET	ARG	ARG	H	H	1 - 102	1 - 102
9	1	3	MET	MET	ARG	ARG	I	I	1 - 102	1 - 102
10	1	3	MET	MET	ARG	ARG	J	J	1 - 102	1 - 102
11	1	3	MET	MET	ARG	ARG	K	K	1 - 102	1 - 102
12	1	3	MET	MET	ARG	ARG	L	L	1 - 102	1 - 102
13	2	3	ALA	ALA	GLU	GLU	C	C	104 - 156	104 - 156
14	2	3	ALA	ALA	GLU	GLU	A	A	104 - 156	104 - 156
15	2	3	ALA	ALA	GLU	GLU	B	B	104 - 156	104 - 156
16	2	3	ALA	ALA	GLU	GLU	D	D	104 - 156	104 - 156
17	2	3	ALA	ALA	GLU	GLU	E	E	104 - 156	104 - 156
18	2	3	ALA	ALA	GLU	GLU	F	F	104 - 156	104 - 156
19	2	3	ALA	ALA	GLU	GLU	G	G	104 - 156	104 - 156
20	2	3	ALA	ALA	GLU	GLU	H	H	104 - 156	104 - 156
21	2	3	ALA	ALA	GLU	GLU	I	I	104 - 156	104 - 156
22	2	3	ALA	ALA	GLU	GLU	J	J	104 - 156	104 - 156
23	2	3	ALA	ALA	GLU	GLU	K	K	104 - 156	104 - 156
24	2	3	ALA	ALA	GLU	GLU	L	L	104 - 156	104 - 156
25	3	3	SO4	SO4	SO4	SO4	C	U	250
26	3	3	SO4	SO4	SO4	SO4	A	M	250
27	3	3	SO4	SO4	SO4	SO4	B	R	250
28	3	3	SO4	SO4	SO4	SO4	D	Y	250
29	3	3	SO4	SO4	SO4	SO4	E	CA	250
30	3	3	SO4	SO4	SO4	SO4	F	GA	250
31	3	3	SO4	SO4	SO4	SO4	G	KA	250
32	3	3	SO4	SO4	SO4	SO4	H	OA	250
33	3	3	SO4	SO4	SO4	SO4	I	SA	250
34	3	3	SO4	SO4	SO4	SO4	J	WA	250
35	3	3	SO4	SO4	SO4	SO4	K	ZA	250
36	3	3	SO4	SO4	SO4	SO4	L	DB	250
37	4	3	ZN	ZN	ZN	ZN	C	V - W	300 - 301
38	4	3	ZN	ZN	ZN	ZN	A	N - O	300 - 301
39	4	3	ZN	ZN	ZN	ZN	B	S - T	300 - 301
40	4	3	ZN	ZN	ZN	ZN	D	Z - AA	300 - 301
41	4	3	ZN	ZN	ZN	ZN	E	DA - EA	300 - 301
42	4	3	ZN	ZN	ZN	ZN	F	HA - IA	300 - 301
43	4	3	ZN	ZN	ZN	ZN	G	LA - MA	300 - 301
44	4	3	ZN	ZN	ZN	ZN	H	PA - QA	300 - 301
45	4	3	ZN	ZN	ZN	ZN	I	TA - UA	300 - 301
46	4	3	ZN	ZN	ZN	ZN	J	XA - YA	300 - 301
47	4	3	ZN	ZN	ZN	ZN	K	AB - BB	300 - 301
48	4	3	ZN	ZN	ZN	ZN	L	EB - FB	300 - 301
1	1	4	MET	MET	ARG	ARG	D	D	1 - 102	1 - 102
2	1	4	MET	MET	ARG	ARG	A	A	1 - 102	1 - 102
3	1	4	MET	MET	ARG	ARG	B	B	1 - 102	1 - 102
4	1	4	MET	MET	ARG	ARG	C	C	1 - 102	1 - 102
5	1	4	MET	MET	ARG	ARG	E	E	1 - 102	1 - 102
6	1	4	MET	MET	ARG	ARG	F	F	1 - 102	1 - 102
7	1	4	MET	MET	ARG	ARG	G	G	1 - 102	1 - 102
8	1	4	MET	MET	ARG	ARG	H	H	1 - 102	1 - 102
9	1	4	MET	MET	ARG	ARG	I	I	1 - 102	1 - 102
10	1	4	MET	MET	ARG	ARG	J	J	1 - 102	1 - 102
11	1	4	MET	MET	ARG	ARG	K	K	1 - 102	1 - 102
12	1	4	MET	MET	ARG	ARG	L	L	1 - 102	1 - 102
13	2	4	ALA	ALA	GLU	GLU	D	D	104 - 156	104 - 156
14	2	4	ALA	ALA	GLU	GLU	A	A	104 - 156	104 - 156
15	2	4	ALA	ALA	GLU	GLU	B	B	104 - 156	104 - 156
16	2	4	ALA	ALA	GLU	GLU	C	C	104 - 156	104 - 156
17	2	4	ALA	ALA	GLU	GLU	E	E	104 - 156	104 - 156
18	2	4	ALA	ALA	GLU	GLU	F	F	104 - 156	104 - 156
19	2	4	ALA	ALA	GLU	GLU	G	G	104 - 156	104 - 156
20	2	4	ALA	ALA	GLU	GLU	H	H	104 - 156	104 - 156
21	2	4	ALA	ALA	GLU	GLU	I	I	104 - 156	104 - 156
22	2	4	ALA	ALA	GLU	GLU	J	J	104 - 156	104 - 156
23	2	4	ALA	ALA	GLU	GLU	K	K	104 - 156	104 - 156
24	2	4	ALA	ALA	GLU	GLU	L	L	104 - 156	104 - 156
25	3	4	SO4	SO4	SO4	SO4	D	Y	250
26	3	4	SO4	SO4	SO4	SO4	A	M	250
27	3	4	SO4	SO4	SO4	SO4	B	R	250
28	3	4	SO4	SO4	SO4	SO4	C	U	250
29	3	4	SO4	SO4	SO4	SO4	E	CA	250
30	3	4	SO4	SO4	SO4	SO4	F	GA	250
31	3	4	SO4	SO4	SO4	SO4	G	KA	250
32	3	4	SO4	SO4	SO4	SO4	H	OA	250
33	3	4	SO4	SO4	SO4	SO4	I	SA	250
34	3	4	SO4	SO4	SO4	SO4	J	WA	250
35	3	4	SO4	SO4	SO4	SO4	K	ZA	250
36	3	4	SO4	SO4	SO4	SO4	L	DB	250
37	4	4	ZN	ZN	ZN	ZN	D	Z - AA	300 - 301
38	4	4	ZN	ZN	ZN	ZN	A	N - O	300 - 301
39	4	4	ZN	ZN	ZN	ZN	B	S - T	300 - 301
40	4	4	ZN	ZN	ZN	ZN	C	V - W	300 - 301
41	4	4	ZN	ZN	ZN	ZN	E	DA - EA	300 - 301
42	4	4	ZN	ZN	ZN	ZN	F	HA - IA	300 - 301
43	4	4	ZN	ZN	ZN	ZN	G	LA - MA	300 - 301
44	4	4	ZN	ZN	ZN	ZN	H	PA - QA	300 - 301
45	4	4	ZN	ZN	ZN	ZN	I	TA - UA	300 - 301
46	4	4	ZN	ZN	ZN	ZN	J	XA - YA	300 - 301
47	4	4	ZN	ZN	ZN	ZN	K	AB - BB	300 - 301
48	4	4	ZN	ZN	ZN	ZN	L	EB - FB	300 - 301
1	1	5	MET	MET	ARG	ARG	E	E	1 - 102	1 - 102
2	1	5	MET	MET	ARG	ARG	A	A	1 - 102	1 - 102
3	1	5	MET	MET	ARG	ARG	B	B	1 - 102	1 - 102
4	1	5	MET	MET	ARG	ARG	C	C	1 - 102	1 - 102
5	1	5	MET	MET	ARG	ARG	D	D	1 - 102	1 - 102
6	1	5	MET	MET	ARG	ARG	F	F	1 - 102	1 - 102
7	1	5	MET	MET	ARG	ARG	G	G	1 - 102	1 - 102
8	1	5	MET	MET	ARG	ARG	H	H	1 - 102	1 - 102
9	1	5	MET	MET	ARG	ARG	I	I	1 - 102	1 - 102
10	1	5	MET	MET	ARG	ARG	J	J	1 - 102	1 - 102
11	1	5	MET	MET	ARG	ARG	K	K	1 - 102	1 - 102
12	1	5	MET	MET	ARG	ARG	L	L	1 - 102	1 - 102
