PDB-3ghq: Crystal Structure of E. coli W35F BFR mutant

Basic information

• Entry: Database: PDB / ID: 3ghq
• Title: Crystal Structure of E. coli W35F BFR mutant
• Components: Bacterioferritin
• Keywords: METAL BINDING PROTEIN / BFR / W35F / Heme / Iron / Iron storage

Function / homology

Function:

ferroxidase / intracellular sequestering of iron ion / ferroxidase activity / ferric iron binding / iron ion transport / oxidoreductase activity / iron ion binding / heme binding / protein homodimerization activity / membrane / identical protein binding / cytosol

Domain/homology:

Bacterioferritin signature. / Bacterioferritin / Ferritin, core subunit, four-helix bundle / Ferritin / Ferritin-like diiron domain / Ferritin-like diiron domain profile. / Ferritin/DPS protein domain / Ferritin-like domain / Ferritin-like / Ferritin-like superfamily / Up-down Bundle / Mainly Alpha

Component:

: / PROTOPORPHYRIN IX CONTAINING FE / Bacterioferritin

• Biological species: Escherichia coli K-12 (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.7 Å
• Authors: Crow, A. / Lawson, T.L. / Lewin, A. / Moore, G.R. / Le Brun, N.E.
• Citation: Journal: Biochemistry / Year: 2009; Title: Monitoring the iron status of the ferroxidase center of Escherichia coli bacterioferritin using fluorescence spectroscopy.; Authors: Lawson, T.L. / Crow, A. / Lewin, A. / Yasmin, S. / Moore, G.R. / Le Brun, N.E.

History

Deposition	Mar 4, 2009	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Oct 6, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Nov 10, 2021	Group: Database references / Derived calculations Category: database_2 / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3	Nov 1, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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

Summary:

• 228 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	228,134	51
Polymers	221,748	12
Non-polymers	6,386	39
Water	9,656	536

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

Summary:

• defined by author&software
• 456 kDa, 24 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	456,268	102
Polymers	443,495	24
Non-polymers	12,773	78
Water	432	24

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	7_555	y,x,-z	1

Calculated values:

Buried area	74370 Å2
ΔGint	-256 kcal/mol
Surface area	137020 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	207.641, 207.641, 142.430
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
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
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
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
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
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
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
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
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
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
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
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
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	GLY	GLY	A	A	1 - 158	1 - 158
2	1	1	MET	MET	GLY	GLY	B	B	1 - 158	1 - 158
3	1	1	MET	MET	GLY	GLY	C	C	1 - 158	1 - 158
4	1	1	MET	MET	GLY	GLY	D	D	1 - 158	1 - 158
5	1	1	MET	MET	GLY	GLY	E	E	1 - 158	1 - 158
6	1	1	MET	MET	GLY	GLY	F	F	1 - 158	1 - 158
7	1	1	MET	MET	GLY	GLY	G	G	1 - 158	1 - 158
8	1	1	MET	MET	GLY	GLY	H	H	1 - 158	1 - 158
9	1	1	MET	MET	GLY	GLY	I	I	1 - 158	1 - 158
10	1	1	MET	MET	GLY	GLY	J	J	1 - 158	1 - 158
11	1	1	MET	MET	GLY	GLY	K	K	1 - 158	1 - 158
12	1	1	MET	MET	GLY	GLY	L	L	1 - 158	1 - 158
1	2	1	FE	FE	FE	FE	A	N	300
2	2	1	FE	FE	FE	FE	B	S	300
3	2	1	FE	FE	FE	FE	C	V	300
4	2	1	FE	FE	FE	FE	D	Z	300
5	2	1	FE	FE	FE	FE	E	BA	300
6	2	1	FE	FE	FE	FE	F	EA	300
7	2	1	FE	FE	FE	FE	G	IA	300
8	2	1	FE	FE	FE	FE	H	NA	300
9	2	1	FE	FE	FE	FE	I	PA	300
10	2	1	FE	FE	FE	FE	J	SA	300
11	2	1	FE	FE	FE	FE	K	UA	300
12	2	1	FE	FE	FE	FE	L	YA	300
1	1	2	MET	MET	GLY	GLY	B	B	1 - 158	1 - 158
2	1	2	MET	MET	GLY	GLY	A	A	1 - 158	1 - 158
3	1	2	MET	MET	GLY	GLY	C	C	1 - 158	1 - 158
4	1	2	MET	MET	GLY	GLY	D	D	1 - 158	1 - 158
5	1	2	MET	MET	GLY	GLY	E	E	1 - 158	1 - 158
6	1	2	MET	MET	GLY	GLY	F	F	1 - 158	1 - 158
7	1	2	MET	MET	GLY	GLY	G	G	1 - 158	1 - 158
8	1	2	MET	MET	GLY	GLY	H	H	1 - 158	1 - 158
9	1	2	MET	MET	GLY	GLY	I	I	1 - 158	1 - 158
10	1	2	MET	MET	GLY	GLY	J	J	1 - 158	1 - 158
11	1	2	MET	MET	GLY	GLY	K	K	1 - 158	1 - 158
12	1	2	MET	MET	GLY	GLY	L	L	1 - 158	1 - 158
1	2	2	FE	FE	FE	FE	B	S	300
2	2	2	FE	FE	FE	FE	A	N	300
3	2	2	FE	FE	FE	FE	C	V	300
4	2	2	FE	FE	FE	FE	D	Z	300
5	2	2	FE	FE	FE	FE	E	BA	300
6	2	2	FE	FE	FE	FE	F	EA	300
7	2	2	FE	FE	FE	FE	G	IA	300
8	2	2	FE	FE	FE	FE	H	NA	300
9	2	2	FE	FE	FE	FE	I	PA	300
10	2	2	FE	FE	FE	FE	J	SA	300
11	2	2	FE	FE	FE	FE	K	UA	300
12	2	2	FE	FE	FE	FE	L	YA	300
1	1	3	MET	MET	GLY	GLY	C	C	1 - 158	1 - 158
2	1	3	MET	MET	GLY	GLY	A	A	1 - 158	1 - 158
3	1	3	MET	MET	GLY	GLY	B	B	1 - 158	1 - 158
4	1	3	MET	MET	GLY	GLY	D	D	1 - 158	1 - 158
5	1	3	MET	MET	GLY	GLY	E	E	1 - 158	1 - 158
6	1	3	MET	MET	GLY	GLY	F	F	1 - 158	1 - 158
7	1	3	MET	MET	GLY	GLY	G	G	1 - 158	1 - 158
8	1	3	MET	MET	GLY	GLY	H	H	1 - 158	1 - 158
9	1	3	MET	MET	GLY	GLY	I	I	1 - 158	1 - 158
10	1	3	MET	MET	GLY	GLY	J	J	1 - 158	1 - 158
11	1	3	MET	MET	GLY	GLY	K	K	1 - 158	1 - 158
12	1	3	MET	MET	GLY	GLY	L	L	1 - 158	1 - 158
1	2	3	FE	FE	FE	FE	C	V	300
2	2	3	FE	FE	FE	FE	A	N	300
3	2	3	FE	FE	FE	FE	B	S	300
4	2	3	FE	FE	FE	FE	D	Z	300
5	2	3	FE	FE	FE	FE	E	BA	300
6	2	3	FE	FE	FE	FE	F	EA	300
7	2	3	FE	FE	FE	FE	G	IA	300
8	2	3	FE	FE	FE	FE	H	NA	300
9	2	3	FE	FE	FE	FE	I	PA	300
10	2	3	FE	FE	FE	FE	J	SA	300
11	2	3	FE	FE	FE	FE	K	UA	300
12	2	3	FE	FE	FE	FE	L	YA	300
1	1	4	MET	MET	GLY	GLY	D	D	1 - 158	1 - 158
2	1	4	MET	MET	GLY	GLY	A	A	1 - 158	1 - 158
3	1	4	MET	MET	GLY	GLY	B	B	1 - 158	1 - 158
4	1	4	MET	MET	GLY	GLY	C	C	1 - 158	1 - 158
5	1	4	MET	MET	GLY	GLY	E	E	1 - 158	1 - 158
6	1	4	MET	MET	GLY	GLY	F	F	1 - 158	1 - 158
7	1	4	MET	MET	GLY	GLY	G	G	1 - 158	1 - 158
8	1	4	MET	MET	GLY	GLY	H	H	1 - 158	1 - 158
9	1	4	MET	MET	GLY	GLY	I	I	1 - 158	1 - 158
10	1	4	MET	MET	GLY	GLY	J	J	1 - 158	1 - 158
11	1	4	MET	MET	GLY	GLY	K	K	1 - 158	1 - 158
12	1	4	MET	MET	GLY	GLY	L	L	1 - 158	1 - 158
1	2	4	FE	FE	FE	FE	D	Z	300
2	2	4	FE	FE	FE	FE	A	N	300
3	2	4	FE	FE	FE	FE	B	S	300
4	2	4	FE	FE	FE	FE	C	V	300
5	2	4	FE	FE	FE	FE	E	BA	300
6	2	4	FE	FE	FE	FE	F	EA	300
7	2	4	FE	FE	FE	FE	G	IA	300
