PDB-3e1j: Crystal structure of E. coli Bacterioferritin (BFR) with an unocc...

ID or keywords:

Entry

Database: PDB / ID: 3e1j

Title

Crystal structure of E. coli Bacterioferritin (BFR) with an unoccupied ferroxidase centre (APO-BFR).

Components

Bacterioferritin

Keywords

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

Function / homology

Function and homology information

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

Biological species

Escherichia coli K12 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 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 / 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 / _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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3e1j.cif.gz	398.9 KB	Display	PDBx/mmCIF format
PDB format	pdb3e1j.ent.gz	329.6 KB	Display	PDB format
PDBx/mmJSON format	3e1j.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	3e1j_validation.pdf.gz	2.5 MB	Display	wwPDB validaton report
Full document	3e1j_full_validation.pdf.gz	2.5 MB	Display
Data in XML	3e1j_validation.xml.gz	73.3 KB	Display
Data in CIF	3e1j_validation.cif.gz	93 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/e1/3e1j ftp://data.pdbj.org/pub/pdb/validation_reports/e1/3e1j	HTTPS FTP

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Related structure data

Related structure data	3e1lC 3e1mC 3e1nC 3e1oC 3e1pC 1bcfS 3e1q C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4toa-d 5d8y-d 1bcf-1 3e1p-1 6p8k-1 5zur-1 3e1o-1 2y3q-1 3gvy-1 3ghq-1 3e1n-1 3is8-d 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)