13	2	5	ALA	ALA	GLU	GLU	E	E	104 - 156	104 - 156
14	2	5	ALA	ALA	GLU	GLU	A	A	104 - 156	104 - 156
15	2	5	ALA	ALA	GLU	GLU	B	B	104 - 156	104 - 156
16	2	5	ALA	ALA	GLU	GLU	C	C	104 - 156	104 - 156
17	2	5	ALA	ALA	GLU	GLU	D	D	104 - 156	104 - 156
18	2	5	ALA	ALA	GLU	GLU	F	F	104 - 156	104 - 156
19	2	5	ALA	ALA	GLU	GLU	G	G	104 - 156	104 - 156
20	2	5	ALA	ALA	GLU	GLU	H	H	104 - 156	104 - 156
21	2	5	ALA	ALA	GLU	GLU	I	I	104 - 156	104 - 156
22	2	5	ALA	ALA	GLU	GLU	J	J	104 - 156	104 - 156
23	2	5	ALA	ALA	GLU	GLU	K	K	104 - 156	104 - 156
24	2	5	ALA	ALA	GLU	GLU	L	L	104 - 156	104 - 156
25	3	5	SO4	SO4	SO4	SO4	E	CA	250
26	3	5	SO4	SO4	SO4	SO4	A	M	250
27	3	5	SO4	SO4	SO4	SO4	B	R	250
28	3	5	SO4	SO4	SO4	SO4	C	U	250
29	3	5	SO4	SO4	SO4	SO4	D	Y	250
30	3	5	SO4	SO4	SO4	SO4	F	GA	250
31	3	5	SO4	SO4	SO4	SO4	G	KA	250
32	3	5	SO4	SO4	SO4	SO4	H	OA	250
33	3	5	SO4	SO4	SO4	SO4	I	SA	250
34	3	5	SO4	SO4	SO4	SO4	J	WA	250
35	3	5	SO4	SO4	SO4	SO4	K	ZA	250
36	3	5	SO4	SO4	SO4	SO4	L	DB	250
37	4	5	ZN	ZN	ZN	ZN	E	DA - EA	300 - 301
38	4	5	ZN	ZN	ZN	ZN	A	N - O	300 - 301
39	4	5	ZN	ZN	ZN	ZN	B	S - T	300 - 301
40	4	5	ZN	ZN	ZN	ZN	C	V - W	300 - 301
41	4	5	ZN	ZN	ZN	ZN	D	Z - AA	300 - 301
42	4	5	ZN	ZN	ZN	ZN	F	HA - IA	300 - 301
43	4	5	ZN	ZN	ZN	ZN	G	LA - MA	300 - 301
44	4	5	ZN	ZN	ZN	ZN	H	PA - QA	300 - 301
45	4	5	ZN	ZN	ZN	ZN	I	TA - UA	300 - 301
46	4	5	ZN	ZN	ZN	ZN	J	XA - YA	300 - 301
47	4	5	ZN	ZN	ZN	ZN	K	AB - BB	300 - 301
48	4	5	ZN	ZN	ZN	ZN	L	EB - FB	300 - 301
1	1	6	MET	MET	ARG	ARG	F	F	1 - 102	1 - 102
2	1	6	MET	MET	ARG	ARG	A	A	1 - 102	1 - 102
3	1	6	MET	MET	ARG	ARG	B	B	1 - 102	1 - 102
4	1	6	MET	MET	ARG	ARG	C	C	1 - 102	1 - 102
5	1	6	MET	MET	ARG	ARG	D	D	1 - 102	1 - 102
6	1	6	MET	MET	ARG	ARG	E	E	1 - 102	1 - 102
7	1	6	MET	MET	ARG	ARG	G	G	1 - 102	1 - 102
8	1	6	MET	MET	ARG	ARG	H	H	1 - 102	1 - 102
9	1	6	MET	MET	ARG	ARG	I	I	1 - 102	1 - 102
10	1	6	MET	MET	ARG	ARG	J	J	1 - 102	1 - 102
11	1	6	MET	MET	ARG	ARG	K	K	1 - 102	1 - 102
12	1	6	MET	MET	ARG	ARG	L	L	1 - 102	1 - 102
13	2	6	ALA	ALA	GLU	GLU	F	F	104 - 156	104 - 156
14	2	6	ALA	ALA	GLU	GLU	A	A	104 - 156	104 - 156
15	2	6	ALA	ALA	GLU	GLU	B	B	104 - 156	104 - 156
16	2	6	ALA	ALA	GLU	GLU	C	C	104 - 156	104 - 156
17	2	6	ALA	ALA	GLU	GLU	D	D	104 - 156	104 - 156
18	2	6	ALA	ALA	GLU	GLU	E	E	104 - 156	104 - 156
19	2	6	ALA	ALA	GLU	GLU	G	G	104 - 156	104 - 156
20	2	6	ALA	ALA	GLU	GLU	H	H	104 - 156	104 - 156
21	2	6	ALA	ALA	GLU	GLU	I	I	104 - 156	104 - 156
22	2	6	ALA	ALA	GLU	GLU	J	J	104 - 156	104 - 156
23	2	6	ALA	ALA	GLU	GLU	K	K	104 - 156	104 - 156
24	2	6	ALA	ALA	GLU	GLU	L	L	104 - 156	104 - 156
25	3	6	SO4	SO4	SO4	SO4	F	GA	250
26	3	6	SO4	SO4	SO4	SO4	A	M	250
27	3	6	SO4	SO4	SO4	SO4	B	R	250
28	3	6	SO4	SO4	SO4	SO4	C	U	250
29	3	6	SO4	SO4	SO4	SO4	D	Y	250
30	3	6	SO4	SO4	SO4	SO4	E	CA	250
31	3	6	SO4	SO4	SO4	SO4	G	KA	250
32	3	6	SO4	SO4	SO4	SO4	H	OA	250
33	3	6	SO4	SO4	SO4	SO4	I	SA	250
34	3	6	SO4	SO4	SO4	SO4	J	WA	250
35	3	6	SO4	SO4	SO4	SO4	K	ZA	250
36	3	6	SO4	SO4	SO4	SO4	L	DB	250
37	4	6	ZN	ZN	ZN	ZN	F	HA - IA	300 - 301
38	4	6	ZN	ZN	ZN	ZN	A	N - O	300 - 301
39	4	6	ZN	ZN	ZN	ZN	B	S - T	300 - 301
40	4	6	ZN	ZN	ZN	ZN	C	V - W	300 - 301
41	4	6	ZN	ZN	ZN	ZN	D	Z - AA	300 - 301
42	4	6	ZN	ZN	ZN	ZN	E	DA - EA	300 - 301
43	4	6	ZN	ZN	ZN	ZN	G	LA - MA	300 - 301
44	4	6	ZN	ZN	ZN	ZN	H	PA - QA	300 - 301
45	4	6	ZN	ZN	ZN	ZN	I	TA - UA	300 - 301
46	4	6	ZN	ZN	ZN	ZN	J	XA - YA	300 - 301
47	4	6	ZN	ZN	ZN	ZN	K	AB - BB	300 - 301
48	4	6	ZN	ZN	ZN	ZN	L	EB - FB	300 - 301
1	1	7	MET	MET	ARG	ARG	G	G	1 - 102	1 - 102
2	1	7	MET	MET	ARG	ARG	A	A	1 - 102	1 - 102
3	1	7	MET	MET	ARG	ARG	B	B	1 - 102	1 - 102
4	1	7	MET	MET	ARG	ARG	C	C	1 - 102	1 - 102
5	1	7	MET	MET	ARG	ARG	D	D	1 - 102	1 - 102
6	1	7	MET	MET	ARG	ARG	E	E	1 - 102	1 - 102
7	1	7	MET	MET	ARG	ARG	F	F	1 - 102	1 - 102
8	1	7	MET	MET	ARG	ARG	H	H	1 - 102	1 - 102
9	1	7	MET	MET	ARG	ARG	I	I	1 - 102	1 - 102
10	1	7	MET	MET	ARG	ARG	J	J	1 - 102	1 - 102
11	1	7	MET	MET	ARG	ARG	K	K	1 - 102	1 - 102
12	1	7	MET	MET	ARG	ARG	L	L	1 - 102	1 - 102
13	2	7	ALA	ALA	GLU	GLU	G	G	104 - 156	104 - 156
14	2	7	ALA	ALA	GLU	GLU	A	A	104 - 156	104 - 156
15	2	7	ALA	ALA	GLU	GLU	B	B	104 - 156	104 - 156
16	2	7	ALA	ALA	GLU	GLU	C	C	104 - 156	104 - 156
