PDB-3e1q: Crystal structure of W133F variant E. coli Bacterioferritn with iron.

Basic information

• Entry: Database: PDB / ID: 3e1q
• Title: Crystal structure of W133F variant E. coli Bacterioferritn with iron.
• Components: BACTERIOFERRITIN
• Keywords: METAL BINDING PROTEIN / W133F BACTERIOFERRITIN. RHOMBIC DODECAHEDRAL SUPERSTRUCTURE / HEME / IRON / IRON STORAGE / METAL-BINDING

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 / identical protein binding / membrane / 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 (E. coli)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.6 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	Aug 4, 2008	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 18, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Oct 20, 2021	Group: Database references / Derived calculations Category: database_2 / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site Item: _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_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_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	Aug 30, 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.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id

• Remark 650: HELIX DETERMINATION METHOD: AUTHOR

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)	228,324	58
Polymers	221,748	12
Non-polymers	6,576	46
Water	7,800	433

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
• 457 kDa, 24 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	456,648	116
Polymers	443,496	24
Non-polymers	13,152	92
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	102260 Å2
ΔGint	-1607 kcal/mol
Surface area	131550 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	207.659, 207.659, 142.767
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	94
Space group name H-M	P42212

Components on special symmetry positions

ID	Model	Components
1	1	F-333- HOH

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
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
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
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
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
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
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
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
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
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
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
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
1	13	A
2	13	D
3	13	F
4	13	G
5	13	I
6	13	L
1	14	D
2	14	A
3	14	F
4	14	G
5	14	I
6	14	L
1	15	F
2	15	A
3	15	D
4	15	G
5	15	I
6	15	L
1	16	G
2	16	A
3	16	D
4	16	F
5	16	J
6	16	L
1	17	I
2	17	A
3	17	D
4	17	F
5	17	G
6	17	I
1	18	L
2	18	A
3	18	D
4	18	F
5	18	G
6	18	I