8	2	4	FE	FE	FE	FE	H	NA	300
9	2	4	FE	FE	FE	FE	I	PA	300
10	2	4	FE	FE	FE	FE	J	SA	300
11	2	4	FE	FE	FE	FE	K	UA	300
12	2	4	FE	FE	FE	FE	L	YA	300
1	1	5	MET	MET	GLY	GLY	E	E	1 - 158	1 - 158
2	1	5	MET	MET	GLY	GLY	A	A	1 - 158	1 - 158
3	1	5	MET	MET	GLY	GLY	B	B	1 - 158	1 - 158
4	1	5	MET	MET	GLY	GLY	C	C	1 - 158	1 - 158
5	1	5	MET	MET	GLY	GLY	D	D	1 - 158	1 - 158
6	1	5	MET	MET	GLY	GLY	F	F	1 - 158	1 - 158
7	1	5	MET	MET	GLY	GLY	G	G	1 - 158	1 - 158
8	1	5	MET	MET	GLY	GLY	H	H	1 - 158	1 - 158
9	1	5	MET	MET	GLY	GLY	I	I	1 - 158	1 - 158
10	1	5	MET	MET	GLY	GLY	J	J	1 - 158	1 - 158
11	1	5	MET	MET	GLY	GLY	K	K	1 - 158	1 - 158
12	1	5	MET	MET	GLY	GLY	L	L	1 - 158	1 - 158
1	2	5	FE	FE	FE	FE	E	BA	300
2	2	5	FE	FE	FE	FE	A	N	300
3	2	5	FE	FE	FE	FE	B	S	300
4	2	5	FE	FE	FE	FE	C	V	300
5	2	5	FE	FE	FE	FE	D	Z	300
6	2	5	FE	FE	FE	FE	F	EA	300
7	2	5	FE	FE	FE	FE	G	IA	300
8	2	5	FE	FE	FE	FE	H	NA	300
9	2	5	FE	FE	FE	FE	I	PA	300
10	2	5	FE	FE	FE	FE	J	SA	300
11	2	5	FE	FE	FE	FE	K	UA	300
12	2	5	FE	FE	FE	FE	L	YA	300
1	1	6	MET	MET	GLY	GLY	F	F	1 - 158	1 - 158
2	1	6	MET	MET	GLY	GLY	A	A	1 - 158	1 - 158
3	1	6	MET	MET	GLY	GLY	B	B	1 - 158	1 - 158
4	1	6	MET	MET	GLY	GLY	C	C	1 - 158	1 - 158
5	1	6	MET	MET	GLY	GLY	D	D	1 - 158	1 - 158
6	1	6	MET	MET	GLY	GLY	E	E	1 - 158	1 - 158
7	1	6	MET	MET	GLY	GLY	G	G	1 - 158	1 - 158
8	1	6	MET	MET	GLY	GLY	H	H	1 - 158	1 - 158
9	1	6	MET	MET	GLY	GLY	I	I	1 - 158	1 - 158
10	1	6	MET	MET	GLY	GLY	J	J	1 - 158	1 - 158
11	1	6	MET	MET	GLY	GLY	K	K	1 - 158	1 - 158
12	1	6	MET	MET	GLY	GLY	L	L	1 - 158	1 - 158
1	2	6	FE	FE	FE	FE	F	EA	300
2	2	6	FE	FE	FE	FE	A	N	300
3	2	6	FE	FE	FE	FE	B	S	300
4	2	6	FE	FE	FE	FE	C	V	300
5	2	6	FE	FE	FE	FE	D	Z	300
6	2	6	FE	FE	FE	FE	E	BA	300
7	2	6	FE	FE	FE	FE	G	IA	300
8	2	6	FE	FE	FE	FE	H	NA	300
9	2	6	FE	FE	FE	FE	I	PA	300
10	2	6	FE	FE	FE	FE	J	SA	300
11	2	6	FE	FE	FE	FE	K	UA	300
12	2	6	FE	FE	FE	FE	L	YA	300
1	1	7	MET	MET	GLY	GLY	G	G	1 - 158	1 - 158
2	1	7	MET	MET	GLY	GLY	A	A	1 - 158	1 - 158
3	1	7	MET	MET	GLY	GLY	B	B	1 - 158	1 - 158
4	1	7	MET	MET	GLY	GLY	C	C	1 - 158	1 - 158
5	1	7	MET	MET	GLY	GLY	D	D	1 - 158	1 - 158
6	1	7	MET	MET	GLY	GLY	E	E	1 - 158	1 - 158
7	1	7	MET	MET	GLY	GLY	F	F	1 - 158	1 - 158
8	1	7	MET	MET	GLY	GLY	H	H	1 - 158	1 - 158
9	1	7	MET	MET	GLY	GLY	I	I	1 - 158	1 - 158
10	1	7	MET	MET	GLY	GLY	J	J	1 - 158	1 - 158
11	1	7	MET	MET	GLY	GLY	K	K	1 - 158	1 - 158
12	1	7	MET	MET	GLY	GLY	L	L	1 - 158	1 - 158
1	2	7	FE	FE	FE	FE	G	IA	300
2	2	7	FE	FE	FE	FE	A	N	300
3	2	7	FE	FE	FE	FE	B	S	300
4	2	7	FE	FE	FE	FE	C	V	300
5	2	7	FE	FE	FE	FE	D	Z	300
6	2	7	FE	FE	FE	FE	E	BA	300
7	2	7	FE	FE	FE	FE	F	EA	300
8	2	7	FE	FE	FE	FE	H	NA	300
9	2	7	FE	FE	FE	FE	I	PA	300
10	2	7	FE	FE	FE	FE	J	SA	300
11	2	7	FE	FE	FE	FE	K	UA	300
12	2	7	FE	FE	FE	FE	L	YA	300
1	1	8	MET	MET	GLY	GLY	H	H	1 - 158	1 - 158
2	1	8	MET	MET	GLY	GLY	A	A	1 - 158	1 - 158
3	1	8	MET	MET	GLY	GLY	B	B	1 - 158	1 - 158
4	1	8	MET	MET	GLY	GLY	C	C	1 - 158	1 - 158
5	1	8	MET	MET	GLY	GLY	D	D	1 - 158	1 - 158
6	1	8	MET	MET	GLY	GLY	E	E	1 - 158	1 - 158
7	1	8	MET	MET	GLY	GLY	F	F	1 - 158	1 - 158
8	1	8	MET	MET	GLY	GLY	G	G	1 - 158	1 - 158
9	1	8	MET	MET	GLY	GLY	I	I	1 - 158	1 - 158
10	1	8	MET	MET	GLY	GLY	J	J	1 - 158	1 - 158
11	1	8	MET	MET	GLY	GLY	K	K	1 - 158	1 - 158
12	1	8	MET	MET	GLY	GLY	L	L	1 - 158	1 - 158
1	2	8	FE	FE	FE	FE	H	NA	300
2	2	8	FE	FE	FE	FE	A	N	300
3	2	8	FE	FE	FE	FE	B	S	300
4	2	8	FE	FE	FE	FE	C	V	300
5	2	8	FE	FE	FE	FE	D	Z	300
6	2	8	FE	FE	FE	FE	E	BA	300
7	2	8	FE	FE	FE	FE	F	EA	300
8	2	8	FE	FE	FE	FE	G	IA	300
9	2	8	FE	FE	FE	FE	I	PA	300
10	2	8	FE	FE	FE	FE	J	SA	300
11	2	8	FE	FE	FE	FE	K	UA	300
12	2	8	FE	FE	FE	FE	L	YA	300
1	1	9	MET	MET	GLY	GLY	I	I	1 - 158	1 - 158
2	1	9	MET	MET	GLY	GLY	A	A	1 - 158	1 - 158
3	1	9	MET	MET	GLY	GLY	B	B	1 - 158	1 - 158
4	1	9	MET	MET	GLY	GLY	C	C	1 - 158	1 - 158
5	1	9	MET	MET	GLY	GLY	D	D	1 - 158	1 - 158
6	1	9	MET	MET	GLY	GLY	E	E	1 - 158	1 - 158
7	1	9	MET	MET	GLY	GLY	F	F	1 - 158	1 - 158
8	1	9	MET	MET	GLY	GLY	G	G	1 - 158	1 - 158
9	1	9	MET	MET	GLY	GLY	H	H	1 - 158	1 - 158
10	1	9	MET	MET	GLY	GLY	J	J	1 - 158	1 - 158
11	1	9	MET	MET	GLY	GLY	K	K	1 - 158	1 - 158
12	1	9	MET	MET	GLY	GLY	L	L	1 - 158	1 - 158
1	2	9	FE	FE	FE	FE	I	PA	300