17	2	7	ALA	ALA	GLU	GLU	D	D	104 - 156	104 - 156
18	2	7	ALA	ALA	GLU	GLU	E	E	104 - 156	104 - 156
19	2	7	ALA	ALA	GLU	GLU	F	F	104 - 156	104 - 156
20	2	7	ALA	ALA	GLU	GLU	H	H	104 - 156	104 - 156
21	2	7	ALA	ALA	GLU	GLU	I	I	104 - 156	104 - 156
22	2	7	ALA	ALA	GLU	GLU	J	J	104 - 156	104 - 156
23	2	7	ALA	ALA	GLU	GLU	K	K	104 - 156	104 - 156
24	2	7	ALA	ALA	GLU	GLU	L	L	104 - 156	104 - 156
25	3	7	SO4	SO4	SO4	SO4	G	KA	250
26	3	7	SO4	SO4	SO4	SO4	A	M	250
27	3	7	SO4	SO4	SO4	SO4	B	R	250
28	3	7	SO4	SO4	SO4	SO4	C	U	250
29	3	7	SO4	SO4	SO4	SO4	D	Y	250
30	3	7	SO4	SO4	SO4	SO4	E	CA	250
31	3	7	SO4	SO4	SO4	SO4	F	GA	250
32	3	7	SO4	SO4	SO4	SO4	H	OA	250
33	3	7	SO4	SO4	SO4	SO4	I	SA	250
34	3	7	SO4	SO4	SO4	SO4	J	WA	250
35	3	7	SO4	SO4	SO4	SO4	K	ZA	250
36	3	7	SO4	SO4	SO4	SO4	L	DB	250
37	4	7	ZN	ZN	ZN	ZN	G	LA - MA	300 - 301
38	4	7	ZN	ZN	ZN	ZN	A	N - O	300 - 301
39	4	7	ZN	ZN	ZN	ZN	B	S - T	300 - 301
40	4	7	ZN	ZN	ZN	ZN	C	V - W	300 - 301
41	4	7	ZN	ZN	ZN	ZN	D	Z - AA	300 - 301
42	4	7	ZN	ZN	ZN	ZN	E	DA - EA	300 - 301
43	4	7	ZN	ZN	ZN	ZN	F	HA - IA	300 - 301
44	4	7	ZN	ZN	ZN	ZN	H	PA - QA	300 - 301
45	4	7	ZN	ZN	ZN	ZN	I	TA - UA	300 - 301
46	4	7	ZN	ZN	ZN	ZN	J	XA - YA	300 - 301
47	4	7	ZN	ZN	ZN	ZN	K	AB - BB	300 - 301
48	4	7	ZN	ZN	ZN	ZN	L	EB - FB	300 - 301
1	1	8	MET	MET	ARG	ARG	H	H	1 - 102	1 - 102
2	1	8	MET	MET	ARG	ARG	A	A	1 - 102	1 - 102
3	1	8	MET	MET	ARG	ARG	B	B	1 - 102	1 - 102
4	1	8	MET	MET	ARG	ARG	C	C	1 - 102	1 - 102
5	1	8	MET	MET	ARG	ARG	D	D	1 - 102	1 - 102
6	1	8	MET	MET	ARG	ARG	E	E	1 - 102	1 - 102
7	1	8	MET	MET	ARG	ARG	F	F	1 - 102	1 - 102
8	1	8	MET	MET	ARG	ARG	G	G	1 - 102	1 - 102
9	1	8	MET	MET	ARG	ARG	I	I	1 - 102	1 - 102
10	1	8	MET	MET	ARG	ARG	J	J	1 - 102	1 - 102
11	1	8	MET	MET	ARG	ARG	K	K	1 - 102	1 - 102
12	1	8	MET	MET	ARG	ARG	L	L	1 - 102	1 - 102
13	2	8	ALA	ALA	GLU	GLU	H	H	104 - 156	104 - 156
14	2	8	ALA	ALA	GLU	GLU	A	A	104 - 156	104 - 156
15	2	8	ALA	ALA	GLU	GLU	B	B	104 - 156	104 - 156
16	2	8	ALA	ALA	GLU	GLU	C	C	104 - 156	104 - 156
17	2	8	ALA	ALA	GLU	GLU	D	D	104 - 156	104 - 156
18	2	8	ALA	ALA	GLU	GLU	E	E	104 - 156	104 - 156
19	2	8	ALA	ALA	GLU	GLU	F	F	104 - 156	104 - 156
20	2	8	ALA	ALA	GLU	GLU	G	G	104 - 156	104 - 156
21	2	8	ALA	ALA	GLU	GLU	I	I	104 - 156	104 - 156
22	2	8	ALA	ALA	GLU	GLU	J	J	104 - 156	104 - 156
23	2	8	ALA	ALA	GLU	GLU	K	K	104 - 156	104 - 156
24	2	8	ALA	ALA	GLU	GLU	L	L	104 - 156	104 - 156
25	3	8	SO4	SO4	SO4	SO4	H	OA	250
26	3	8	SO4	SO4	SO4	SO4	A	M	250
27	3	8	SO4	SO4	SO4	SO4	B	R	250
28	3	8	SO4	SO4	SO4	SO4	C	U	250
29	3	8	SO4	SO4	SO4	SO4	D	Y	250
30	3	8	SO4	SO4	SO4	SO4	E	CA	250
31	3	8	SO4	SO4	SO4	SO4	F	GA	250
32	3	8	SO4	SO4	SO4	SO4	G	KA	250
33	3	8	SO4	SO4	SO4	SO4	I	SA	250
34	3	8	SO4	SO4	SO4	SO4	J	WA	250
35	3	8	SO4	SO4	SO4	SO4	K	ZA	250
36	3	8	SO4	SO4	SO4	SO4	L	DB	250
37	4	8	ZN	ZN	ZN	ZN	H	PA - QA	300 - 301
38	4	8	ZN	ZN	ZN	ZN	A	N - O	300 - 301
39	4	8	ZN	ZN	ZN	ZN	B	S - T	300 - 301
40	4	8	ZN	ZN	ZN	ZN	C	V - W	300 - 301
41	4	8	ZN	ZN	ZN	ZN	D	Z - AA	300 - 301
42	4	8	ZN	ZN	ZN	ZN	E	DA - EA	300 - 301
43	4	8	ZN	ZN	ZN	ZN	F	HA - IA	300 - 301
44	4	8	ZN	ZN	ZN	ZN	G	LA - MA	300 - 301
45	4	8	ZN	ZN	ZN	ZN	I	TA - UA	300 - 301
46	4	8	ZN	ZN	ZN	ZN	J	XA - YA	300 - 301
47	4	8	ZN	ZN	ZN	ZN	K	AB - BB	300 - 301
48	4	8	ZN	ZN	ZN	ZN	L	EB - FB	300 - 301
1	1	9	MET	MET	ARG	ARG	I	I	1 - 102	1 - 102
2	1	9	MET	MET	ARG	ARG	A	A	1 - 102	1 - 102
3	1	9	MET	MET	ARG	ARG	B	B	1 - 102	1 - 102
4	1	9	MET	MET	ARG	ARG	C	C	1 - 102	1 - 102
5	1	9	MET	MET	ARG	ARG	D	D	1 - 102	1 - 102
6	1	9	MET	MET	ARG	ARG	E	E	1 - 102	1 - 102
7	1	9	MET	MET	ARG	ARG	F	F	1 - 102	1 - 102
8	1	9	MET	MET	ARG	ARG	G	G	1 - 102	1 - 102
9	1	9	MET	MET	ARG	ARG	H	H	1 - 102	1 - 102
10	1	9	MET	MET	ARG	ARG	J	J	1 - 102	1 - 102
11	1	9	MET	MET	ARG	ARG	K	K	1 - 102	1 - 102
12	1	9	MET	MET	ARG	ARG	L	L	1 - 102	1 - 102
13	2	9	ALA	ALA	GLU	GLU	I	I	104 - 156	104 - 156
14	2	9	ALA	ALA	GLU	GLU	A	A	104 - 156	104 - 156
15	2	9	ALA	ALA	GLU	GLU	B	B	104 - 156	104 - 156
16	2	9	ALA	ALA	GLU	GLU	C	C	104 - 156	104 - 156
17	2	9	ALA	ALA	GLU	GLU	D	D	104 - 156	104 - 156
18	2	9	ALA	ALA	GLU	GLU	E	E	104 - 156	104 - 156
19	2	9	ALA	ALA	GLU	GLU	F	F	104 - 156	104 - 156
20	2	9	ALA	ALA	GLU	GLU	G	G	104 - 156	104 - 156