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
13	2	1	SO4	SO4	FE2	FE2	A	M - O	250 - 301
14	2	1	SO4	SO4	FE2	FE2	B	R - T	250 - 301
15	2	1	SO4	SO4	FE2	FE2	C	V - X	250 - 301
16	2	1	SO4	SO4	FE2	FE2	D	Y - AA	250 - 301
17	2	1	SO4	SO4	FE2	FE2	E	CA - EA	250 - 301
18	2	1	SO4	SO4	FE2	FE2	F	FA - HA	250 - 301
19	2	1	SO4	SO4	FE2	FE2	G	KA - MA	250 - 301
20	2	1	SO4	SO4	FE2	FE2	H	PA - RA	250 - 301
21	2	1	SO4	SO4	FE2	FE2	I	SA - UA	250 - 301
22	2	1	SO4	SO4	FE2	FE2	J	WA - YA	250 - 301
23	2	1	SO4	SO4	FE2	FE2	K	ZA - BB	250 - 301
24	2	1	SO4	SO4	FE2	FE2	L	CB - EB	250 - 301
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
13	2	2	SO4	SO4	FE2	FE2	B	R - T	250 - 301
14	2	2	SO4	SO4	FE2	FE2	A	M - O	250 - 301
15	2	2	SO4	SO4	FE2	FE2	C	V - X	250 - 301
16	2	2	SO4	SO4	FE2	FE2	D	Y - AA	250 - 301
17	2	2	SO4	SO4	FE2	FE2	E	CA - EA	250 - 301
18	2	2	SO4	SO4	FE2	FE2	F	FA - HA	250 - 301
19	2	2	SO4	SO4	FE2	FE2	G	KA - MA	250 - 301
20	2	2	SO4	SO4	FE2	FE2	H	PA - RA	250 - 301
21	2	2	SO4	SO4	FE2	FE2	I	SA - UA	250 - 301
22	2	2	SO4	SO4	FE2	FE2	J	WA - YA	250 - 301
23	2	2	SO4	SO4	FE2	FE2	K	ZA - BB	250 - 301
24	2	2	SO4	SO4	FE2	FE2	L	CB - EB	250 - 301
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
13	2	3	SO4	SO4	FE2	FE2	C	V - X	250 - 301
14	2	3	SO4	SO4	FE2	FE2	A	M - O	250 - 301
15	2	3	SO4	SO4	FE2	FE2	B	R - T	250 - 301
16	2	3	SO4	SO4	FE2	FE2	D	Y - AA	250 - 301
17	2	3	SO4	SO4	FE2	FE2	E	CA - EA	250 - 301
18	2	3	SO4	SO4	FE2	FE2	F	FA - HA	250 - 301
19	2	3	SO4	SO4	FE2	FE2	G	KA - MA	250 - 301
20	2	3	SO4	SO4	FE2	FE2	H	PA - RA	250 - 301
21	2	3	SO4	SO4	FE2	FE2	I	SA - UA	250 - 301
22	2	3	SO4	SO4	FE2	FE2	J	WA - YA	250 - 301
23	2	3	SO4	SO4	FE2	FE2	K	ZA - BB	250 - 301
24	2	3	SO4	SO4	FE2	FE2	L	CB - EB	250 - 301
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
13	2	4	SO4	SO4	FE2	FE2	D	Y - AA	250 - 301
14	2	4	SO4	SO4	FE2	FE2	A	M - O	250 - 301
15	2	4	SO4	SO4	FE2	FE2	B	R - T	250 - 301
16	2	4	SO4	SO4	FE2	FE2	C	V - X	250 - 301
17	2	4	SO4	SO4	FE2	FE2	E	CA - EA	250 - 301
18	2	4	SO4	SO4	FE2	FE2	F	FA - HA	250 - 301
19	2	4	SO4	SO4	FE2	FE2	G	KA - MA	250 - 301
20	2	4	SO4	SO4	FE2	FE2	H	PA - RA	250 - 301
21	2	4	SO4	SO4	FE2	FE2	I	SA - UA	250 - 301
22	2	4	SO4	SO4	FE2	FE2	J	WA - YA	250 - 301
23	2	4	SO4	SO4	FE2	FE2	K	ZA - BB	250 - 301
24	2	4	SO4	SO4	FE2	FE2	L	CB - EB	250 - 301
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
13	2	5	SO4	SO4	FE2	FE2	E	CA - EA	250 - 301
14	2	5	SO4	SO4	FE2	FE2	A	M - O	250 - 301
15	2	5	SO4	SO4	FE2	FE2	B	R - T	250 - 301
16	2	5	SO4	SO4	FE2	FE2	C	V - X	250 - 301
17	2	5	SO4	SO4	FE2	FE2	D	Y - AA	250 - 301
18	2	5	SO4	SO4	FE2	FE2	F	FA - HA	250 - 301
19	2	5	SO4	SO4	FE2	FE2	G	KA - MA	250 - 301