2	2	9	FE	FE	FE	FE	A	N	300
3	2	9	FE	FE	FE	FE	B	S	300
4	2	9	FE	FE	FE	FE	C	V	300
5	2	9	FE	FE	FE	FE	D	Z	300
6	2	9	FE	FE	FE	FE	E	BA	300
7	2	9	FE	FE	FE	FE	F	EA	300
8	2	9	FE	FE	FE	FE	G	IA	300
9	2	9	FE	FE	FE	FE	H	NA	300
10	2	9	FE	FE	FE	FE	J	SA	300
11	2	9	FE	FE	FE	FE	K	UA	300
12	2	9	FE	FE	FE	FE	L	YA	300
1	1	10	MET	MET	GLY	GLY	J	J	1 - 158	1 - 158
2	1	10	MET	MET	GLY	GLY	A	A	1 - 158	1 - 158
3	1	10	MET	MET	GLY	GLY	B	B	1 - 158	1 - 158
4	1	10	MET	MET	GLY	GLY	C	C	1 - 158	1 - 158
5	1	10	MET	MET	GLY	GLY	D	D	1 - 158	1 - 158
6	1	10	MET	MET	GLY	GLY	E	E	1 - 158	1 - 158
7	1	10	MET	MET	GLY	GLY	F	F	1 - 158	1 - 158
8	1	10	MET	MET	GLY	GLY	G	G	1 - 158	1 - 158
9	1	10	MET	MET	GLY	GLY	H	H	1 - 158	1 - 158
10	1	10	MET	MET	GLY	GLY	I	I	1 - 158	1 - 158
11	1	10	MET	MET	GLY	GLY	K	K	1 - 158	1 - 158
12	1	10	MET	MET	GLY	GLY	L	L	1 - 158	1 - 158
1	2	10	FE	FE	FE	FE	J	SA	300
2	2	10	FE	FE	FE	FE	A	N	300
3	2	10	FE	FE	FE	FE	B	S	300
4	2	10	FE	FE	FE	FE	C	V	300
5	2	10	FE	FE	FE	FE	D	Z	300
6	2	10	FE	FE	FE	FE	E	BA	300
7	2	10	FE	FE	FE	FE	F	EA	300
8	2	10	FE	FE	FE	FE	G	IA	300
9	2	10	FE	FE	FE	FE	H	NA	300
10	2	10	FE	FE	FE	FE	I	PA	300
11	2	10	FE	FE	FE	FE	K	UA	300
12	2	10	FE	FE	FE	FE	L	YA	300
1	1	11	MET	MET	GLY	GLY	K	K	1 - 158	1 - 158
2	1	11	MET	MET	GLY	GLY	A	A	1 - 158	1 - 158
3	1	11	MET	MET	GLY	GLY	B	B	1 - 158	1 - 158
4	1	11	MET	MET	GLY	GLY	C	C	1 - 158	1 - 158
5	1	11	MET	MET	GLY	GLY	D	D	1 - 158	1 - 158
6	1	11	MET	MET	GLY	GLY	E	E	1 - 158	1 - 158
7	1	11	MET	MET	GLY	GLY	F	F	1 - 158	1 - 158
8	1	11	MET	MET	GLY	GLY	G	G	1 - 158	1 - 158
9	1	11	MET	MET	GLY	GLY	H	H	1 - 158	1 - 158
10	1	11	MET	MET	GLY	GLY	I	I	1 - 158	1 - 158
11	1	11	MET	MET	GLY	GLY	J	J	1 - 158	1 - 158
12	1	11	MET	MET	GLY	GLY	L	L	1 - 158	1 - 158
1	2	11	FE	FE	FE	FE	K	UA	300
2	2	11	FE	FE	FE	FE	A	N	300
3	2	11	FE	FE	FE	FE	B	S	300
4	2	11	FE	FE	FE	FE	C	V	300
5	2	11	FE	FE	FE	FE	D	Z	300
6	2	11	FE	FE	FE	FE	E	BA	300
7	2	11	FE	FE	FE	FE	F	EA	300
8	2	11	FE	FE	FE	FE	G	IA	300
9	2	11	FE	FE	FE	FE	H	NA	300
10	2	11	FE	FE	FE	FE	I	PA	300
11	2	11	FE	FE	FE	FE	J	SA	300
12	2	11	FE	FE	FE	FE	L	YA	300
1	1	12	MET	MET	GLY	GLY	L	L	1 - 158	1 - 158
2	1	12	MET	MET	GLY	GLY	A	A	1 - 158	1 - 158
3	1	12	MET	MET	GLY	GLY	B	B	1 - 158	1 - 158
4	1	12	MET	MET	GLY	GLY	C	C	1 - 158	1 - 158
5	1	12	MET	MET	GLY	GLY	D	D	1 - 158	1 - 158
6	1	12	MET	MET	GLY	GLY	E	E	1 - 158	1 - 158
7	1	12	MET	MET	GLY	GLY	F	F	1 - 158	1 - 158
8	1	12	MET	MET	GLY	GLY	G	G	1 - 158	1 - 158
9	1	12	MET	MET	GLY	GLY	H	H	1 - 158	1 - 158
10	1	12	MET	MET	GLY	GLY	I	I	1 - 158	1 - 158
11	1	12	MET	MET	GLY	GLY	J	J	1 - 158	1 - 158
12	1	12	MET	MET	GLY	GLY	K	K	1 - 158	1 - 158
1	2	12	FE	FE	FE	FE	L	YA	300
2	2	12	FE	FE	FE	FE	A	N	300
3	2	12	FE	FE	FE	FE	B	S	300
4	2	12	FE	FE	FE	FE	C	V	300
5	2	12	FE	FE	FE	FE	D	Z	300
6	2	12	FE	FE	FE	FE	E	BA	300
7	2	12	FE	FE	FE	FE	F	EA	300
8	2	12	FE	FE	FE	FE	G	IA	300
9	2	12	FE	FE	FE	FE	H	NA	300
10	2	12	FE	FE	FE	FE	I	PA	300
11	2	12	FE	FE	FE	FE	J	SA	300
12	2	12	FE	FE	FE	FE	K	UA	300
1	1	13	HEM	HEM	HEM	HEM	A	O	200
2	1	13	HEM	HEM	HEM	HEM	D	X	200
3	1	13	HEM	HEM	HEM	HEM	F	CA	200
4	1	13	HEM	HEM	HEM	HEM	G	JA	200
5	1	13	HEM	HEM	HEM	HEM	I	QA	200
6	1	13	HEM	HEM	HEM	HEM	L	WA	200
1	1	14	HEM	HEM	HEM	HEM	D	X	200
2	1	14	HEM	HEM	HEM	HEM	A	O	200
3	1	14	HEM	HEM	HEM	HEM	F	CA	200
4	1	14	HEM	HEM	HEM	HEM	G	JA	200
5	1	14	HEM	HEM	HEM	HEM	I	QA	200
6	1	14	HEM	HEM	HEM	HEM	L	WA	200
1	1	15	HEM	HEM	HEM	HEM	F	CA	200
2	1	15	HEM	HEM	HEM	HEM	A	O	200
3	1	15	HEM	HEM	HEM	HEM	D	X	200
4	1	15	HEM	HEM	HEM	HEM	G	JA	200
5	1	15	HEM	HEM	HEM	HEM	I	QA	200
6	1	15	HEM	HEM	HEM	HEM	L	WA	200
1	1	16	HEM	HEM	HEM	HEM	G	JA	200
2	1	16	HEM	HEM	HEM	HEM	A	O	200
3	1	16	HEM	HEM	HEM	HEM	D	X	200
4	1	16	HEM	HEM	HEM	HEM	F	CA	200
5	1	16	HEM	HEM	HEM	HEM	I	QA	200
6	1	16	HEM	HEM	HEM	HEM	L	WA	200
1	1	17	HEM	HEM	HEM	HEM	I	QA	200
2	1	17	HEM	HEM	HEM	HEM	A	O	200
3	1	17	HEM	HEM	HEM	HEM	D	X	200
4	1	17	HEM	HEM	HEM	HEM	F	CA	200
5	1	17	HEM	HEM	HEM	HEM	G	JA	200
6	1	17	HEM	HEM	HEM	HEM	L	WA	200
1	1	18	HEM	HEM	HEM	HEM	L	WA	200
2	1	18	HEM	HEM	HEM	HEM	A	O	200
3	1	18	HEM	HEM	HEM	HEM	D	X	200
4	1	18	HEM	HEM	HEM	HEM	F	CA	200
5	1	18	HEM	HEM	HEM	HEM	G	JA	200
6	1	18	HEM	HEM	HEM	HEM	I	QA	200