21	2	9	ALA	ALA	GLU	GLU	H	H	104 - 156	104 - 156
22	2	9	ALA	ALA	GLU	GLU	J	J	104 - 156	104 - 156
23	2	9	ALA	ALA	GLU	GLU	K	K	104 - 156	104 - 156
24	2	9	ALA	ALA	GLU	GLU	L	L	104 - 156	104 - 156
25	3	9	SO4	SO4	SO4	SO4	I	SA	250
26	3	9	SO4	SO4	SO4	SO4	A	M	250
27	3	9	SO4	SO4	SO4	SO4	B	R	250
28	3	9	SO4	SO4	SO4	SO4	C	U	250
29	3	9	SO4	SO4	SO4	SO4	D	Y	250
30	3	9	SO4	SO4	SO4	SO4	E	CA	250
31	3	9	SO4	SO4	SO4	SO4	F	GA	250
32	3	9	SO4	SO4	SO4	SO4	G	KA	250
33	3	9	SO4	SO4	SO4	SO4	H	OA	250
34	3	9	SO4	SO4	SO4	SO4	J	WA	250
35	3	9	SO4	SO4	SO4	SO4	K	ZA	250
36	3	9	SO4	SO4	SO4	SO4	L	DB	250
37	4	9	ZN	ZN	ZN	ZN	I	TA - UA	300 - 301
38	4	9	ZN	ZN	ZN	ZN	A	N - O	300 - 301
39	4	9	ZN	ZN	ZN	ZN	B	S - T	300 - 301
40	4	9	ZN	ZN	ZN	ZN	C	V - W	300 - 301
41	4	9	ZN	ZN	ZN	ZN	D	Z - AA	300 - 301
42	4	9	ZN	ZN	ZN	ZN	E	DA - EA	300 - 301
43	4	9	ZN	ZN	ZN	ZN	F	HA - IA	300 - 301
44	4	9	ZN	ZN	ZN	ZN	G	LA - MA	300 - 301
45	4	9	ZN	ZN	ZN	ZN	H	PA - QA	300 - 301
46	4	9	ZN	ZN	ZN	ZN	J	XA - YA	300 - 301
47	4	9	ZN	ZN	ZN	ZN	K	AB - BB	300 - 301
48	4	9	ZN	ZN	ZN	ZN	L	EB - FB	300 - 301
1	1	10	MET	MET	ARG	ARG	J	J	1 - 102	1 - 102
2	1	10	MET	MET	ARG	ARG	A	A	1 - 102	1 - 102
3	1	10	MET	MET	ARG	ARG	B	B	1 - 102	1 - 102
4	1	10	MET	MET	ARG	ARG	C	C	1 - 102	1 - 102
5	1	10	MET	MET	ARG	ARG	D	D	1 - 102	1 - 102
6	1	10	MET	MET	ARG	ARG	E	E	1 - 102	1 - 102
7	1	10	MET	MET	ARG	ARG	F	F	1 - 102	1 - 102
8	1	10	MET	MET	ARG	ARG	G	G	1 - 102	1 - 102
9	1	10	MET	MET	ARG	ARG	H	H	1 - 102	1 - 102
10	1	10	MET	MET	ARG	ARG	I	I	1 - 102	1 - 102
11	1	10	MET	MET	ARG	ARG	K	K	1 - 102	1 - 102
12	1	10	MET	MET	ARG	ARG	L	L	1 - 102	1 - 102
13	2	10	ALA	ALA	GLU	GLU	J	J	104 - 156	104 - 156
14	2	10	ALA	ALA	GLU	GLU	A	A	104 - 156	104 - 156
15	2	10	ALA	ALA	GLU	GLU	B	B	104 - 156	104 - 156
16	2	10	ALA	ALA	GLU	GLU	C	C	104 - 156	104 - 156
17	2	10	ALA	ALA	GLU	GLU	D	D	104 - 156	104 - 156
18	2	10	ALA	ALA	GLU	GLU	E	E	104 - 156	104 - 156
19	2	10	ALA	ALA	GLU	GLU	F	F	104 - 156	104 - 156
20	2	10	ALA	ALA	GLU	GLU	G	G	104 - 156	104 - 156
21	2	10	ALA	ALA	GLU	GLU	H	H	104 - 156	104 - 156
22	2	10	ALA	ALA	GLU	GLU	I	I	104 - 156	104 - 156
23	2	10	ALA	ALA	GLU	GLU	K	K	104 - 156	104 - 156
24	2	10	ALA	ALA	GLU	GLU	L	L	104 - 156	104 - 156
25	3	10	SO4	SO4	SO4	SO4	J	WA	250
26	3	10	SO4	SO4	SO4	SO4	A	M	250
27	3	10	SO4	SO4	SO4	SO4	B	R	250
28	3	10	SO4	SO4	SO4	SO4	C	U	250
29	3	10	SO4	SO4	SO4	SO4	D	Y	250
30	3	10	SO4	SO4	SO4	SO4	E	CA	250
31	3	10	SO4	SO4	SO4	SO4	F	GA	250
32	3	10	SO4	SO4	SO4	SO4	G	KA	250
33	3	10	SO4	SO4	SO4	SO4	H	OA	250
34	3	10	SO4	SO4	SO4	SO4	I	SA	250
35	3	10	SO4	SO4	SO4	SO4	K	ZA	250
36	3	10	SO4	SO4	SO4	SO4	L	DB	250
37	4	10	ZN	ZN	ZN	ZN	J	XA - YA	300 - 301
38	4	10	ZN	ZN	ZN	ZN	A	N - O	300 - 301
39	4	10	ZN	ZN	ZN	ZN	B	S - T	300 - 301
40	4	10	ZN	ZN	ZN	ZN	C	V - W	300 - 301
41	4	10	ZN	ZN	ZN	ZN	D	Z - AA	300 - 301
42	4	10	ZN	ZN	ZN	ZN	E	DA - EA	300 - 301
43	4	10	ZN	ZN	ZN	ZN	F	HA - IA	300 - 301
44	4	10	ZN	ZN	ZN	ZN	G	LA - MA	300 - 301
45	4	10	ZN	ZN	ZN	ZN	H	PA - QA	300 - 301
46	4	10	ZN	ZN	ZN	ZN	I	TA - UA	300 - 301
47	4	10	ZN	ZN	ZN	ZN	K	AB - BB	300 - 301
48	4	10	ZN	ZN	ZN	ZN	L	EB - FB	300 - 301
1	1	11	MET	MET	ARG	ARG	K	K	1 - 102	1 - 102
2	1	11	MET	MET	ARG	ARG	A	A	1 - 102	1 - 102
3	1	11	MET	MET	ARG	ARG	B	B	1 - 102	1 - 102
4	1	11	MET	MET	ARG	ARG	C	C	1 - 102	1 - 102
5	1	11	MET	MET	ARG	ARG	D	D	1 - 102	1 - 102
6	1	11	MET	MET	ARG	ARG	E	E	1 - 102	1 - 102
7	1	11	MET	MET	ARG	ARG	F	F	1 - 102	1 - 102
8	1	11	MET	MET	ARG	ARG	G	G	1 - 102	1 - 102
9	1	11	MET	MET	ARG	ARG	H	H	1 - 102	1 - 102
10	1	11	MET	MET	ARG	ARG	I	I	1 - 102	1 - 102
11	1	11	MET	MET	ARG	ARG	J	J	1 - 102	1 - 102
12	1	11	MET	MET	ARG	ARG	L	L	1 - 102	1 - 102
13	2	11	ALA	ALA	GLU	GLU	K	K	104 - 156	104 - 156
14	2	11	ALA	ALA	GLU	GLU	A	A	104 - 156	104 - 156
15	2	11	ALA	ALA	GLU	GLU	B	B	104 - 156	104 - 156
16	2	11	ALA	ALA	GLU	GLU	C	C	104 - 156	104 - 156
17	2	11	ALA	ALA	GLU	GLU	D	D	104 - 156	104 - 156
18	2	11	ALA	ALA	GLU	GLU	E	E	104 - 156	104 - 156
19	2	11	ALA	ALA	GLU	GLU	F	F	104 - 156	104 - 156
20	2	11	ALA	ALA	GLU	GLU	G	G	104 - 156	104 - 156
21	2	11	ALA	ALA	GLU	GLU	H	H	104 - 156	104 - 156
22	2	11	ALA	ALA	GLU	GLU	I	I	104 - 156	104 - 156
23	2	11	ALA	ALA	GLU	GLU	J	J	104 - 156	104 - 156