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

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

1

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
455 kDa, 24 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	208.216, 208.216, 142.457
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:
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	GLY	GLY	A	A	104 - 158	104 - 158
14	2	1	ALA	ALA	GLY	GLY	B	B	104 - 158	104 - 158
15	2	1	ALA	ALA	GLY	GLY	C	C	104 - 158	104 - 158
16	2	1	ALA	ALA	GLY	GLY	D	D	104 - 158	104 - 158
17	2	1	ALA	ALA	GLY	GLY	E	E	104 - 158	104 - 158
18	2	1	ALA	ALA	GLY	GLY	F	F	104 - 158	104 - 158
19	2	1	ALA	ALA	GLY	GLY	G	G	104 - 158	104 - 158
20	2	1	ALA	ALA	GLY	GLY	H	H	104 - 158	104 - 158
21	2	1	ALA	ALA	GLY	GLY	I	I	104 - 158	104 - 158
22	2	1	ALA	ALA	GLY	GLY	J	J	104 - 158	104 - 158
23	2	1	ALA	ALA	GLY	GLY	K	K	104 - 158	104 - 158
24	2	1	ALA	ALA	GLY	GLY	L	L	104 - 158	104 - 158
25	3	1	SO4	SO4	SO4	SO4	A	M	250
26	3	1	SO4	SO4	SO4	SO4	B	O	250
27	3	1	SO4	SO4	SO4	SO4	C	R	250
28	3	1	SO4	SO4	SO4	SO4	D	T	250
29	3	1	SO4	SO4	SO4	SO4	E	U	250
30	3	1	SO4	SO4	SO4	SO4	F	V	250
31	3	1	SO4	SO4	SO4	SO4	G	Y	250
32	3	1	SO4	SO4	SO4	SO4	H	AA	250
33	3	1	SO4	SO4	SO4	SO4	I	CA	250
34	3	1	SO4	SO4	SO4	SO4	J	DA	250
35	3	1	SO4	SO4	SO4	SO4	K	FA	250
36	3	1	SO4	SO4	SO4	SO4	L	GA	250
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	GLY	GLY	B	B	104 - 158	104 - 158
14	2	2	ALA	ALA	GLY	GLY	A	A	104 - 158	104 - 158
15	2	2	ALA	ALA	GLY	GLY	C	C	104 - 158	104 - 158
16	2	2	ALA	ALA	GLY	GLY	D	D	104 - 158	104 - 158
17	2	2	ALA	ALA	GLY	GLY	E	E	104 - 158	104 - 158
18	2	2	ALA	ALA	GLY	GLY	F	F	104 - 158	104 - 158
19	2	2	ALA	ALA	GLY	GLY	G	G	104 - 158	104 - 158
20	2	2	ALA	ALA	GLY	GLY	H	H	104 - 158	104 - 158
21	2	2	ALA	ALA	GLY	GLY	I	I	104 - 158	104 - 158
22	2	2	ALA	ALA	GLY	GLY	J	J	104 - 158	104 - 158
23	2	2	ALA	ALA	GLY	GLY	K	K	104 - 158	104 - 158
24	2	2	ALA	ALA	GLY	GLY	L	L	104 - 158	104 - 158
25	3	2	SO4	SO4	SO4	SO4	B	O	250
26	3	2	SO4	SO4	SO4	SO4	A	M	250
27	3	2	SO4	SO4	SO4	SO4	C	R	250
28	3	2	SO4	SO4	SO4	SO4	D	T	250
29	3	2	SO4	SO4	SO4	SO4	E	U	250
30	3	2	SO4	SO4	SO4	SO4	F	V	250
31	3	2	SO4	SO4	SO4	SO4	G	Y	250
32	3	2	SO4	SO4	SO4	SO4	H	AA	250
33	3	2	SO4	SO4	SO4	SO4	I	CA	250
34	3	2	SO4	SO4	SO4	SO4	J	DA	250
35	3	2	SO4	SO4	SO4	SO4	K	FA	250
36	3	2	SO4	SO4	SO4	SO4	L	GA	250
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	SO4	SO4	C	C - R	104 - 250	104
14	2	3	ALA	ALA	SO4	SO4	A	A - M	104 - 250	104
15	2	3	ALA	ALA	SO4	SO4	B	B - O	104 - 250	104
16	2	3	ALA	ALA	SO4	SO4	D	D - T	104 - 250	104
17	2	3	ALA	ALA	SO4	SO4	E	E - U	104 - 250	104
18	2	3	ALA	ALA	SO4	SO4	F	F - V	104 - 250	104
19	2	3	ALA	ALA	SO4	SO4	G	G - Y	104 - 250	104
20	2	3	ALA	ALA	SO4	SO4	H	H - AA	104 - 250	104
21	2	3	ALA	ALA	SO4	SO4	I	I - CA	104 - 250	104
22	2	3	ALA	ALA	SO4	SO4	J	J - DA	104 - 250	104
23	2	3	ALA	ALA	SO4	SO4	K	K - FA	104 - 250	104
24	2	3	ALA	ALA	SO4	SO4	L	L - GA	104 - 250	104
25	3	3	SO4	SO4	SO4	SO4	C	R	250
26	3	3	SO4	SO4	SO4	SO4	A	M	250
27	3	3	SO4	SO4	SO4	SO4	B	O	250
28	3	3	SO4	SO4	SO4	SO4	D	T	250
29	3	3	SO4	SO4	SO4	SO4	E	U	250
30	3	3	SO4	SO4	SO4	SO4	F	V	250
31	3	3	SO4	SO4	SO4	SO4	G	Y	250
32	3	3	SO4	SO4	SO4	SO4	H	AA	250
33	3	3	SO4	SO4	SO4	SO4	I	CA	250
34	3	3	SO4	SO4	SO4	SO4	J	DA	250
35	3	3	SO4	SO4	SO4	SO4	K	FA	250
36	3	3	SO4	SO4	SO4	SO4	L	GA	250
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	GLY	GLY	D	D	104 - 158	104 - 158