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18

Components

#1: Protein

A B C D E F G H I J K L
Bacterioferritin / / BFR / Cytochrome b-1 / Cytochrome b-557

Details:

Mass: 18478.979 Da / Num. of mol.: 12 / Mutation: W35F
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli K-12 (bacteria) / Gene: b3336, bfr, JW3298 / Production host: Escherichia coli (E. coli) / References: UniProt: P0ABD3

#2: Chemical

A-250 A-159 A-160 B-250 B-159 C-250 C-159 D-250 E-250 F-250 F-159 F-160 G-250 G-159 G-160 H-250 I-250 J-250 K-250 K-159 ...
ChemComp-SO4 / SULFATE ION / Sulfate

Details:

Mass: 96.063 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: SO₄

#3: Chemical

A-300 B-300 C-300 D-300 E-300 F-300 G-300 H-300 I-300 J-300 K-300 L-300
ChemComp-FE / FE (III) ION / Iron

Details:

Mass: 55.845 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Fe

#4: Chemical

A-200 D-200 F-200 G-200 I-200 L-200
ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME / Heme B

Details:

Mass: 616.487 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₃₄H₃₂FeN₄O₄

#5: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 536 / 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 ų/Da / Density % sol: 64.47 %
• Crystal grow: Temperature: 289 K / pH: 5 ; Details: 2.45M Ammonium Sulfate, 0.1M sodium Citrate pH 5.0, temperature 289K

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 1.7429 Å
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1.7429 Å / Relative weight: 1
• Reflection: Resolution: 2.7→35 Å / Num. all: 81605 / Num. obs: 81605 / % possible obs: 95.6 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1 / Redundancy: 10.4 % / R_sym value: 0.146 / Net I/σ(I): 17.2
• Reflection shell: Resolution: 2.7→2.85 Å / Redundancy: 4.9 % / Mean I/σ(I) obs: 3.8 / R_sym value: 0.469 / % possible all: 76.8

Processing

Software

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

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 3E1J

3e1j

Resolution: 2.7→34.61 Å / Cor.coef. F_o:F_c: 0.94 / Cor.coef. F_o:F_c free: 0.93 / SU B: 10.647 / SU ML: 0.22 / Cross valid method: THROUGHOUT / ESU R: 0.866 / ESU R Free: 0.34 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.26169	4090	5 %	RANDOM
Rwork	0.24326	-	-	-
obs	0.24419	77457	95.41 %	-

• 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: 11.481 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.08 Å2	0 Å2	0 Å2
2-	-	-0.08 Å2	0 Å2
3-	-	-	0.15 Å2

Refinement step

Cycle: LAST / Resolution: 2.7→34.61 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15876	0	375	536	16787