24	2	11	ALA	ALA	GLU	GLU	L	L	104 - 156	104 - 156
25	3	11	SO4	SO4	SO4	SO4	K	ZA	250
26	3	11	SO4	SO4	SO4	SO4	A	M	250
27	3	11	SO4	SO4	SO4	SO4	B	R	250
28	3	11	SO4	SO4	SO4	SO4	C	U	250
29	3	11	SO4	SO4	SO4	SO4	D	Y	250
30	3	11	SO4	SO4	SO4	SO4	E	CA	250
31	3	11	SO4	SO4	SO4	SO4	F	GA	250
32	3	11	SO4	SO4	SO4	SO4	G	KA	250
33	3	11	SO4	SO4	SO4	SO4	H	OA	250
34	3	11	SO4	SO4	SO4	SO4	I	SA	250
35	3	11	SO4	SO4	SO4	SO4	J	WA	250
36	3	11	SO4	SO4	SO4	SO4	L	DB	250
37	4	11	ZN	ZN	ZN	ZN	K	AB - BB	300 - 301
38	4	11	ZN	ZN	ZN	ZN	A	N - O	300 - 301
39	4	11	ZN	ZN	ZN	ZN	B	S - T	300 - 301
40	4	11	ZN	ZN	ZN	ZN	C	V - W	300 - 301
41	4	11	ZN	ZN	ZN	ZN	D	Z - AA	300 - 301
42	4	11	ZN	ZN	ZN	ZN	E	DA - EA	300 - 301
43	4	11	ZN	ZN	ZN	ZN	F	HA - IA	300 - 301
44	4	11	ZN	ZN	ZN	ZN	G	LA - MA	300 - 301
45	4	11	ZN	ZN	ZN	ZN	H	PA - QA	300 - 301
46	4	11	ZN	ZN	ZN	ZN	I	TA - UA	300 - 301
47	4	11	ZN	ZN	ZN	ZN	J	XA - YA	300 - 301
48	4	11	ZN	ZN	ZN	ZN	L	EB - FB	300 - 301
1	1	12	MET	MET	ARG	ARG	L	L	1 - 102	1 - 102
2	1	12	MET	MET	ARG	ARG	A	A	1 - 102	1 - 102
3	1	12	MET	MET	ARG	ARG	B	B	1 - 102	1 - 102
4	1	12	MET	MET	ARG	ARG	C	C	1 - 102	1 - 102
5	1	12	MET	MET	ARG	ARG	D	D	1 - 102	1 - 102
6	1	12	MET	MET	ARG	ARG	E	E	1 - 102	1 - 102
7	1	12	MET	MET	ARG	ARG	F	F	1 - 102	1 - 102
8	1	12	MET	MET	ARG	ARG	G	G	1 - 102	1 - 102
9	1	12	MET	MET	ARG	ARG	H	H	1 - 102	1 - 102
10	1	12	MET	MET	ARG	ARG	I	I	1 - 102	1 - 102
11	1	12	MET	MET	ARG	ARG	J	J	1 - 102	1 - 102
12	1	12	MET	MET	ARG	ARG	K	K	1 - 102	1 - 102
13	2	12	ALA	ALA	GLU	GLU	L	L	104 - 156	104 - 156
14	2	12	ALA	ALA	GLU	GLU	A	A	104 - 156	104 - 156
15	2	12	ALA	ALA	GLU	GLU	B	B	104 - 156	104 - 156
16	2	12	ALA	ALA	GLU	GLU	C	C	104 - 156	104 - 156
17	2	12	ALA	ALA	GLU	GLU	D	D	104 - 156	104 - 156
18	2	12	ALA	ALA	GLU	GLU	E	E	104 - 156	104 - 156
19	2	12	ALA	ALA	GLU	GLU	F	F	104 - 156	104 - 156
20	2	12	ALA	ALA	GLU	GLU	G	G	104 - 156	104 - 156
21	2	12	ALA	ALA	GLU	GLU	H	H	104 - 156	104 - 156
22	2	12	ALA	ALA	GLU	GLU	I	I	104 - 156	104 - 156
23	2	12	ALA	ALA	GLU	GLU	J	J	104 - 156	104 - 156
24	2	12	ALA	ALA	GLU	GLU	K	K	104 - 156	104 - 156
25	3	12	SO4	SO4	SO4	SO4	L	DB	250
26	3	12	SO4	SO4	SO4	SO4	A	M	250
27	3	12	SO4	SO4	SO4	SO4	B	R	250
28	3	12	SO4	SO4	SO4	SO4	C	U	250
29	3	12	SO4	SO4	SO4	SO4	D	Y	250
30	3	12	SO4	SO4	SO4	SO4	E	CA	250
31	3	12	SO4	SO4	SO4	SO4	F	GA	250
32	3	12	SO4	SO4	SO4	SO4	G	KA	250
33	3	12	SO4	SO4	SO4	SO4	H	OA	250
34	3	12	SO4	SO4	SO4	SO4	I	SA	250
35	3	12	SO4	SO4	SO4	SO4	J	WA	250
36	3	12	SO4	SO4	SO4	SO4	K	ZA	250
37	4	12	ZN	ZN	ZN	ZN	L	EB - FB	300 - 301
38	4	12	ZN	ZN	ZN	ZN	A	N - O	300 - 301
39	4	12	ZN	ZN	ZN	ZN	B	S - T	300 - 301
40	4	12	ZN	ZN	ZN	ZN	C	V - W	300 - 301
41	4	12	ZN	ZN	ZN	ZN	D	Z - AA	300 - 301
42	4	12	ZN	ZN	ZN	ZN	E	DA - EA	300 - 301
43	4	12	ZN	ZN	ZN	ZN	F	HA - IA	300 - 301
44	4	12	ZN	ZN	ZN	ZN	G	LA - MA	300 - 301
45	4	12	ZN	ZN	ZN	ZN	H	PA - QA	300 - 301
46	4	12	ZN	ZN	ZN	ZN	I	TA - UA	300 - 301
47	4	12	ZN	ZN	ZN	ZN	J	XA - YA	300 - 301
48	4	12	ZN	ZN	ZN	ZN	K	AB - BB	300 - 301
1	1	13	HEM	HEM	HEM	HEM	A	Q	200
2	1	13	HEM	HEM	HEM	HEM	D	BA	200
3	1	13	HEM	HEM	HEM	HEM	E	FA	200
4	1	13	HEM	HEM	HEM	HEM	H	RA	200
5	1	13	HEM	HEM	HEM	HEM	I	VA	200
6	1	13	HEM	HEM	HEM	HEM	K	CB	200
1	1	14	HEM	HEM	HEM	HEM	D	BA	200
2	1	14	HEM	HEM	HEM	HEM	A	Q	200
3	1	14	HEM	HEM	HEM	HEM	E	FA	200
4	1	14	HEM	HEM	HEM	HEM	H	RA	200
5	1	14	HEM	HEM	HEM	HEM	I	VA	200
6	1	14	HEM	HEM	HEM	HEM	K	CB	200
1	1	15	HEM	HEM	HEM	HEM	E	FA	200
2	1	15	HEM	HEM	HEM	HEM	A	Q	200
3	1	15	HEM	HEM	HEM	HEM	D	BA	200
4	1	15	HEM	HEM	HEM	HEM	H	RA	200
5	1	15	HEM	HEM	HEM	HEM	I	VA	200
6	1	15	HEM	HEM	HEM	HEM	K	CB	200
1	1	16	HEM	HEM	HEM	HEM	H	RA	200
2	1	16	HEM	HEM	HEM	HEM	A	Q	200
3	1	16	HEM	HEM	HEM	HEM	D	BA	200
4	1	16	HEM	HEM	HEM	HEM	E	FA	200
5	1	16	HEM	HEM	HEM	HEM	I	VA	200
6	1	16	HEM	HEM	HEM	HEM	K	CB	200
1	1	17	HEM	HEM	HEM	HEM	I	VA	200
2	1	17	HEM	HEM	HEM	HEM	A	Q	200
3	1	17	HEM	HEM	HEM	HEM	D	BA	200
4	1	17	HEM	HEM	HEM	HEM	E	FA	200
5	1	17	HEM	HEM	HEM	HEM	H	RA	200
6	1	17	HEM	HEM	HEM	HEM	K	CB	200
1	1	18	HEM	HEM	HEM	HEM	K	CB	200
2	1	18	HEM	HEM	HEM	HEM	A	Q	200
3	1	18	HEM	HEM	HEM	HEM	D	BA	200
4	1	18	HEM	HEM	HEM	HEM	E	FA	200
5	1	18	HEM	HEM	HEM	HEM	H	RA	200
6	1	18	HEM	HEM	HEM	HEM	I	VA	200