14	2	4	ALA	ALA	GLY	GLY	A	A	104 - 158	104 - 158
15	2	4	ALA	ALA	GLY	GLY	B	B	104 - 158	104 - 158
16	2	4	ALA	ALA	GLY	GLY	C	C	104 - 158	104 - 158
17	2	4	ALA	ALA	GLY	GLY	E	E	104 - 158	104 - 158
18	2	4	ALA	ALA	GLY	GLY	F	F	104 - 158	104 - 158
19	2	4	ALA	ALA	GLY	GLY	G	G	104 - 158	104 - 158
20	2	4	ALA	ALA	GLY	GLY	H	H	104 - 158	104 - 158
21	2	4	ALA	ALA	GLY	GLY	I	I	104 - 158	104 - 158
22	2	4	ALA	ALA	GLY	GLY	J	J	104 - 158	104 - 158
23	2	4	ALA	ALA	GLY	GLY	K	K	104 - 158	104 - 158
24	2	4	ALA	ALA	GLY	GLY	L	L	104 - 158	104 - 158
25	3	4	SO4	SO4	SO4	SO4	D	T	250
26	3	4	SO4	SO4	SO4	SO4	A	M	250
27	3	4	SO4	SO4	SO4	SO4	B	O	250
28	3	4	SO4	SO4	SO4	SO4	C	R	250
29	3	4	SO4	SO4	SO4	SO4	E	U	250
30	3	4	SO4	SO4	SO4	SO4	F	V	250
31	3	4	SO4	SO4	SO4	SO4	G	Y	250
32	3	4	SO4	SO4	SO4	SO4	H	AA	250
33	3	4	SO4	SO4	SO4	SO4	I	CA	250
34	3	4	SO4	SO4	SO4	SO4	J	DA	250
35	3	4	SO4	SO4	SO4	SO4	K	FA	250
36	3	4	SO4	SO4	SO4	SO4	L	GA	250
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	GLY	GLY	E	E	104 - 158	104 - 158
14	2	5	ALA	ALA	GLY	GLY	A	A	104 - 158	104 - 158
15	2	5	ALA	ALA	GLY	GLY	B	B	104 - 158	104 - 158
16	2	5	ALA	ALA	GLY	GLY	C	C	104 - 158	104 - 158
17	2	5	ALA	ALA	GLY	GLY	D	D	104 - 158	104 - 158
18	2	5	ALA	ALA	GLY	GLY	F	F	104 - 158	104 - 158
19	2	5	ALA	ALA	GLY	GLY	G	G	104 - 158	104 - 158
20	2	5	ALA	ALA	GLY	GLY	H	H	104 - 158	104 - 158
21	2	5	ALA	ALA	GLY	GLY	I	I	104 - 158	104 - 158
22	2	5	ALA	ALA	GLY	GLY	J	J	104 - 158	104 - 158
23	2	5	ALA	ALA	GLY	GLY	K	K	104 - 158	104 - 158
24	2	5	ALA	ALA	GLY	GLY	L	L	104 - 158	104 - 158
25	3	5	SO4	SO4	SO4	SO4	E	U	250
26	3	5	SO4	SO4	SO4	SO4	A	M	250
27	3	5	SO4	SO4	SO4	SO4	B	O	250
28	3	5	SO4	SO4	SO4	SO4	C	R	250
29	3	5	SO4	SO4	SO4	SO4	D	T	250
30	3	5	SO4	SO4	SO4	SO4	F	V	250
31	3	5	SO4	SO4	SO4	SO4	G	Y	250
32	3	5	SO4	SO4	SO4	SO4	H	AA	250
33	3	5	SO4	SO4	SO4	SO4	I	CA	250
34	3	5	SO4	SO4	SO4	SO4	J	DA	250
35	3	5	SO4	SO4	SO4	SO4	K	FA	250
36	3	5	SO4	SO4	SO4	SO4	L	GA	250
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	GLY	GLY	F	F	104 - 158	104 - 158
14	2	6	ALA	ALA	GLY	GLY	A	A	104 - 158	104 - 158
15	2	6	ALA	ALA	GLY	GLY	B	B	104 - 158	104 - 158
16	2	6	ALA	ALA	GLY	GLY	C	C	104 - 158	104 - 158
17	2	6	ALA	ALA	GLY	GLY	D	D	104 - 158	104 - 158
18	2	6	ALA	ALA	GLY	GLY	E	E	104 - 158	104 - 158
19	2	6	ALA	ALA	GLY	GLY	G	G	104 - 158	104 - 158
20	2	6	ALA	ALA	GLY	GLY	H	H	104 - 158	104 - 158
21	2	6	ALA	ALA	GLY	GLY	I	I	104 - 158	104 - 158
22	2	6	ALA	ALA	GLY	GLY	J	J	104 - 158	104 - 158
23	2	6	ALA	ALA	GLY	GLY	K	K	104 - 158	104 - 158
24	2	6	ALA	ALA	GLY	GLY	L	L	104 - 158	104 - 158
25	3	6	SO4	SO4	SO4	SO4	F	V	250
26	3	6	SO4	SO4	SO4	SO4	A	M	250
27	3	6	SO4	SO4	SO4	SO4	B	O	250
28	3	6	SO4	SO4	SO4	SO4	C	R	250
29	3	6	SO4	SO4	SO4	SO4	D	T	250
30	3	6	SO4	SO4	SO4	SO4	E	U	250
31	3	6	SO4	SO4	SO4	SO4	G	Y	250
32	3	6	SO4	SO4	SO4	SO4	H	AA	250
33	3	6	SO4	SO4	SO4	SO4	I	CA	250
34	3	6	SO4	SO4	SO4	SO4	J	DA	250
35	3	6	SO4	SO4	SO4	SO4	K	FA	250
36	3	6	SO4	SO4	SO4	SO4	L	GA	250
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	GLY	GLY	G	G	104 - 158	104 - 158
14	2	7	ALA	ALA	GLY	GLY	A	A	104 - 158	104 - 158
15	2	7	ALA	ALA	GLY	GLY	B	B	104 - 158	104 - 158
16	2	7	ALA	ALA	GLY	GLY	C	C	104 - 158	104 - 158
17	2	7	ALA	ALA	GLY	GLY	D	D	104 - 158	104 - 158
18	2	7	ALA	ALA	GLY	GLY	E	E	104 - 158	104 - 158
19	2	7	ALA	ALA	GLY	GLY	F	F	104 - 158	104 - 158
20	2	7	ALA	ALA	GLY	GLY	H	H	104 - 158	104 - 158
21	2	7	ALA	ALA	GLY	GLY	I	I	104 - 158	104 - 158
22	2	7	ALA	ALA	GLY	GLY	J	J	104 - 158	104 - 158