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.016	0.021	16524
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.554	2.026	22338
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.645	5	1956
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	40.038	24.805	924
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	21.1	15	3168
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	23.965	15	132
X-RAY DIFFRACTION	r_chiral_restr	0.127	0.2	2328
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	12612
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.232	0.2	8328
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.319	0.2	11199
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.186	0.2	649
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined	0.014	0.2	3
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.217	0.2	158
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.165	0.2	30
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	0.754	1.5	9828
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.206	2	15240
X-RAY DIFFRACTION	r_scbond_it	2.172	3	7527
X-RAY DIFFRACTION	r_scangle_it	3.497	4.5	7074
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	1324	tight positional	0.01	0.05
1	2	B	1324	tight positional	0.01	0.05
1	3	C	1324	tight positional	0.01	0.05
1	4	D	1324	tight positional	0.01	0.05
1	5	E	1324	tight positional	0.01	0.05
1	6	F	1324	tight positional	0.01	0.05
1	7	G	1324	tight positional	0.01	0.05
1	8	H	1324	tight positional	0.01	0.05
1	9	I	1324	tight positional	0.01	0.05
1	10	J	1324	tight positional	0.01	0.05
1	11	K	1324	tight positional	0.01	0.05
1	12	L	1324	tight positional	0.01	0.05
2	1	B	1324	tight positional	0.01	0.05
2	2	A	1324	tight positional	0.01	0.05
2	3	C	1324	tight positional	0.01	0.05
2	4	D	1324	tight positional	0.01	0.05
2	5	E	1324	tight positional	0.01	0.05
2	6	F	1324	tight positional	0.01	0.05
2	7	G	1324	tight positional	0.01	0.05
2	8	H	1324	tight positional	0.01	0.05
2	9	I	1324	tight positional	0.01	0.05
2	10	J	1324	tight positional	0.01	0.05
2	11	K	1324	tight positional	0.01	0.05
2	12	L	1324	tight positional	0.01	0.05
3	1	C	1324	tight positional	0.01	0.05
3	2	A	1324	tight positional	0.01	0.05
3	3	B	1324	tight positional	0.01	0.05
3	4	D	1324	tight positional	0.01	0.05
3	5	E	1324	tight positional	0.01	0.05
3	6	F	1324	tight positional	0.01	0.05
3	7	G	1324	tight positional	0.01	0.05
3	8	H	1324	tight positional	0.01	0.05
3	9	I	1324	tight positional	0.01	0.05
3	10	J	1324	tight positional	0.01	0.05
3	11	K	1324	tight positional	0.01	0.05
3	12	L	1324	tight positional	0.01	0.05
4	1	D	1324	tight positional	0.01	0.05
4	2	A	1324	tight positional	0.01	0.05
4	3	B	1324	tight positional	0.01	0.05
4	4	C	1324	tight positional	0.01	0.05
4	5	E	1324	tight positional	0.01	0.05
4	6	F	1324	tight positional	0.01	0.05
4	7	G	1324	tight positional	0.01	0.05
4	8	H	1324	tight positional	0.01	0.05
4	9	I	1324	tight positional	0.01	0.05
4	10	J	1324	tight positional	0.01	0.05
4	11	K	1324	tight positional	0.01	0.05
4	12	L	1324	tight positional	0.01	0.05
5	1	E	1324	tight positional	0.01	0.05
5	2	A	1324	tight positional	0.01	0.05
5	3	B	1324	tight positional	0.01	0.05
5	4	C	1324	tight positional	0.01	0.05
5	5	D	1324	tight positional	0.01	0.05
5	6	F	1324	tight positional	0.01	0.05
5	7	G	1324	tight positional	0.01	0.05
5	8	H	1324	tight positional	0.01	0.05
5	9	I	1324	tight positional	0.01	0.05
5	10	J	1324	tight positional	0.01	0.05
5	11	K	1324	tight positional	0.01	0.05
5	12	L	1324	tight positional	0.01	0.05
6	1	F	1324	tight positional	0.01	0.05
6	2	A	1324	tight positional	0.01	0.05
6	3	B	1324	tight positional	0.01	0.05
6	4	C	1324	tight positional	0.01	0.05
6	5	D	1324	tight positional	0.01	0.05
6	6	E	1324	tight positional	0.01	0.05
6	7	G	1324	tight positional	0.01	0.05
6	8	H	1324	tight positional	0.01	0.05
6	9	I	1324	tight positional	0.01	0.05
6	10	J	1324	tight positional	0.01	0.05
6	11	K	1324	tight positional	0.01	0.05
6	12	L	1324	tight positional	0.01	0.05
7	1	G	1324	tight positional	0.01	0.05
7	2	A	1324	tight positional	0.01	0.05
7	3	B	1324	tight positional	0.01	0.05
7	4	C	1324	tight positional	0.01	0.05
7	5	D	1324	tight positional	0.01	0.05
7	6	E	1324	tight positional	0.01	0.05
7	7	F	1324	tight positional	0.01	0.05
7	8	H	1324	tight positional	0.01	0.05
7	9	I	1324	tight positional	0.01	0.05
7	10	J	1324	tight positional	0.01	0.05
7	11	K	1324	tight positional	0.01	0.05
7	12	L	1324	tight positional	0.01	0.05
8	1	H	1324	tight positional	0.01	0.05