NCS ensembles :

-
Components

#1: Protein	BACTERIOFERRITIN / BFR / CYTOCHROME B-1 / CYTOCHROME B-557 Mass: 18518.016 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ESCHERICHIA COLI (E. coli) / Strain: K-12 / Gene: BFR / Plasmid: PALN1 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P0ABD3
#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	... ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: Zn
#4: Chemical	ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME Mass: 616.487 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₃₄H₃₂FeN₄O₄
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 214 / Source method: isolated from a natural source / Formula: H₂O

-
Experimental details

-
Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

-
Sample preparation

Crystal	Density Matthews: 3.46 Å³/Da / Density % sol: 64.47 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 5 Details: APO-BFR CRYSTALIZED IN 1.8 M AMMONIUM SULFATE, 0.1 M TRI-SODIUM CITRATE PH 5.0. CRYSTAL WAS THEN SOAKED IN A CRYOPROTECTANT CONTAINING ZN2+ IONS AND BUFFERED WITH MOPS PH 7 INSTEAD OF ...Details: APO-BFR CRYSTALIZED IN 1.8 M AMMONIUM SULFATE, 0.1 M TRI-SODIUM CITRATE PH 5.0. CRYSTAL WAS THEN SOAKED IN A CRYOPROTECTANT CONTAINING ZN2+ IONS AND BUFFERED WITH MOPS PH 7 INSTEAD OF CITRATE. PLEASE SEE PAPER FO FULL DETAILS., VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K, pH 5.00

Crystal

Density Matthews: 3.46 Å³/Da / Density % sol: 64.47 %

Crystal grow

Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 5
Details: APO-BFR CRYSTALIZED IN 1.8 M AMMONIUM SULFATE, 0.1 M TRI-SODIUM CITRATE PH 5.0. CRYSTAL WAS THEN SOAKED IN A CRYOPROTECTANT CONTAINING ZN2+ IONS AND BUFFERED WITH MOPS PH 7 INSTEAD OF ...

-
Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SRS / Beamline: PX10.1 / Wavelength: 1.2818
Detector	Detector: CCD / Date: Jan 1, 2006
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.2818 Å / Relative weight: 1
Reflection	Resolution: 2.95→45 Å / Num. obs: 58778 / % possible obs: 89.2 % / Observed criterion σ(I): 1 / Redundancy: 9.1 % / R_sym value: 0.081 / Net I/σ(I): 20.9
Reflection shell	Resolution: 2.95→3.11 Å / Redundancy: 6.5 % / Mean I/σ(I) obs: 7.9 / R_sym value: 0.168 / % possible all: 89.2

-
Processing

Software

Name	Version	Classification
MOLREP		phasing
REFMAC	5.2.0019	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2QP7

2qp7
PDB Unreleased entry

Resolution: 2.95→44.81 Å / Cor.coef. F_o:F_c: 0.949 / Cor.coef. F_o:F_c free: 0.937 / SU B: 13.18 / SU ML: 0.253 / Cross valid method: THROUGHOUT / ESU R Free: 0.423 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.252	2964	5 %	COPIED AND EXTENDED FROM 2QP7.
R_work	0.229	-	-	-
obs	0.23	55780	89 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 7.37 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.37 Å²	0 Å²	0 Å²
2-	-	0.37 Å²	0 Å²
3-	-	-	-0.73 Å²

Refinement step

Cycle: LAST / Resolution: 2.95→44.81 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15636	0	362	214	16212