23	2	7	ALA	ALA	GLY	GLY	K	K	104 - 158	104 - 158
24	2	7	ALA	ALA	GLY	GLY	L	L	104 - 158	104 - 158
25	3	7	SO4	SO4	SO4	SO4	G	Y	250
26	3	7	SO4	SO4	SO4	SO4	A	M	250
27	3	7	SO4	SO4	SO4	SO4	B	O	250
28	3	7	SO4	SO4	SO4	SO4	C	R	250
29	3	7	SO4	SO4	SO4	SO4	D	T	250
30	3	7	SO4	SO4	SO4	SO4	E	U	250
31	3	7	SO4	SO4	SO4	SO4	F	V	250
32	3	7	SO4	SO4	SO4	SO4	H	AA	250
33	3	7	SO4	SO4	SO4	SO4	I	CA	250
34	3	7	SO4	SO4	SO4	SO4	J	DA	250
35	3	7	SO4	SO4	SO4	SO4	K	FA	250
36	3	7	SO4	SO4	SO4	SO4	L	GA	250
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	GLY	GLY	H	H	104 - 158	104 - 158
14	2	8	ALA	ALA	GLY	GLY	A	A	104 - 158	104 - 158
15	2	8	ALA	ALA	GLY	GLY	B	B	104 - 158	104 - 158
16	2	8	ALA	ALA	GLY	GLY	C	C	104 - 158	104 - 158
17	2	8	ALA	ALA	GLY	GLY	D	D	104 - 158	104 - 158
18	2	8	ALA	ALA	GLY	GLY	E	E	104 - 158	104 - 158
19	2	8	ALA	ALA	GLY	GLY	F	F	104 - 158	104 - 158
20	2	8	ALA	ALA	GLY	GLY	G	G	104 - 158	104 - 158
21	2	8	ALA	ALA	GLY	GLY	I	I	104 - 158	104 - 158
22	2	8	ALA	ALA	GLY	GLY	J	J	104 - 158	104 - 158
23	2	8	ALA	ALA	GLY	GLY	K	K	104 - 158	104 - 158
24	2	8	ALA	ALA	GLY	GLY	L	L	104 - 158	104 - 158
25	3	8	SO4	SO4	SO4	SO4	H	AA	250
26	3	8	SO4	SO4	SO4	SO4	A	M	250
27	3	8	SO4	SO4	SO4	SO4	B	O	250
28	3	8	SO4	SO4	SO4	SO4	C	R	250
29	3	8	SO4	SO4	SO4	SO4	D	T	250
30	3	8	SO4	SO4	SO4	SO4	E	U	250
31	3	8	SO4	SO4	SO4	SO4	F	V	250
32	3	8	SO4	SO4	SO4	SO4	G	Y	250
33	3	8	SO4	SO4	SO4	SO4	I	CA	250
34	3	8	SO4	SO4	SO4	SO4	J	DA	250
35	3	8	SO4	SO4	SO4	SO4	K	FA	250
36	3	8	SO4	SO4	SO4	SO4	L	GA	250
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	GLY	GLY	I	I	104 - 158	104 - 158
14	2	9	ALA	ALA	GLY	GLY	A	A	104 - 158	104 - 158
15	2	9	ALA	ALA	GLY	GLY	B	B	104 - 158	104 - 158
16	2	9	ALA	ALA	GLY	GLY	C	C	104 - 158	104 - 158
17	2	9	ALA	ALA	GLY	GLY	D	D	104 - 158	104 - 158
18	2	9	ALA	ALA	GLY	GLY	E	E	104 - 158	104 - 158
19	2	9	ALA	ALA	GLY	GLY	F	F	104 - 158	104 - 158
20	2	9	ALA	ALA	GLY	GLY	G	G	104 - 158	104 - 158
21	2	9	ALA	ALA	GLY	GLY	H	H	104 - 158	104 - 158
22	2	9	ALA	ALA	GLY	GLY	J	J	104 - 158	104 - 158
23	2	9	ALA	ALA	GLY	GLY	K	K	104 - 158	104 - 158
24	2	9	ALA	ALA	GLY	GLY	L	L	104 - 158	104 - 158
25	3	9	SO4	SO4	SO4	SO4	I	CA	250
26	3	9	SO4	SO4	SO4	SO4	A	M	250
27	3	9	SO4	SO4	SO4	SO4	B	O	250
28	3	9	SO4	SO4	SO4	SO4	C	R	250
29	3	9	SO4	SO4	SO4	SO4	D	T	250
30	3	9	SO4	SO4	SO4	SO4	E	U	250
31	3	9	SO4	SO4	SO4	SO4	F	V	250
32	3	9	SO4	SO4	SO4	SO4	G	Y	250
33	3	9	SO4	SO4	SO4	SO4	H	AA	250
34	3	9	SO4	SO4	SO4	SO4	J	DA	250
35	3	9	SO4	SO4	SO4	SO4	K	FA	250
36	3	9	SO4	SO4	SO4	SO4	L	GA	250
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	GLY	GLY	J	J	104 - 158	104 - 158
14	2	10	ALA	ALA	GLY	GLY	A	A	104 - 158	104 - 158
15	2	10	ALA	ALA	GLY	GLY	B	B	104 - 158	104 - 158
16	2	10	ALA	ALA	GLY	GLY	C	C	104 - 158	104 - 158
17	2	10	ALA	ALA	GLY	GLY	D	D	104 - 158	104 - 158
18	2	10	ALA	ALA	GLY	GLY	E	E	104 - 158	104 - 158
19	2	10	ALA	ALA	GLY	GLY	F	F	104 - 158	104 - 158
20	2	10	ALA	ALA	GLY	GLY	G	G	104 - 158	104 - 158
21	2	10	ALA	ALA	GLY	GLY	H	H	104 - 158	104 - 158
22	2	10	ALA	ALA	GLY	GLY	I	I	104 - 158	104 - 158
23	2	10	ALA	ALA	GLY	GLY	K	K	104 - 158	104 - 158
24	2	10	ALA	ALA	GLY	GLY	L	L	104 - 158	104 - 158
25	3	10	SO4	SO4	SO4	SO4	J	DA	250
26	3	10	SO4	SO4	SO4	SO4	A	M	250
27	3	10	SO4	SO4	SO4	SO4	B	O	250
28	3	10	SO4	SO4	SO4	SO4	C	R	250
29	3	10	SO4	SO4	SO4	SO4	D	T	250
30	3	10	SO4	SO4	SO4	SO4	E	U	250
31	3	10	SO4	SO4	SO4	SO4	F	V	250
32	3	10	SO4	SO4	SO4	SO4	G	Y	250
33	3	10	SO4	SO4	SO4	SO4	H	AA	250