20	2	5	SO4	SO4	FE2	FE2	H	PA - RA	250 - 301
21	2	5	SO4	SO4	FE2	FE2	I	SA - UA	250 - 301
22	2	5	SO4	SO4	FE2	FE2	J	WA - YA	250 - 301
23	2	5	SO4	SO4	FE2	FE2	K	ZA - BB	250 - 301
24	2	5	SO4	SO4	FE2	FE2	L	CB - EB	250 - 301
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
13	2	6	SO4	SO4	FE2	FE2	F	FA - HA	250 - 301
14	2	6	SO4	SO4	FE2	FE2	A	M - O	250 - 301
15	2	6	SO4	SO4	FE2	FE2	B	R - T	250 - 301
16	2	6	SO4	SO4	FE2	FE2	C	V - X	250 - 301
17	2	6	SO4	SO4	FE2	FE2	D	Y - AA	250 - 301
18	2	6	SO4	SO4	FE2	FE2	E	CA - EA	250 - 301
19	2	6	SO4	SO4	FE2	FE2	G	KA - MA	250 - 301
20	2	6	SO4	SO4	FE2	FE2	H	PA - RA	250 - 301
21	2	6	SO4	SO4	FE2	FE2	I	SA - UA	250 - 301
22	2	6	SO4	SO4	FE2	FE2	J	WA - YA	250 - 301
23	2	6	SO4	SO4	FE2	FE2	K	ZA - BB	250 - 301
24	2	6	SO4	SO4	FE2	FE2	L	CB - EB	250 - 301
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
13	2	7	SO4	SO4	FE2	FE2	G	KA - MA	250 - 301
14	2	7	SO4	SO4	FE2	FE2	A	M - O	250 - 301
15	2	7	SO4	SO4	FE2	FE2	B	R - T	250 - 301
16	2	7	SO4	SO4	FE2	FE2	C	V - X	250 - 301
17	2	7	SO4	SO4	FE2	FE2	D	Y - AA	250 - 301
18	2	7	SO4	SO4	FE2	FE2	E	CA - EA	250 - 301
19	2	7	SO4	SO4	FE2	FE2	F	FA - HA	250 - 301
20	2	7	SO4	SO4	FE2	FE2	H	PA - RA	250 - 301
21	2	7	SO4	SO4	FE2	FE2	I	SA - UA	250 - 301
22	2	7	SO4	SO4	FE2	FE2	J	WA - YA	250 - 301
23	2	7	SO4	SO4	FE2	FE2	K	ZA - BB	250 - 301
24	2	7	SO4	SO4	FE2	FE2	L	CB - EB	250 - 301
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
13	2	8	SO4	SO4	FE2	FE2	H	PA - RA	250 - 301
14	2	8	SO4	SO4	FE2	FE2	A	M - O	250 - 301
15	2	8	SO4	SO4	FE2	FE2	B	R - T	250 - 301
16	2	8	SO4	SO4	FE2	FE2	C	V - X	250 - 301
17	2	8	SO4	SO4	FE2	FE2	D	Y - AA	250 - 301
18	2	8	SO4	SO4	FE2	FE2	E	CA - EA	250 - 301
19	2	8	SO4	SO4	FE2	FE2	F	FA - HA	250 - 301
20	2	8	SO4	SO4	FE2	FE2	G	KA - MA	250 - 301
21	2	8	SO4	SO4	FE2	FE2	I	SA - UA	250 - 301
22	2	8	SO4	SO4	FE2	FE2	J	WA - YA	250 - 301
23	2	8	SO4	SO4	FE2	FE2	K	ZA - BB	250 - 301
24	2	8	SO4	SO4	FE2	FE2	L	CB - EB	250 - 301
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
13	2	9	SO4	SO4	FE2	FE2	I	SA - UA	250 - 301
14	2	9	SO4	SO4	FE2	FE2	A	M - O	250 - 301
15	2	9	SO4	SO4	FE2	FE2	B	R - T	250 - 301
16	2	9	SO4	SO4	FE2	FE2	C	V - X	250 - 301
17	2	9	SO4	SO4	FE2	FE2	D	Y - AA	250 - 301
18	2	9	SO4	SO4	FE2	FE2	E	CA - EA	250 - 301
19	2	9	SO4	SO4	FE2	FE2	F	FA - HA	250 - 301
20	2	9	SO4	SO4	FE2	FE2	G	KA - MA	250 - 301
21	2	9	SO4	SO4	FE2	FE2	H	PA - RA	250 - 301
22	2	9	SO4	SO4	FE2	FE2	J	WA - YA	250 - 301
23	2	9	SO4	SO4	FE2	FE2	K	ZA - BB	250 - 301
24	2	9	SO4	SO4	FE2	FE2	L	CB - EB	250 - 301
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
13	2	10	SO4	SO4	FE2	FE2	J	WA - YA	250 - 301
14	2	10	SO4	SO4	FE2	FE2	A	M - O	250 - 301
15	2	10	SO4	SO4	FE2	FE2	B	R - T	250 - 301