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.022	0.022	16361
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.941	2.022	21996
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.879	5	1908
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.961	24.933	900
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	22.371	15	3108
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	23.014	15	120
X-RAY DIFFRACTION	r_chiral_restr	0.162	0.2	2304
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	12348
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.24	0.2	8088
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.323	0.2	11093
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.157	0.2	515
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined	0.18	0.2	19
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.249	0.2	136
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.264	0.2	21
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.704	1.5	9587
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.181	2	14964
X-RAY DIFFRACTION	r_scbond_it	2.13	3	7623
X-RAY DIFFRACTION	r_scangle_it	3.482	4.5	7008
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	A	1301	tight positional	0.01	0.05
1	2	B	1301	tight positional	0.01	0.05
1	3	C	1301	tight positional	0.01	0.05
1	4	D	1301	tight positional	0.01	0.05
1	5	E	1301	tight positional	0.01	0.05
1	6	F	1301	tight positional	0.01	0.05
1	7	G	1301	tight positional	0.01	0.05
1	8	H	1301	tight positional	0.01	0.05
1	9	I	1301	tight positional	0.01	0.05
1	10	J	1301	tight positional	0.01	0.05
1	11	K	1301	tight positional	0.01	0.05
1	12	L	1301	tight positional	0.01	0.05
2	1	B	1301	tight positional	0.01	0.05
2	2	A	1301	tight positional	0.01	0.05
2	3	C	1301	tight positional	0.01	0.05
2	4	D	1301	tight positional	0.01	0.05
2	5	E	1301	tight positional	0.01	0.05
2	6	F	1301	tight positional	0.01	0.05
2	7	G	1301	tight positional	0.01	0.05
2	8	H	1301	tight positional	0.01	0.05
2	9	I	1301	tight positional	0.01	0.05
2	10	J	1301	tight positional	0.01	0.05
2	11	K	1301	tight positional	0.01	0.05
2	12	L	1301	tight positional	0.01	0.05
3	1	C	1301	tight positional	0.01	0.05
3	2	A	1301	tight positional	0.01	0.05
3	3	B	1301	tight positional	0.01	0.05
3	4	D	1301	tight positional	0.01	0.05
3	5	E	1301	tight positional	0.01	0.05
3	6	F	1301	tight positional	0.01	0.05
3	7	G	1301	tight positional	0.01	0.05
3	8	H	1301	tight positional	0.01	0.05
3	9	I	1301	tight positional	0.01	0.05
3	10	J	1301	tight positional	0.01	0.05
3	11	K	1301	tight positional	0.01	0.05
3	12	L	1301	tight positional	0.01	0.05
4	1	D	1301	tight positional	0.01	0.05
4	2	A	1301	tight positional	0.01	0.05
4	3	B	1301	tight positional	0.01	0.05
4	4	C	1301	tight positional	0.01	0.05
4	5	E	1301	tight positional	0.01	0.05
4	6	F	1301	tight positional	0.01	0.05
4	7	G	1301	tight positional	0.01	0.05
4	8	H	1301	tight positional	0.01	0.05
4	9	I	1301	tight positional	0.01	0.05
4	10	J	1301	tight positional	0.01	0.05
4	11	K	1301	tight positional	0.01	0.05
4	12	L	1301	tight positional	0.01	0.05
5	1	E	1301	tight positional	0.01	0.05
5	2	A	1301	tight positional	0.01	0.05
5	3	B	1301	tight positional	0.01	0.05
5	4	C	1301	tight positional	0.01	0.05
5	5	D	1301	tight positional	0.01	0.05
5	6	F	1301	tight positional	0.01	0.05
5	7	G	1301	tight positional	0.01	0.05
5	8	H	1301	tight positional	0.01	0.05
5	9	I	1301	tight positional	0.01	0.05
5	10	J	1301	tight positional	0.01	0.05
5	11	K	1301	tight positional	0.01	0.05
5	12	L	1301	tight positional	0.01	0.05
6	1	F	1301	tight positional	0.01	0.05
6	2	A	1301	tight positional	0.01	0.05
6	3	B	1301	tight positional	0.01	0.05
6	4	C	1301	tight positional	0.01	0.05
6	5	D	1301	tight positional	0.01	0.05
6	6	E	1301	tight positional	0.01	0.05
6	7	G	1301	tight positional	0.01	0.05
6	8	H	1301	tight positional	0.01	0.05
6	9	I	1301	tight positional	0.01	0.05
6	10	J	1301	tight positional	0.01	0.05
6	11	K	1301	tight positional	0.01	0.05
6	12	L	1301	tight positional	0.01	0.05
7	1	G	1301	tight positional	0.01	0.05
7	2	A	1301	tight positional	0.01	0.05
7	3	B	1301	tight positional	0.01	0.05
7	4	C	1301	tight positional	0.01	0.05
7	5	D	1301	tight positional	0.01	0.05
7	6	E	1301	tight positional	0.01	0.05
7	7	F	1301	tight positional	0.01	0.05
7	8	H	1301	tight positional	0.01	0.05
7	9	I	1301	tight positional	0.01	0.05
7	10	J	1301	tight positional	0.01	0.05
7	11	K	1301	tight positional	0.01	0.05
7	12	L	1301	tight positional	0.01	0.05
8	1	H	1301	tight positional	0.01	0.05
8	2	A	1301	tight positional	0.01	0.05
8	3	B	1301	tight positional	0.01	0.05
8	4	C	1301	tight positional	0.01	0.05
8	5	D	1301	tight positional	0.01	0.05
8	6	E	1301	tight positional	0.01	0.05
8	7	F	1301	tight positional	0.01	0.05
8	8	G	1301	tight positional	0.01	0.05
8	9	I	1301	tight positional	0.01	0.05
8	10	J	1301	tight positional	0.01	0.05
8	11	K	1301	tight positional	0.01	0.05
8	12	L	1301	tight positional	0.01	0.05
9	1	I	1301	tight positional	0.01	0.05
9	2	A	1301	tight positional	0.01	0.05
9	3	B	1301	tight positional	0.01	0.05
9	4	C	1301	tight positional	0.01	0.05
9	5	D	1301	tight positional	0.01	0.05
9	6	E	1301	tight positional	0.01	0.05
9	7	F	1301	tight positional	0.01	0.05
9	8	G	1301	tight positional	0.01	0.05
9	9	H	1301	tight positional	0.01	0.05
9	10	J	1301	tight positional	0.01	0.05
9	11	K	1301	tight positional	0.01	0.05
9	12	L	1301	tight positional	0.01	0.05
10	1	J	1301	tight positional	0.01	0.05
10	2	A	1301	tight positional	0.01	0.05
10	3	B	1301	tight positional	0.01	0.05
10	4	C	1301	tight positional	0.01	0.05
10	5	D	1301	tight positional	0.01	0.05
10	6	E	1301	tight positional	0.01	0.05
10	7	F	1301	tight positional	0.01	0.05
10	8	G	1301	tight positional	0.01	0.05
10	9	H	1301	tight positional	0.01	0.05
10	10	I	1301	tight positional	0.01	0.05
10	11	K	1301	tight positional	0.01	0.05
10	12	L	1301	tight positional	0.01	0.05
11	1	K	1301	tight positional	0.01	0.05
11	2	A	1301	tight positional	0.01	0.05
11	3	B	1301	tight positional	0.01	0.05
11	4	C	1301	tight positional	0.01	0.05
11	5	D	1301	tight positional	0.01	0.05
11	6	E	1301	tight positional	0.01	0.05
11	7	F	1301	tight positional	0.01	0.05
11	8	G	1301	tight positional	0.01	0.05
11	9	H	1301	tight positional	0.01	0.05
11	10	I	1301	tight positional	0.01	0.05
11	11	J	1301	tight positional	0.01	0.05
11	12	L	1301	tight positional	0.01	0.05
12	1	L	1301	tight positional	0.01	0.05
12	2	A	1301	tight positional	0.01	0.05
12	3	B	1301	tight positional	0.01	0.05
12	4	C	1301	tight positional	0.01	0.05
12	5	D	1301	tight positional	0.01	0.05
12	6	E	1301	tight positional	0.01	0.05
12	7	F	1301	tight positional	0.01	0.05
12	8	G	1301	tight positional	0.01	0.05
12	9	H	1301	tight positional	0.01	0.05
12	10	I	1301	tight positional	0.01	0.05
12	11	J	1301	tight positional	0.01	0.05
12	12	K	1301	tight positional	0.01	0.05
13	1	B	43	tight positional	0	0.05
13	2	D	43	tight positional	0	0.05
13	3	F	43	tight positional	0	0.05
13	4	H	43	tight positional	0	0.05
13	5	J	43	tight positional	0	0.05
13	6	L	43	tight positional	0	0.05
14	1	D	43	tight positional	0	0.05
14	2	B	43	tight positional	0	0.05
14	3	F	43	tight positional	0	0.05
14	4	H	43	tight positional	0	0.05
14	5	J	43	tight positional	0	0.05