34	3	10	SO4	SO4	SO4	SO4	I	CA	250
35	3	10	SO4	SO4	SO4	SO4	K	FA	250
36	3	10	SO4	SO4	SO4	SO4	L	GA	250
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	K	K	1 - 102	1 - 102
12	1	11	MET	MET	ARG	ARG	L	L	1 - 102	1 - 102
13	2	11	ALA	ALA	GLY	GLY	K	K	104 - 158	104 - 158
14	2	11	ALA	ALA	GLY	GLY	A	A	104 - 158	104 - 158
15	2	11	ALA	ALA	GLY	GLY	B	B	104 - 158	104 - 158
16	2	11	ALA	ALA	GLY	GLY	C	C	104 - 158	104 - 158
17	2	11	ALA	ALA	GLY	GLY	D	D	104 - 158	104 - 158
18	2	11	ALA	ALA	GLY	GLY	E	E	104 - 158	104 - 158
19	2	11	ALA	ALA	GLY	GLY	F	F	104 - 158	104 - 158
20	2	11	ALA	ALA	GLY	GLY	G	G	104 - 158	104 - 158
21	2	11	ALA	ALA	GLY	GLY	H	H	104 - 158	104 - 158
22	2	11	ALA	ALA	GLY	GLY	I	I	104 - 158	104 - 158
23	2	11	ALA	ALA	GLY	GLY	K	K	104 - 158	104 - 158
24	2	11	ALA	ALA	GLY	GLY	L	L	104 - 158	104 - 158
25	3	11	SO4	SO4	SO4	SO4	K	FA	250
26	3	11	SO4	SO4	SO4	SO4	A	M	250
27	3	11	SO4	SO4	SO4	SO4	B	O	250
28	3	11	SO4	SO4	SO4	SO4	C	R	250
29	3	11	SO4	SO4	SO4	SO4	D	T	250
30	3	11	SO4	SO4	SO4	SO4	E	U	250
31	3	11	SO4	SO4	SO4	SO4	F	V	250
32	3	11	SO4	SO4	SO4	SO4	G	Y	250
33	3	11	SO4	SO4	SO4	SO4	H	AA	250
34	3	11	SO4	SO4	SO4	SO4	I	CA	250
35	3	11	SO4	SO4	SO4	SO4	K	FA	250
36	3	11	SO4	SO4	SO4	SO4	L	GA	250
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	GLY	GLY	L	L	104 - 158	104 - 158
14	2	12	ALA	ALA	GLY	GLY	A	A	104 - 158	104 - 158
15	2	12	ALA	ALA	GLY	GLY	B	B	104 - 158	104 - 158
16	2	12	ALA	ALA	GLY	GLY	C	C	104 - 158	104 - 158
17	2	12	ALA	ALA	GLY	GLY	D	D	104 - 158	104 - 158
18	2	12	ALA	ALA	GLY	GLY	E	E	104 - 158	104 - 158
19	2	12	ALA	ALA	GLY	GLY	F	F	104 - 158	104 - 158
20	2	12	ALA	ALA	GLY	GLY	G	G	104 - 158	104 - 158
21	2	12	ALA	ALA	GLY	GLY	H	H	104 - 158	104 - 158
22	2	12	ALA	ALA	GLY	GLY	I	I	104 - 158	104 - 158
23	2	12	ALA	ALA	GLY	GLY	J	J	104 - 158	104 - 158
24	2	12	ALA	ALA	GLY	GLY	K	K	104 - 158	104 - 158
25	3	12	SO4	SO4	SO4	SO4	L	GA	250
26	3	12	SO4	SO4	SO4	SO4	A	M	250
27	3	12	SO4	SO4	SO4	SO4	B	O	250
28	3	12	SO4	SO4	SO4	SO4	C	R	250
29	3	12	SO4	SO4	SO4	SO4	D	T	250
30	3	12	SO4	SO4	SO4	SO4	E	U	250
31	3	12	SO4	SO4	SO4	SO4	F	V	250
32	3	12	SO4	SO4	SO4	SO4	G	Y	250
33	3	12	SO4	SO4	SO4	SO4	H	AA	250
34	3	12	SO4	SO4	SO4	SO4	I	CA	250
35	3	12	SO4	SO4	SO4	SO4	J	DA	250
36	3	12	SO4	SO4	SO4	SO4	K	FA	250
1	1	13	HEM	HEM	HEM	HEM	B	Q	200
2	1	13	HEM	HEM	HEM	HEM	C	S	200
3	1	13	HEM	HEM	HEM	HEM	F	X	200
4	1	13	HEM	HEM	HEM	HEM	H	BA	200
5	1	13	HEM	HEM	HEM	HEM	J	EA	200
6	1	13	HEM	HEM	HEM	HEM	L	HA	200
1	1	14	HEM	HEM	HEM	HEM	C	S	200
2	1	14	HEM	HEM	HEM	HEM	B	Q	200
3	1	14	HEM	HEM	HEM	HEM	F	X	200
4	1	14	HEM	HEM	HEM	HEM	H	BA	200
5	1	14	HEM	HEM	HEM	HEM	J	EA	200
6	1	14	HEM	HEM	HEM	HEM	L	HA	200
1	1	15	HEM	HEM	HEM	HEM	F	X	200
2	1	15	HEM	HEM	HEM	HEM	B	Q	200
3	1	15	HEM	HEM	HEM	HEM	C	S	200
4	1	15	HEM	HEM	HEM	HEM	H	BA	200
5	1	15	HEM	HEM	HEM	HEM	J	EA	200
6	1	15	HEM	HEM	HEM	HEM	L	HA	200
1	1	16	HEM	HEM	HEM	HEM	H	BA	200
2	1	16	HEM	HEM	HEM	HEM	B	Q	200
3	1	16	HEM	HEM	HEM	HEM	C	S	200
4	1	16	HEM	HEM	HEM	HEM	F	X	200
5	1	16	HEM	HEM	HEM	HEM	J	EA	200
6	1	16	HEM	HEM	HEM	HEM	L	HA	200
1	1	17	HEM	HEM	HEM	HEM	J	EA	200
2	1	17	HEM	HEM	HEM	HEM	B	Q	200
3	1	17	HEM	HEM	HEM	HEM	C	S	200
4	1	17	HEM	HEM	HEM	HEM	F	X	200
5	1	17	HEM	HEM	HEM	HEM	H	BA	200
6	1	17	HEM	HEM	HEM	HEM	L	HA	200
1	1	18	HEM	HEM	HEM	HEM	L	HA	200
2	1	18	HEM	HEM	HEM	HEM	B	Q	200
3	1	18	HEM	HEM	HEM	HEM	C	S	200
4	1	18	HEM	HEM	HEM	HEM	F	X	200
5	1	18	HEM	HEM	HEM	HEM	H	BA	200
6	1	18	HEM	HEM	HEM	HEM	J	EA	200