8	2	A	1324	tight positional	0.01	0.05
8	3	B	1324	tight positional	0.01	0.05
8	4	C	1324	tight positional	0.01	0.05
8	5	D	1324	tight positional	0.01	0.05
8	6	E	1324	tight positional	0.01	0.05
8	7	F	1324	tight positional	0.01	0.05
8	8	G	1324	tight positional	0.01	0.05
8	9	I	1324	tight positional	0.01	0.05
8	10	J	1324	tight positional	0.01	0.05
8	11	K	1324	tight positional	0.01	0.05
8	12	L	1324	tight positional	0.01	0.05
9	1	I	1324	tight positional	0.01	0.05
9	2	A	1324	tight positional	0.01	0.05
9	3	B	1324	tight positional	0.01	0.05
9	4	C	1324	tight positional	0.01	0.05
9	5	D	1324	tight positional	0.01	0.05
9	6	E	1324	tight positional	0.01	0.05
9	7	F	1324	tight positional	0.01	0.05
9	8	G	1324	tight positional	0.01	0.05
9	9	H	1324	tight positional	0.01	0.05
9	10	J	1324	tight positional	0.01	0.05
9	11	K	1324	tight positional	0.01	0.05
9	12	L	1324	tight positional	0.01	0.05
10	1	J	1324	tight positional	0.01	0.05
10	2	A	1324	tight positional	0.01	0.05
10	3	B	1324	tight positional	0.01	0.05
10	4	C	1324	tight positional	0.01	0.05
10	5	D	1324	tight positional	0.01	0.05
10	6	E	1324	tight positional	0.01	0.05
10	7	F	1324	tight positional	0.01	0.05
10	8	G	1324	tight positional	0.01	0.05
10	9	H	1324	tight positional	0.01	0.05
10	10	I	1324	tight positional	0.01	0.05
10	11	K	1324	tight positional	0.01	0.05
10	12	L	1324	tight positional	0.01	0.05
11	1	K	1324	tight positional	0.01	0.05
11	2	A	1324	tight positional	0.01	0.05
11	3	B	1324	tight positional	0.01	0.05
11	4	C	1324	tight positional	0.01	0.05
11	5	D	1324	tight positional	0.01	0.05
11	6	E	1324	tight positional	0.01	0.05
11	7	F	1324	tight positional	0.01	0.05
11	8	G	1324	tight positional	0.01	0.05
11	9	H	1324	tight positional	0.01	0.05
11	10	I	1324	tight positional	0.01	0.05
11	11	J	1324	tight positional	0.01	0.05
11	12	L	1324	tight positional	0.01	0.05
12	1	L	1324	tight positional	0.01	0.05
12	2	A	1324	tight positional	0.01	0.05
12	3	B	1324	tight positional	0.01	0.05
12	4	C	1324	tight positional	0.01	0.05
12	5	D	1324	tight positional	0.01	0.05
12	6	E	1324	tight positional	0.01	0.05
12	7	F	1324	tight positional	0.01	0.05
12	8	G	1324	tight positional	0.01	0.05
12	9	H	1324	tight positional	0.01	0.05
12	10	I	1324	tight positional	0.01	0.05
12	11	J	1324	tight positional	0.01	0.05
12	12	K	1324	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	0.01	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	0.01	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	0.01	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	0.01	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	0.01	0.05
18	1	L	43	tight positional	0.01	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	1324	tight thermal	0.01	0.5
1	2	B	1324	tight thermal	0.01	0.5
1	3	C	1324	tight thermal	0.01	0.5
1	4	D	1324	tight thermal	0.01	0.5
1	5	E	1324	tight thermal	0.01	0.5
1	6	F	1324	tight thermal	0.01	0.5
1	7	G	1324	tight thermal	0.01	0.5
1	8	H	1324	tight thermal	0.01	0.5
1	9	I	1324	tight thermal	0.01	0.5
1	10	J	1324	tight thermal	0.01	0.5
1	11	K	1324	tight thermal	0.01	0.5
1	12	L	1324	tight thermal	0.01	0.5
2	1	B	1324	tight thermal	0.01	0.5
2	2	A	1324	tight thermal	0.01	0.5
2	3	C	1324	tight thermal	0.01	0.5
2	4	D	1324	tight thermal	0.01	0.5
2	5	E	1324	tight thermal	0.01	0.5
2	6	F	1324	tight thermal	0.01	0.5
2	7	G	1324	tight thermal	0.01	0.5
2	8	H	1324	tight thermal	0.01	0.5
2	9	I	1324	tight thermal	0.01	0.5
2	10	J	1324	tight thermal	0.01	0.5
2	11	K	1324	tight thermal	0.01	0.5
2	12	L	1324	tight thermal	0.01	0.5
3	1	C	1324	tight thermal	0.01	0.5
3	2	A	1324	tight thermal	0.01	0.5
3	3	B	1324	tight thermal	0.01	0.5
3	4	D	1324	tight thermal	0.01	0.5
3	5	E	1324	tight thermal	0.01	0.5
3	6	F	1324	tight thermal	0.01	0.5
3	7	G	1324	tight thermal	0.01	0.5
3	8	H	1324	tight thermal	0.01	0.5
3	9	I	1324	tight thermal	0.01	0.5
3	10	J	1324	tight thermal	0.01	0.5
3	11	K	1324	tight thermal	0.01	0.5
3	12	L	1324	tight thermal	0.01	0.5
4	1	D	1324	tight thermal	0.01	0.5
4	2	A	1324	tight thermal	0.01	0.5
4	3	B	1324	tight thermal	0.01	0.5
4	4	C	1324	tight thermal	0.01	0.5
4	5	E	1324	tight thermal	0.01	0.5
4	6	F	1324	tight thermal	0.01	0.5
4	7	G	1324	tight thermal	0.01	0.5
4	8	H	1324	tight thermal	0.01	0.5
4	9	I	1324	tight thermal	0.01	0.5
4	10	J	1324	tight thermal	0.01	0.5
4	11	K	1324	tight thermal	0.01	0.5
4	12	L	1324	tight thermal	0.01	0.5
5	1	E	1324	tight thermal	0.01	0.5
5	2	A	1324	tight thermal	0.01	0.5
5	3	B	1324	tight thermal	0.01	0.5
5	4	C	1324	tight thermal	0.01	0.5
5	5	D	1324	tight thermal	0.01	0.5
5	6	F	1324	tight thermal	0.01	0.5