14	6	L	43	tight positional	0	0.05
15	1	F	43	tight positional	0	0.05
15	2	B	43	tight positional	0	0.05
15	3	D	43	tight positional	0	0.05
15	4	H	43	tight positional	0	0.05
15	5	J	43	tight positional	0	0.05
15	6	L	43	tight positional	0	0.05
16	1	H	43	tight positional	0	0.05
16	2	B	43	tight positional	0	0.05
16	3	D	43	tight positional	0	0.05
16	4	F	43	tight positional	0	0.05
16	5	J	43	tight positional	0	0.05
16	6	L	43	tight positional	0	0.05
17	1	J	43	tight positional	0	0.05
17	2	B	43	tight positional	0	0.05
17	3	D	43	tight positional	0	0.05
17	4	F	43	tight positional	0	0.05
17	5	H	43	tight positional	0	0.05
17	6	L	43	tight positional	0	0.05
18	1	L	43	tight positional	0	0.05
18	2	B	43	tight positional	0	0.05
18	3	D	43	tight positional	0	0.05
18	4	F	43	tight positional	0	0.05
18	5	H	43	tight positional	0	0.05
18	6	J	43	tight positional	0	0.05
1	1	A	1301	tight thermal	0.02	0.5
1	2	B	1301	tight thermal	0.02	0.5
1	3	C	1301	tight thermal	0.02	0.5
1	4	D	1301	tight thermal	0.02	0.5
1	5	E	1301	tight thermal	0.02	0.5
1	6	F	1301	tight thermal	0.02	0.5
1	7	G	1301	tight thermal	0.02	0.5
1	8	H	1301	tight thermal	0.02	0.5
1	9	I	1301	tight thermal	0.02	0.5
1	10	J	1301	tight thermal	0.02	0.5
1	11	K	1301	tight thermal	0.02	0.5
1	12	L	1301	tight thermal	0.02	0.5
2	1	B	1301	tight thermal	0.02	0.5
2	2	A	1301	tight thermal	0.02	0.5
2	3	C	1301	tight thermal	0.02	0.5
2	4	D	1301	tight thermal	0.02	0.5
2	5	E	1301	tight thermal	0.02	0.5
2	6	F	1301	tight thermal	0.02	0.5
2	7	G	1301	tight thermal	0.02	0.5
2	8	H	1301	tight thermal	0.02	0.5
2	9	I	1301	tight thermal	0.02	0.5
2	10	J	1301	tight thermal	0.02	0.5
2	11	K	1301	tight thermal	0.02	0.5
2	12	L	1301	tight thermal	0.02	0.5
3	1	C	1301	tight thermal	0.02	0.5
3	2	A	1301	tight thermal	0.02	0.5
3	3	B	1301	tight thermal	0.02	0.5
3	4	D	1301	tight thermal	0.02	0.5
3	5	E	1301	tight thermal	0.02	0.5
3	6	F	1301	tight thermal	0.02	0.5
3	7	G	1301	tight thermal	0.02	0.5
3	8	H	1301	tight thermal	0.02	0.5
3	9	I	1301	tight thermal	0.02	0.5
3	10	J	1301	tight thermal	0.02	0.5
3	11	K	1301	tight thermal	0.02	0.5
3	12	L	1301	tight thermal	0.02	0.5
4	1	D	1301	tight thermal	0.02	0.5
4	2	A	1301	tight thermal	0.02	0.5
4	3	B	1301	tight thermal	0.02	0.5
4	4	C	1301	tight thermal	0.02	0.5
4	5	E	1301	tight thermal	0.02	0.5
4	6	F	1301	tight thermal	0.02	0.5
4	7	G	1301	tight thermal	0.02	0.5
4	8	H	1301	tight thermal	0.02	0.5
4	9	I	1301	tight thermal	0.02	0.5
4	10	J	1301	tight thermal	0.02	0.5
4	11	K	1301	tight thermal	0.02	0.5
4	12	L	1301	tight thermal	0.02	0.5
5	1	E	1301	tight thermal	0.02	0.5
5	2	A	1301	tight thermal	0.02	0.5
5	3	B	1301	tight thermal	0.02	0.5
5	4	C	1301	tight thermal	0.02	0.5
5	5	D	1301	tight thermal	0.02	0.5
5	6	F	1301	tight thermal	0.02	0.5
5	7	G	1301	tight thermal	0.02	0.5
5	8	H	1301	tight thermal	0.02	0.5
5	9	I	1301	tight thermal	0.02	0.5
5	10	J	1301	tight thermal	0.02	0.5
5	11	K	1301	tight thermal	0.02	0.5
5	12	L	1301	tight thermal	0.02	0.5
6	1	F	1301	tight thermal	0.02	0.5
6	2	A	1301	tight thermal	0.02	0.5
6	3	B	1301	tight thermal	0.02	0.5
6	4	C	1301	tight thermal	0.02	0.5
6	5	D	1301	tight thermal	0.02	0.5
6	6	E	1301	tight thermal	0.02	0.5
6	7	G	1301	tight thermal	0.02	0.5
6	8	H	1301	tight thermal	0.02	0.5
6	9	I	1301	tight thermal	0.02	0.5
6	10	J	1301	tight thermal	0.02	0.5
6	11	K	1301	tight thermal	0.02	0.5
6	12	L	1301	tight thermal	0.02	0.5
7	1	G	1301	tight thermal	0.02	0.5
7	2	A	1301	tight thermal	0.02	0.5
7	3	B	1301	tight thermal	0.02	0.5
7	4	C	1301	tight thermal	0.02	0.5
7	5	D	1301	tight thermal	0.02	0.5
7	6	E	1301	tight thermal	0.02	0.5
7	7	F	1301	tight thermal	0.02	0.5
7	8	H	1301	tight thermal	0.02	0.5
7	9	I	1301	tight thermal	0.02	0.5
7	10	J	1301	tight thermal	0.02	0.5
7	11	K	1301	tight thermal	0.02	0.5
7	12	L	1301	tight thermal	0.02	0.5
8	1	H	1301	tight thermal	0.02	0.5
8	2	A	1301	tight thermal	0.02	0.5
8	3	B	1301	tight thermal	0.02	0.5
8	4	C	1301	tight thermal	0.02	0.5
8	5	D	1301	tight thermal	0.02	0.5
8	6	E	1301	tight thermal	0.02	0.5
8	7	F	1301	tight thermal	0.02	0.5
8	8	G	1301	tight thermal	0.02	0.5
8	9	I	1301	tight thermal	0.02	0.5
8	10	J	1301	tight thermal	0.02	0.5
8	11	K	1301	tight thermal	0.02	0.5
8	12	L	1301	tight thermal	0.02	0.5
9	1	I	1301	tight thermal	0.02	0.5
9	2	A	1301	tight thermal	0.02	0.5
9	3	B	1301	tight thermal	0.02	0.5
9	4	C	1301	tight thermal	0.02	0.5
9	5	D	1301	tight thermal	0.02	0.5
9	6	E	1301	tight thermal	0.02	0.5
9	7	F	1301	tight thermal	0.02	0.5
9	8	G	1301	tight thermal	0.02	0.5
9	9	H	1301	tight thermal	0.02	0.5
9	10	J	1301	tight thermal	0.02	0.5
9	11	K	1301	tight thermal	0.02	0.5
9	12	L	1301	tight thermal	0.02	0.5
10	1	J	1301	tight thermal	0.02	0.5
10	2	A	1301	tight thermal	0.02	0.5
10	3	B	1301	tight thermal	0.02	0.5
10	4	C	1301	tight thermal	0.02	0.5
10	5	D	1301	tight thermal	0.02	0.5
10	6	E	1301	tight thermal	0.02	0.5
10	7	F	1301	tight thermal	0.02	0.5
10	8	G	1301	tight thermal	0.02	0.5
10	9	H	1301	tight thermal	0.02	0.5
10	10	I	1301	tight thermal	0.02	0.5
10	11	K	1301	tight thermal	0.02	0.5
10	12	L	1301	tight thermal	0.02	0.5
11	1	K	1301	tight thermal	0.02	0.5
11	2	A	1301	tight thermal	0.02	0.5
11	3	B	1301	tight thermal	0.02	0.5
11	4	C	1301	tight thermal	0.02	0.5
11	5	D	1301	tight thermal	0.02	0.5
11	6	E	1301	tight thermal	0.02	0.5
11	7	F	1301	tight thermal	0.02	0.5
11	8	G	1301	tight thermal	0.02	0.5
11	9	H	1301	tight thermal	0.02	0.5
11	10	I	1301	tight thermal	0.02	0.5
11	11	J	1301	tight thermal	0.02	0.5
11	12	L	1301	tight thermal	0.02	0.5
12	1	L	1301	tight thermal	0.02	0.5
12	2	A	1301	tight thermal	0.02	0.5
12	3	B	1301	tight thermal	0.02	0.5
12	4	C	1301	tight thermal	0.02	0.5
12	5	D	1301	tight thermal	0.02	0.5
12	6	E	1301	tight thermal	0.02	0.5
12	7	F	1301	tight thermal	0.02	0.5
12	8	G	1301	tight thermal	0.02	0.5
12	9	H	1301	tight thermal	0.02	0.5
12	10	I	1301	tight thermal	0.02	0.5
12	11	J	1301	tight thermal	0.02	0.5
12	12	K	1301	tight thermal	0.02	0.5
13	1	B	43	tight thermal	0	0.5
13	2	D	43	tight thermal	0	0.5
13	3	F	43	tight thermal	0	0.5
13	4	H	43	tight thermal	0	0.5
13	5	J	43	tight thermal	0	0.5
13	6	L	43	tight thermal	0	0.5
14	1	D	43	tight thermal	0	0.5
14	2	B	43	tight thermal	0	0.5
14	3	F	43	tight thermal	0	0.5
14	4	H	43	tight thermal	0	0.5
14	5	J	43	tight thermal	0	0.5
14	6	L	43	tight thermal	0	0.5
15	1	F	43	tight thermal	0	0.5
15	2	B	43	tight thermal	0	0.5
15	3	D	43	tight thermal	0	0.5
15	4	H	43	tight thermal	0	0.5
15	5	J	43	tight thermal	0	0.5
15	6	L	43	tight thermal	0	0.5
16	1	H	43	tight thermal	0	0.5
16	2	B	43	tight thermal	0	0.5
16	3	D	43	tight thermal	0	0.5
16	4	F	43	tight thermal	0	0.5
16	5	J	43	tight thermal	0	0.5
16	6	L	43	tight thermal	0	0.5
17	1	J	43	tight thermal	0	0.5
17	2	B	43	tight thermal	0	0.5
17	3	D	43	tight thermal	0	0.5
17	4	F	43	tight thermal	0	0.5
17	5	H	43	tight thermal	0	0.5
17	6	L	43	tight thermal	0	0.5
18	1	L	43	tight thermal	0	0.5
18	2	B	43	tight thermal	0	0.5
18	3	D	43	tight thermal	0	0.5
18	4	F	43	tight thermal	0	0.5
18	5	H	43	tight thermal	0	0.5
18	6	J	43	tight thermal	0	0.5

LS refinement shell

Resolution: 2.95→3.03 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.363	109	-
R_work	0.321	2403	-
obs	-	-	52.33 %

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