NCS ensembles :

#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 K12 (bacteria) / Strain: K-12 / Gene: bfr, b3336, JW3298 / 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-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME Mass: 616.487 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₃₄H₃₂FeN₄O₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 399 / Source method: isolated from a natural source / Formula: H₂O

-
Experiment

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

-
Sample preparation

Crystal	Density Matthews: 3.47 Å³/Da / Density % sol: 64.59 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 5 Details: 1.8 M AMMONIUM SULFATE, 0.1 M TRI- SODIUM CITRATE PH 5.0. CRYSTALS LATER SOAKED IN CRYOPROTECTANT AT PH 7, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K, pH 5.00

-
Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 1.072
Detector	Date: Jan 1, 2006
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.072 Å / Relative weight: 1
Reflection	Resolution: 2.7→35 Å / Num. obs: 84897 / % possible obs: 98.8 % / Observed criterion σ(I): 1 / Redundancy: 6.5 % / R_sym value: 0.101 / Net I/σ(I): 14.5
Reflection shell	Resolution: 2.7→2.85 Å / Redundancy: 1.7 % / Mean I/σ(I) obs: 5 / R_sym value: 0.202 / % possible all: 93.7

-
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: PDB ENTRY 1BCF

1bcf

Resolution: 2.7→35.11 Å / Cor.coef. F_o:F_c: 0.941 / Cor.coef. F_o:F_c free: 0.93 / SU B: 9.995 / SU ML: 0.209 / Cross valid method: THROUGHOUT / ESU R: 0.728 / ESU R Free: 0.33 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.263	4239	5 %	RANDOM
R_work	0.242	-	-	-
obs	0.243	80604	98.7 %	-