5	7	G	1324	tight thermal	0.01	0.5
5	8	H	1324	tight thermal	0.01	0.5
5	9	I	1324	tight thermal	0.01	0.5
5	10	J	1324	tight thermal	0.01	0.5
5	11	K	1324	tight thermal	0.01	0.5
5	12	L	1324	tight thermal	0.01	0.5
6	1	F	1324	tight thermal	0.01	0.5
6	2	A	1324	tight thermal	0.01	0.5
6	3	B	1324	tight thermal	0.01	0.5
6	4	C	1324	tight thermal	0.01	0.5
6	5	D	1324	tight thermal	0.01	0.5
6	6	E	1324	tight thermal	0.01	0.5
6	7	G	1324	tight thermal	0.01	0.5
6	8	H	1324	tight thermal	0.01	0.5
6	9	I	1324	tight thermal	0.01	0.5
6	10	J	1324	tight thermal	0.01	0.5
6	11	K	1324	tight thermal	0.01	0.5
6	12	L	1324	tight thermal	0.01	0.5
7	1	G	1324	tight thermal	0.01	0.5
7	2	A	1324	tight thermal	0.01	0.5
7	3	B	1324	tight thermal	0.01	0.5
7	4	C	1324	tight thermal	0.01	0.5
7	5	D	1324	tight thermal	0.01	0.5
7	6	E	1324	tight thermal	0.01	0.5
7	7	F	1324	tight thermal	0.01	0.5
7	8	H	1324	tight thermal	0.01	0.5
7	9	I	1324	tight thermal	0.01	0.5
7	10	J	1324	tight thermal	0.01	0.5
7	11	K	1324	tight thermal	0.01	0.5
7	12	L	1324	tight thermal	0.01	0.5
8	1	H	1324	tight thermal	0.01	0.5
8	2	A	1324	tight thermal	0.01	0.5
8	3	B	1324	tight thermal	0.01	0.5
8	4	C	1324	tight thermal	0.01	0.5
8	5	D	1324	tight thermal	0.01	0.5
8	6	E	1324	tight thermal	0.01	0.5
8	7	F	1324	tight thermal	0.01	0.5
8	8	G	1324	tight thermal	0.01	0.5
8	9	I	1324	tight thermal	0.01	0.5
8	10	J	1324	tight thermal	0.01	0.5
8	11	K	1324	tight thermal	0.01	0.5
8	12	L	1324	tight thermal	0.01	0.5
9	1	I	1324	tight thermal	0.01	0.5
9	2	A	1324	tight thermal	0.01	0.5
9	3	B	1324	tight thermal	0.01	0.5
9	4	C	1324	tight thermal	0.01	0.5
9	5	D	1324	tight thermal	0.01	0.5
9	6	E	1324	tight thermal	0.01	0.5
9	7	F	1324	tight thermal	0.01	0.5
9	8	G	1324	tight thermal	0.01	0.5
9	9	H	1324	tight thermal	0.01	0.5
9	10	J	1324	tight thermal	0.01	0.5
9	11	K	1324	tight thermal	0.01	0.5
9	12	L	1324	tight thermal	0.01	0.5
10	1	J	1324	tight thermal	0.01	0.5
10	2	A	1324	tight thermal	0.01	0.5
10	3	B	1324	tight thermal	0.01	0.5
10	4	C	1324	tight thermal	0.01	0.5
10	5	D	1324	tight thermal	0.01	0.5
10	6	E	1324	tight thermal	0.01	0.5
10	7	F	1324	tight thermal	0.01	0.5
10	8	G	1324	tight thermal	0.01	0.5
10	9	H	1324	tight thermal	0.01	0.5
10	10	I	1324	tight thermal	0.01	0.5
10	11	K	1324	tight thermal	0.01	0.5
10	12	L	1324	tight thermal	0.01	0.5
11	1	K	1324	tight thermal	0.01	0.5
11	2	A	1324	tight thermal	0.01	0.5
11	3	B	1324	tight thermal	0.01	0.5
11	4	C	1324	tight thermal	0.01	0.5
11	5	D	1324	tight thermal	0.01	0.5
11	6	E	1324	tight thermal	0.01	0.5
11	7	F	1324	tight thermal	0.01	0.5
11	8	G	1324	tight thermal	0.01	0.5
11	9	H	1324	tight thermal	0.01	0.5
11	10	I	1324	tight thermal	0.01	0.5
11	11	J	1324	tight thermal	0.01	0.5
11	12	L	1324	tight thermal	0.01	0.5
12	1	L	1324	tight thermal	0.01	0.5
12	2	A	1324	tight thermal	0.01	0.5
12	3	B	1324	tight thermal	0.01	0.5
12	4	C	1324	tight thermal	0.01	0.5
12	5	D	1324	tight thermal	0.01	0.5
12	6	E	1324	tight thermal	0.01	0.5
12	7	F	1324	tight thermal	0.01	0.5
12	8	G	1324	tight thermal	0.01	0.5
12	9	H	1324	tight thermal	0.01	0.5
12	10	I	1324	tight thermal	0.01	0.5
12	11	J	1324	tight thermal	0.01	0.5
12	12	K	1324	tight thermal	0.01	0.5
13	1	B	43	tight thermal	0.01	0.5
13	2	D	43	tight thermal	0.01	0.5
13	3	F	43	tight thermal	0.01	0.5
13	4	H	43	tight thermal	0.01	0.5
13	5	J	43	tight thermal	0.01	0.5
13	6	L	43	tight thermal	0.01	0.5
14	1	D	43	tight thermal	0.01	0.5
14	2	B	43	tight thermal	0.01	0.5
14	3	F	43	tight thermal	0.01	0.5
14	4	H	43	tight thermal	0.01	0.5
14	5	J	43	tight thermal	0.01	0.5
14	6	L	43	tight thermal	0.01	0.5
15	1	F	43	tight thermal	0.01	0.5
15	2	B	43	tight thermal	0.01	0.5
15	3	D	43	tight thermal	0.01	0.5
15	4	H	43	tight thermal	0.01	0.5
15	5	J	43	tight thermal	0.01	0.5
15	6	L	43	tight thermal	0.01	0.5
16	1	H	43	tight thermal	0.01	0.5
16	2	B	43	tight thermal	0.01	0.5
16	3	D	43	tight thermal	0.01	0.5
16	4	F	43	tight thermal	0.01	0.5
16	5	J	43	tight thermal	0.01	0.5
16	6	L	43	tight thermal	0.01	0.5
17	1	J	43	tight thermal	0.01	0.5
17	2	B	43	tight thermal	0.01	0.5
17	3	D	43	tight thermal	0.01	0.5
17	4	F	43	tight thermal	0.01	0.5
17	5	H	43	tight thermal	0.01	0.5
17	6	L	43	tight thermal	0.01	0.5
18	1	L	43	tight thermal	0.01	0.5
18	2	B	43	tight thermal	0.01	0.5
18	3	D	43	tight thermal	0.01	0.5
18	4	F	43	tight thermal	0.01	0.5
18	5	H	43	tight thermal	0.01	0.5
18	6	J	43	tight thermal	0.01	0.5

LS refinement shell

Resolution: 2.7→2.77 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.371	227	-
Rwork	0.382	4260	-
obs	-	-	72.39 %