16	2	10	SO4	SO4	FE2	FE2	C	V - X	250 - 301
17	2	10	SO4	SO4	FE2	FE2	D	Y - AA	250 - 301
18	2	10	SO4	SO4	FE2	FE2	E	CA - EA	250 - 301
19	2	10	SO4	SO4	FE2	FE2	F	FA - HA	250 - 301
20	2	10	SO4	SO4	FE2	FE2	G	KA - MA	250 - 301
21	2	10	SO4	SO4	FE2	FE2	H	PA - RA	250 - 301
22	2	10	SO4	SO4	FE2	FE2	I	SA - UA	250 - 301
23	2	10	SO4	SO4	FE2	FE2	K	ZA - BB	250 - 301
24	2	10	SO4	SO4	FE2	FE2	L	CB - EB	250 - 301
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
13	2	11	SO4	SO4	FE2	FE2	K	ZA - BB	250 - 301
14	2	11	SO4	SO4	FE2	FE2	A	M - O	250 - 301
15	2	11	SO4	SO4	FE2	FE2	B	R - T	250 - 301
16	2	11	SO4	SO4	FE2	FE2	C	V - X	250 - 301
17	2	11	SO4	SO4	FE2	FE2	D	Y - AA	250 - 301
18	2	11	SO4	SO4	FE2	FE2	E	CA - EA	250 - 301
19	2	11	SO4	SO4	FE2	FE2	F	FA - HA	250 - 301
20	2	11	SO4	SO4	FE2	FE2	G	KA - MA	250 - 301
21	2	11	SO4	SO4	FE2	FE2	H	PA - RA	250 - 301
22	2	11	SO4	SO4	FE2	FE2	I	SA - UA	250 - 301
23	2	11	SO4	SO4	FE2	FE2	J	WA - YA	250 - 301
24	2	11	SO4	SO4	FE2	FE2	L	CB - EB	250 - 301
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
13	2	12	SO4	SO4	FE2	FE2	L	CB - EB	250 - 301
14	2	12	SO4	SO4	FE2	FE2	A	M - O	250 - 301
15	2	12	SO4	SO4	FE2	FE2	B	R - T	250 - 301
16	2	12	SO4	SO4	FE2	FE2	C	V - X	250 - 301
17	2	12	SO4	SO4	FE2	FE2	D	Y - AA	250 - 301
18	2	12	SO4	SO4	FE2	FE2	E	CA - EA	250 - 301
19	2	12	SO4	SO4	FE2	FE2	F	FA - HA	250 - 301
20	2	12	SO4	SO4	FE2	FE2	G	KA - MA	250 - 301
21	2	12	SO4	SO4	FE2	FE2	H	PA - RA	250 - 301
22	2	12	SO4	SO4	FE2	FE2	I	SA - UA	250 - 301
23	2	12	SO4	SO4	FE2	FE2	J	WA - YA	250 - 301
24	2	12	SO4	SO4	FE2	FE2	K	ZA - BB	250 - 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	F	JA	200
4	1	13	HEM	HEM	HEM	HEM	G	OA	200
5	1	13	HEM	HEM	HEM	HEM	I	VA	200
6	1	13	HEM	HEM	HEM	HEM	L	FB	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	F	JA	200
4	1	14	HEM	HEM	HEM	HEM	G	OA	200
5	1	14	HEM	HEM	HEM	HEM	I	VA	200
6	1	14	HEM	HEM	HEM	HEM	L	FB	200
1	1	15	HEM	HEM	HEM	HEM	F	JA	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	G	OA	200
5	1	15	HEM	HEM	HEM	HEM	I	VA	200
6	1	15	HEM	HEM	HEM	HEM	L	FB	200
1	1	16	HEM	HEM	HEM	HEM	G	OA	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	F	JA	200
5	1	16	HEM	HEM	HEM	HEM	I	VA	200
6	1	16	HEM	HEM	HEM	HEM	L	FB	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	F	JA	200
5	1	17	HEM	HEM	HEM	HEM	G	OA	200
6	1	17	HEM	HEM	HEM	HEM	I	VA	200
1	1	18	HEM	HEM	HEM	HEM	L	FB	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	F	JA	200
5	1	18	HEM	HEM	HEM	HEM	G	OA	200
6	1	18	HEM	HEM	HEM	HEM	I	VA	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: 18478.980 Da / Num. of mol.: 12 / Mutation: W133F
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