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: 6.29 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.1 Å²	0 Å²	0 Å²
2-	-	0.1 Å²	0 Å²
3-	-	-	-0.2 Å²

Refinement step

Cycle: LAST / Resolution: 2.7→35.11 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15912	0	338	399	16649

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.017	0.021	16552
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.817	2.021	22392
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.689	5	1956
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.763	24.805	924
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	22.104	15	3168
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	22.581	15	132
X-RAY DIFFRACTION	r_chiral_restr	0.17	0.2	2328
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	12648
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.225	0.2	8197
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.316	0.2	11275
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.159	0.2	628
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.226	0.2	150
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.227	0.2	35
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	0.757	1.5	9863
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.138	2	15240
X-RAY DIFFRACTION	r_scbond_it	2.07	3	7627
X-RAY DIFFRACTION	r_scangle_it	3.354	4.5	7128
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	1322	tight positional	0.01	0.05
1	2	B	1322	tight positional	0.01	0.05
1	3	C	1322	tight positional	0.01	0.05
1	4	D	1322	tight positional	0.01	0.05
1	5	E	1322	tight positional	0.01	0.05
1	6	F	1322	tight positional	0.01	0.05
1	7	G	1322	tight positional	0.01	0.05
1	8	H	1322	tight positional	0.01	0.05
1	9	I	1322	tight positional	0.01	0.05
1	10	J	1322	tight positional	0.01	0.05
1	11	K	1322	tight positional	0.01	0.05
1	12	L	1322	tight positional	0.01	0.05
2	1	B	1322	tight positional	0.01	0.05
2	2	A	1322	tight positional	0.01	0.05
2	3	C	1322	tight positional	0.01	0.05
2	4	D	1322	tight positional	0.01	0.05
2	5	E	1322	tight positional	0.01	0.05
2	6	F	1322	tight positional	0.01	0.05
2	7	G	1322	tight positional	0.01	0.05
2	8	H	1322	tight positional	0.01	0.05
2	9	I	1322	tight positional	0.01	0.05
2	10	J	1322	tight positional	0.01	0.05
2	11	K	1322	tight positional	0.01	0.05
2	12	L	1322	tight positional	0.01	0.05
3	1	C	1327	tight positional	0.01	0.05
3	2	A	1327	tight positional	0.01	0.05
3	3	B	1327	tight positional	0.01	0.05
3	4	D	1327	tight positional	0.01	0.05
3	5	E	1327	tight positional	0.01	0.05
3	6	F	1327	tight positional	0.01	0.05
3	7	G	1327	tight positional	0.01	0.05
3	8	H	1327	tight positional	0.01	0.05
3	9	I	1327	tight positional	0.01	0.05
3	10	J	1327	tight positional	0.01	0.05
3	11	K	1327	tight positional	0.01	0.05
3	12	L	1327	tight positional	0.01	0.05
4	1	D	1322	tight positional	0.01	0.05
4	2	A	1322	tight positional	0.01	0.05
4	3	B	1322	tight positional	0.01	0.05
4	4	C	1322	tight positional	0.01	0.05
4	5	E	1322	tight positional	0.01	0.05
4	6	F	1322	tight positional	0.01	0.05
4	7	G	1322	tight positional	0.01	0.05
4	8	H	1322	tight positional	0.01	0.05
4	9	I	1322	tight positional	0.01	0.05
4	10	J	1322	tight positional	0.01	0.05
4	11	K	1322	tight positional	0.01	0.05
4	12	L	1322	tight positional	0.01	0.05
5	1	E	1322	tight positional	0.01	0.05
5	2	A	1322	tight positional	0.01	0.05
5	3	B	1322	tight positional	0.01	0.05
5	4	C	1322	tight positional	0.01	0.05
5	5	D	1322	tight positional	0.01	0.05
5	6	F	1322	tight positional	0.01	0.05
5	7	G	1322	tight positional	0.01	0.05
5	8	H	1322	tight positional	0.01	0.05
5	9	I	1322	tight positional	0.01	0.05
5	10	J	1322	tight positional	0.01	0.05
5	11	K	1322	tight positional	0.01	0.05
5	12	L	1322	tight positional	0.01	0.05
6	1	F	1322	tight positional	0.01	0.05
6	2	A	1322	tight positional	0.01	0.05
6	3	B	1322	tight positional	0.01	0.05
6	4	C	1322	tight positional	0.01	0.05
6	5	D	1322	tight positional	0.01	0.05
6	6	E	1322	tight positional	0.01	0.05
6	7	G	1322	tight positional	0.01	0.05
6	8	H	1322	tight positional	0.01	0.05
6	9	I	1322	tight positional	0.01	0.05
6	10	J	1322	tight positional	0.01	0.05
6	11	K	1322	tight positional	0.01	0.05
6	12	L	1322	tight positional	0.01	0.05
7	1	G	1322	tight positional	0.01	0.05
7	2	A	1322	tight positional	0.01	0.05
7	3	B	1322	tight positional	0.01	0.05
7	4	C	1322	tight positional	0.01	0.05
7	5	D	1322	tight positional	0.01	0.05
7	6	E	1322	tight positional	0.01	0.05
7	7	F	1322	tight positional	0.01	0.05
7	8	H	1322	tight positional	0.01	0.05
7	9	I	1322	tight positional	0.01	0.05
7	10	J	1322	tight positional	0.01	0.05
7	11	K	1322	tight positional	0.01	0.05
7	12	L	1322	tight positional	0.01	0.05
8	1	H	1322	tight positional	0.01	0.05
8	2	A	1322	tight positional	0.01	0.05
8	3	B	1322	tight positional	0.01	0.05
8	4	C	1322	tight positional	0.01	0.05
8	5	D	1322	tight positional	0.01	0.05
8	6	E	1322	tight positional	0.01	0.05
8	7	F	1322	tight positional	0.01	0.05
8	8	G	1322	tight positional	0.01	0.05
8	9	I	1322	tight positional	0.01	0.05
8	10	J	1322	tight positional	0.01	0.05
8	11	K	1322	tight positional	0.01	0.05
8	12	L	1322	tight positional	0.01	0.05
9	1	I	1322	tight positional	0.01	0.05
9	2	A	1322	tight positional	0.01	0.05
9	3	B	1322	tight positional	0.01	0.05
9	4	C	1322	tight positional	0.01	0.05
9	5	D	1322	tight positional	0.01	0.05
9	6	E	1322	tight positional	0.01	0.05
9	7	F	1322	tight positional	0.01	0.05
9	8	G	1322	tight positional	0.01	0.05
9	9	H	1322	tight positional	0.01	0.05
9	10	J	1322	tight positional	0.01	0.05
9	11	K	1322	tight positional	0.01	0.05
9	12	L	1322	tight positional	0.01	0.05
10	1	J	1322	tight positional	0.01	0.05
10	2	A	1322	tight positional	0.01	0.05
10	3	B	1322	tight positional	0.01	0.05
10	4	C	1322	tight positional	0.01	0.05
10	5	D	1322	tight positional	0.01	0.05
10	6	E	1322	tight positional	0.01	0.05
10	7	F	1322	tight positional	0.01	0.05
10	8	G	1322	tight positional	0.01	0.05
10	9	H	1322	tight positional	0.01	0.05
10	10	I	1322	tight positional	0.01	0.05
10	11	K	1322	tight positional	0.01	0.05
10	12	L	1322	tight positional	0.01	0.05
11	1	K	1322	tight positional	0.01	0.05
11	2	A	1322	tight positional	0.01	0.05
11	3	B	1322	tight positional	0.01	0.05
11	4	C	1322	tight positional	0.01	0.05
11	5	D	1322	tight positional	0.01	0.05
11	6	E	1322	tight positional	0.01	0.05
11	7	F	1322	tight positional	0.01	0.05
11	8	G	1322	tight positional	0.01	0.05
11	9	H	1322	tight positional	0.01	0.05
11	10	I	1322	tight positional	0.01	0.05