A-250 A-302 B-250 B-302 C-250 D-250 E-250 F-250 F-302 G-250 G-302 H-250 I-250 J-250 K-250 L-250
ChemComp-SO4 / SULFATE ION

Details:

Mass: 96.063 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: SO₄

#3: Chemical

A-300 A-301 B-300 B-301 C-300 C-301 D-300 D-301 E-300 E-301 F-300 F-301 G-300 G-301 H-300 H-301 I-300 I-301 J-300 J-301 ...
ChemComp-FE2 / FE (II) ION

Details:

Mass: 55.845 Da / Num. of mol.: 24 / 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

Details:

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

#5: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 433 / 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: 3.47 ų/Da / Density % sol: 64.56 %
• Crystal grow: Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 5.8 ; Details: BFR PROTEIN WAS PRE-LOADED WITH IRON AND THEN CRYSTALLIZED OVERNIGHT IN 1.8 M AMMONIUM SULFATE, 0.1 M MES PH 5.8. PLEASE SEE THE ORIGINAL PAPER FOR FULL DETAILS., VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K, pH 5.80

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 1.7429
• Detector: Detector: CCD / Date: Jan 1, 2006
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1.7429 Å / Relative weight: 1
• Reflection: Resolution: 2.595→33.32 Å / Num. obs: 93115 / % possible obs: 97.2 % / Redundancy: 13.5 % / R_sym value: 0.12 / Net I/σ(I): 19.3
• Reflection shell: Highest resolution: 2.6 Å / Redundancy: 6.9 % / Mean I/σ(I) obs: 3.9 / R_sym value: 0.383 / % possible all: 84

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: 2QPI

2qpi
PDB Unreleased entry

Resolution: 2.6→33.31 Å / Cor.coef. F_o:F_c: 0.943 / Cor.coef. F_o:F_c free: 0.934 / SU B: 9.205 / SU ML: 0.197 / Cross valid method: THROUGHOUT / ESU R: 0.581 / ESU R Free: 0.306 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.263	4649	5 %	COPIED AND EXTENDED FROM 2QPI
Rwork	0.245	-	-	-
obs	0.246	88403	97.2 %	-

• 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: 9.85 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.03 Å2	0 Å2	0 Å2
2-	-	-0.03 Å2	0 Å2
3-	-	-	0.06 Å2

Refinement step

Cycle: LAST / Resolution: 2.6→33.31 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15984	0	362	433	16779

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.021	16624
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.572	2.023	22488
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.597	5	1980
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.881	24.872	936
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	21.318	15	3192
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	22.806	15	132
X-RAY DIFFRACTION	r_chiral_restr	0.131	0.2	2340
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	12756
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.22	0.2	8008
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.316	0.2	11305
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.16	0.2	618
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	0.228	0.2	134
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.168	0.2	33
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	0.864	1.5	9964
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.342	2	15372
X-RAY DIFFRACTION	r_scbond_it	2.197	3	7564
X-RAY DIFFRACTION	r_scangle_it	3.5	4.5	7092
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	1339	tight positional	0.01	0.05
1	2	B	1339	tight positional	0.01	0.05
1	3	C	1339	tight positional	0.01	0.05
1	4	D	1339	tight positional	0.01	0.05
1	5	E	1339	tight positional	0.01	0.05
1	6	F	1339	tight positional	0.01	0.05
1	7	G	1339	tight positional	0.01	0.05
1	8	H	1339	tight positional	0.01	0.05
1	9	I	1339	tight positional	0.01	0.05
1	10	J	1339	tight positional	0.01	0.05
1	11	K	1339	tight positional	0.01	0.05
1	12	L	1339	tight positional	0.01	0.05
2	1	B	1339	tight positional	0.01	0.05
2	2	A	1339	tight positional	0.01	0.05
2	3	C	1339	tight positional	0.01	0.05
2	4	D	1339	tight positional	0.01	0.05
2	5	E	1339	tight positional	0.01	0.05
2	6	F	1339	tight positional	0.01	0.05
2	7	G	1339	tight positional	0.01	0.05
2	8	H	1339	tight positional	0.01	0.05
2	9	I	1339	tight positional	0.01	0.05
2	10	J	1339	tight positional	0.01	0.05
2	11	K	1339	tight positional	0.01	0.05
2	12	L	1339	tight positional	0.01	0.05
3	1	C	1339	tight positional	0.01	0.05
3	2	A	1339	tight positional	0.01	0.05
3	3	B	1339	tight positional	0.01	0.05
3	4	D	1339	tight positional	0.01	0.05
3	5	E	1339	tight positional	0.01	0.05
3	6	F	1339	tight positional	0.01	0.05
3	7	G	1339	tight positional	0.01	0.05
3	8	H	1339	tight positional	0.01	0.05
3	9	I	1339	tight positional	0.01	0.05
3	10	J	1339	tight positional	0.01	0.05
3	11	K	1339	tight positional	0.01	0.05
3	12	L	1339	tight positional	0.01	0.05
4	1	D	1339	tight positional	0.01	0.05
4	2	A	1339	tight positional	0.01	0.05
4	3	B	1339	tight positional	0.01	0.05
4	4	C	1339	tight positional	0.01	0.05
4	5	E	1339	tight positional	0.01	0.05
4	6	F	1339	tight positional	0.01	0.05
4	7	G	1339	tight positional	0.01	0.05
4	8	H	1339	tight positional	0.01	0.05
4	9	I	1339	tight positional	0.01	0.05
4	10	J	1339	tight positional	0.01	0.05
4	11	K	1339	tight positional	0.01	0.05
4	12	L	1339	tight positional	0.01	0.05
5	1	E	1339	tight positional	0.01	0.05
5	2	A	1339	tight positional	0.01	0.05
5	3	B	1339	tight positional	0.01	0.05
5	4	C	1339	tight positional	0.01	0.05
5	5	D	1339	tight positional	0.01	0.05
5	6	F	1339	tight positional	0.01	0.05
5	7	G	1339	tight positional	0.01	0.05
5	8	H	1339	tight positional	0.01	0.05
5	9	I	1339	tight positional	0.01	0.05
5	10	J	1339	tight positional	0.01	0.05
5	11	K	1339	tight positional	0.01	0.05
5	12	L	1339	tight positional	0.01	0.05
6	1	F	1339	tight positional	0.01	0.05
6	2	A	1339	tight positional	0.01	0.05
6	3	B	1339	tight positional	0.01	0.05
6	4	C	1339	tight positional	0.01	0.05
6	5	D	1339	tight positional	0.01	0.05
6	6	E	1339	tight positional	0.01	0.05
6	7	G	1339	tight positional	0.01	0.05
6	8	H	1339	tight positional	0.01	0.05
6	9	I	1339	tight positional	0.01	0.05
6	10	J	1339	tight positional	0.01	0.05
6	11	K	1339	tight positional	0.01	0.05
6	12	L	1339	tight positional	0.01	0.05
7	1	G	1339	tight positional	0.01	0.05
7	2	A	1339	tight positional	0.01	0.05
7	3	B	1339	tight positional	0.01	0.05
7	4	C	1339	tight positional	0.01	0.05
7	5	D	1339	tight positional	0.01	0.05
7	6	E	1339	tight positional	0.01	0.05
7	7	F	1339	tight positional	0.01	0.05
7	8	H	1339	tight positional	0.01	0.05
7	9	I	1339	tight positional	0.01	0.05
7	10	J	1339	tight positional	0.01	0.05
7	11	K	1339	tight positional	0.01	0.05
7	12	L	1339	tight positional	0.01	0.05
8	1	H	1339	tight positional	0.01	0.05
8	2	A	1339	tight positional	0.01	0.05