11	1	K	1322	tight positional	0.01	0.05
11	12	L	1322	tight positional	0.01	0.05
12	1	L	1322	tight positional	0.01	0.05
12	2	A	1322	tight positional	0.01	0.05
12	3	B	1322	tight positional	0.01	0.05
12	4	C	1322	tight positional	0.01	0.05
12	5	D	1322	tight positional	0.01	0.05
12	6	E	1322	tight positional	0.01	0.05
12	7	F	1322	tight positional	0.01	0.05
12	8	G	1322	tight positional	0.01	0.05
12	9	H	1322	tight positional	0.01	0.05
12	10	I	1322	tight positional	0.01	0.05
12	11	J	1322	tight positional	0.01	0.05
12	12	K	1322	tight positional	0.01	0.05
13	1	B	43	tight positional	0	0.05
13	13	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	14	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	15	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	16	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	17	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	18	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	1322	tight thermal	0.01	0.5
1	2	B	1322	tight thermal	0.01	0.5
1	3	C	1322	tight thermal	0.01	0.5
1	4	D	1322	tight thermal	0.01	0.5
1	5	E	1322	tight thermal	0.01	0.5
1	6	F	1322	tight thermal	0.01	0.5
1	7	G	1322	tight thermal	0.01	0.5
1	8	H	1322	tight thermal	0.01	0.5
1	9	I	1322	tight thermal	0.01	0.5
1	10	J	1322	tight thermal	0.02	0.5
1	11	K	1322	tight thermal	0.01	0.5
1	12	L	1322	tight thermal	0.01	0.5
2	1	B	1322	tight thermal	0.01	0.5
2	2	A	1322	tight thermal	0.01	0.5
2	3	C	1322	tight thermal	0.01	0.5
2	4	D	1322	tight thermal	0.01	0.5
2	5	E	1322	tight thermal	0.01	0.5
2	6	F	1322	tight thermal	0.01	0.5
2	7	G	1322	tight thermal	0.01	0.5
2	8	H	1322	tight thermal	0.01	0.5
2	9	I	1322	tight thermal	0.01	0.5
2	10	J	1322	tight thermal	0.02	0.5
2	11	K	1322	tight thermal	0.01	0.5
2	12	L	1322	tight thermal	0.01	0.5
3	1	C	1327	tight thermal	0.01	0.5
3	2	A	1327	tight thermal	0.01	0.5
3	3	B	1327	tight thermal	0.01	0.5
3	4	D	1327	tight thermal	0.01	0.5
3	5	E	1327	tight thermal	0.01	0.5
3	6	F	1327	tight thermal	0.01	0.5
3	7	G	1327	tight thermal	0.01	0.5
3	8	H	1327	tight thermal	0.01	0.5
3	9	I	1327	tight thermal	0.01	0.5
3	10	J	1327	tight thermal	0.02	0.5
3	11	K	1327	tight thermal	0.01	0.5
3	12	L	1327	tight thermal	0.01	0.5
4	1	D	1322	tight thermal	0.01	0.5
4	2	A	1322	tight thermal	0.01	0.5
4	3	B	1322	tight thermal	0.01	0.5
4	4	C	1322	tight thermal	0.01	0.5
4	5	E	1322	tight thermal	0.01	0.5
4	6	F	1322	tight thermal	0.01	0.5
4	7	G	1322	tight thermal	0.01	0.5
4	8	H	1322	tight thermal	0.01	0.5
4	9	I	1322	tight thermal	0.01	0.5
4	10	J	1322	tight thermal	0.02	0.5
4	11	K	1322	tight thermal	0.01	0.5
4	12	L	1322	tight thermal	0.01	0.5
5	1	E	1322	tight thermal	0.01	0.5
5	2	A	1322	tight thermal	0.01	0.5
5	3	B	1322	tight thermal	0.01	0.5
5	4	C	1322	tight thermal	0.01	0.5
5	5	D	1322	tight thermal	0.01	0.5
5	6	F	1322	tight thermal	0.01	0.5
5	7	G	1322	tight thermal	0.01	0.5
5	8	H	1322	tight thermal	0.01	0.5
5	9	I	1322	tight thermal	0.01	0.5
5	10	J	1322	tight thermal	0.02	0.5
5	11	K	1322	tight thermal	0.01	0.5
5	12	L	1322	tight thermal	0.01	0.5
6	1	F	1322	tight thermal	0.01	0.5
6	2	A	1322	tight thermal	0.01	0.5
6	3	B	1322	tight thermal	0.01	0.5
6	4	C	1322	tight thermal	0.01	0.5
6	5	D	1322	tight thermal	0.01	0.5
6	6	E	1322	tight thermal	0.01	0.5
6	7	G	1322	tight thermal	0.01	0.5
6	8	H	1322	tight thermal	0.01	0.5
6	9	I	1322	tight thermal	0.01	0.5
6	10	J	1322	tight thermal	0.02	0.5
6	11	K	1322	tight thermal	0.01	0.5
6	12	L	1322	tight thermal	0.01	0.5
7	1	G	1322	tight thermal	0.01	0.5
7	2	A	1322	tight thermal	0.01	0.5
7	3	B	1322	tight thermal	0.01	0.5
7	4	C	1322	tight thermal	0.01	0.5
7	5	D	1322	tight thermal	0.01	0.5
7	6	E	1322	tight thermal	0.01	0.5
7	7	F	1322	tight thermal	0.01	0.5
7	8	H	1322	tight thermal	0.01	0.5
7	9	I	1322	tight thermal	0.01	0.5
7	10	J	1322	tight thermal	0.02	0.5
7	11	K	1322	tight thermal	0.01	0.5
7	12	L	1322	tight thermal	0.01	0.5
8	1	H	1322	tight thermal	0.01	0.5
8	2	A	1322	tight thermal	0.01	0.5
8	3	B	1322	tight thermal	0.01	0.5
8	4	C	1322	tight thermal	0.01	0.5
8	5	D	1322	tight thermal	0.01	0.5
8	6	E	1322	tight thermal	0.01	0.5
8	7	F	1322	tight thermal	0.01	0.5
8	8	G	1322	tight thermal	0.01	0.5
8	9	I	1322	tight thermal	0.01	0.5
8	10	J	1322	tight thermal	0.02	0.5
8	11	K	1322	tight thermal	0.01	0.5
8	12	L	1322	tight thermal	0.01	0.5
9	1	I	1322	tight thermal	0.01	0.5
9	2	A	1322	tight thermal	0.01	0.5
9	3	B	1322	tight thermal	0.01	0.5
9	4	C	1322	tight thermal	0.01	0.5
9	5	D	1322	tight thermal	0.01	0.5
9	6	E	1322	tight thermal	0.01	0.5
9	7	F	1322	tight thermal	0.01	0.5
9	8	G	1322	tight thermal	0.01	0.5
9	9	H	1322	tight thermal	0.01	0.5
9	10	J	1322	tight thermal	0.02	0.5
9	11	K	1322	tight thermal	0.01	0.5
9	12	L	1322	tight thermal	0.01	0.5
10	1	J	1322	tight thermal	0.02	0.5
10	2	A	1322	tight thermal	0.01	0.5
10	3	B	1322	tight thermal	0.01	0.5
10	4	C	1322	tight thermal	0.01	0.5
10	5	D	1322	tight thermal	0.01	0.5
10	6	E	1322	tight thermal	0.01	0.5
10	7	F	1322	tight thermal	0.01	0.5
10	8	G	1322	tight thermal	0.01	0.5
10	9	H	1322	tight thermal	0.01	0.5
10	10	I	1322	tight thermal	0.01	0.5
10	11	K	1322	tight thermal	0.01	0.5
10	12	L	1322	tight thermal	0.01	0.5
11	1	K	1322	tight thermal	0.01	0.5
11	2	A	1322	tight thermal	0.01	0.5
11	3	B	1322	tight thermal	0.01	0.5
11	4	C	1322	tight thermal	0.01	0.5
11	5	D	1322	tight thermal	0.01	0.5
11	6	E	1322	tight thermal	0.01	0.5
11	7	F	1322	tight thermal	0.01	0.5
11	8	G	1322	tight thermal	0.01	0.5
11	9	H	1322	tight thermal	0.01	0.5
11	10	I	1322	tight thermal	0.01	0.5
11	1	K	1322	tight thermal	0.01	0.5
11	12	L	1322	tight thermal	0.01	0.5
12	1	L	1322	tight thermal	0.01	0.5
12	2	A	1322	tight thermal	0.01	0.5
12	3	B	1322	tight thermal	0.01	0.5
12	4	C	1322	tight thermal	0.01	0.5
12	5	D	1322	tight thermal	0.01	0.5
12	6	E	1322	tight thermal	0.01	0.5
12	7	F	1322	tight thermal	0.01	0.5
12	8	G	1322	tight thermal	0.01	0.5
12	9	H	1322	tight thermal	0.01	0.5
12	10	I	1322	tight thermal	0.01	0.5
12	11	J	1322	tight thermal	0.02	0.5
12	12	K	1322	tight thermal	0.01	0.5
13	1	B	43	tight thermal	0	0.5
13	13	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	14	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	15	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	16	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	17	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	18	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: 2.7→2.77 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.355	276	-
R_work	0.346	5357	-
obs	-	-	90.11 %

-
News

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