8	3	B	1339	tight positional	0.01	0.05
8	4	C	1339	tight positional	0.01	0.05
8	5	D	1339	tight positional	0.01	0.05
8	6	E	1339	tight positional	0.01	0.05
8	7	F	1339	tight positional	0.01	0.05
8	8	G	1339	tight positional	0.01	0.05
8	9	I	1339	tight positional	0.01	0.05
8	10	J	1339	tight positional	0.01	0.05
8	11	K	1339	tight positional	0.01	0.05
8	12	L	1339	tight positional	0.01	0.05
9	1	I	1339	tight positional	0.01	0.05
9	2	A	1339	tight positional	0.01	0.05
9	3	B	1339	tight positional	0.01	0.05
9	4	C	1339	tight positional	0.01	0.05
9	5	D	1339	tight positional	0.01	0.05
9	6	E	1339	tight positional	0.01	0.05
9	7	F	1339	tight positional	0.01	0.05
9	8	G	1339	tight positional	0.01	0.05
9	9	H	1339	tight positional	0.01	0.05
9	10	J	1339	tight positional	0.01	0.05
9	11	K	1339	tight positional	0.01	0.05
9	12	L	1339	tight positional	0.01	0.05
10	1	J	1339	tight positional	0.01	0.05
10	2	A	1339	tight positional	0.01	0.05
10	3	B	1339	tight positional	0.01	0.05
10	4	C	1339	tight positional	0.01	0.05
10	5	D	1339	tight positional	0.01	0.05
10	6	E	1339	tight positional	0.01	0.05
10	7	F	1339	tight positional	0.01	0.05
10	8	G	1339	tight positional	0.01	0.05
10	9	H	1339	tight positional	0.01	0.05
10	10	I	1339	tight positional	0.01	0.05
10	11	K	1339	tight positional	0.01	0.05
10	12	L	1339	tight positional	0.01	0.05
11	1	K	1339	tight positional	0.01	0.05
11	2	A	1339	tight positional	0.01	0.05
11	3	B	1339	tight positional	0.01	0.05
11	4	C	1339	tight positional	0.01	0.05
11	5	D	1339	tight positional	0.01	0.05
11	6	E	1339	tight positional	0.01	0.05
11	7	F	1339	tight positional	0.01	0.05
11	8	G	1339	tight positional	0.01	0.05
11	9	H	1339	tight positional	0.01	0.05
11	10	I	1339	tight positional	0.01	0.05
11	11	J	1339	tight positional	0.01	0.05
11	12	L	1339	tight positional	0.01	0.05
12	1	L	1339	tight positional	0.01	0.05
12	2	A	1339	tight positional	0.01	0.05
12	3	B	1339	tight positional	0.01	0.05
12	4	C	1339	tight positional	0.01	0.05
12	5	D	1339	tight positional	0.01	0.05
12	6	E	1339	tight positional	0.01	0.05
12	7	F	1339	tight positional	0.01	0.05
12	8	G	1339	tight positional	0.01	0.05
12	9	H	1339	tight positional	0.01	0.05
12	10	I	1339	tight positional	0.01	0.05
12	11	J	1339	tight positional	0.01	0.05
12	12	K	1339	tight positional	0.01	0.05
13	1	B	43	tight positional	0.01	0.05
13	2	D	43	tight positional	0.01	0.05
13	3	F	43	tight positional	0.01	0.05
13	4	H	43	tight positional	0.01	0.05
13	5	J	43	tight positional	0.01	0.05
13	6	L	43	tight positional	0.01	0.05
14	1	D	43	tight positional	0.01	0.05
14	2	B	43	tight positional	0.01	0.05
14	3	F	43	tight positional	0.01	0.05
14	4	H	43	tight positional	0.01	0.05
14	5	J	43	tight positional	0.01	0.05
14	6	L	43	tight positional	0.01	0.05
15	1	F	43	tight positional	0.01	0.05
15	2	B	43	tight positional	0.01	0.05
15	3	D	43	tight positional	0.01	0.05
15	4	H	43	tight positional	0.01	0.05
15	5	J	43	tight positional	0.01	0.05
15	6	L	43	tight positional	0.01	0.05
16	1	H	43	tight positional	0.01	0.05
16	2	B	43	tight positional	0.01	0.05
16	3	D	43	tight positional	0.01	0.05
16	4	F	43	tight positional	0.01	0.05
16	5	J	43	tight positional	0.01	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	0.01	0.05
17	3	D	43	tight positional	0.01	0.05
17	4	F	43	tight positional	0.01	0.05
17	5	H	43	tight positional	0.01	0.05
17	1	J	43	tight positional	0	0.05
18	1	L	43	tight positional	0.01	0.05
18	2	B	43	tight positional	0.01	0.05
18	3	D	43	tight positional	0.01	0.05
18	4	F	43	tight positional	0.01	0.05
18	5	H	43	tight positional	0.01	0.05
18	6	J	43	tight positional	0.01	0.05
1	1	A	1339	tight thermal	0.01	0.5
1	2	B	1339	tight thermal	0.01	0.5
1	3	C	1339	tight thermal	0.01	0.5
1	4	D	1339	tight thermal	0.01	0.5
1	5	E	1339	tight thermal	0.01	0.5
1	6	F	1339	tight thermal	0.01	0.5
1	7	G	1339	tight thermal	0.01	0.5
1	8	H	1339	tight thermal	0.01	0.5
1	9	I	1339	tight thermal	0.01	0.5
1	10	J	1339	tight thermal	0.01	0.5
1	11	K	1339	tight thermal	0.01	0.5
1	12	L	1339	tight thermal	0.01	0.5
2	1	B	1339	tight thermal	0.01	0.5
2	2	A	1339	tight thermal	0.01	0.5
2	3	C	1339	tight thermal	0.01	0.5
2	4	D	1339	tight thermal	0.01	0.5
2	5	E	1339	tight thermal	0.01	0.5
2	6	F	1339	tight thermal	0.01	0.5
2	7	G	1339	tight thermal	0.01	0.5
2	8	H	1339	tight thermal	0.01	0.5
2	9	I	1339	tight thermal	0.01	0.5
2	10	J	1339	tight thermal	0.01	0.5
2	11	K	1339	tight thermal	0.01	0.5
2	12	L	1339	tight thermal	0.01	0.5
3	1	C	1339	tight thermal	0.01	0.5
3	2	A	1339	tight thermal	0.01	0.5
3	3	B	1339	tight thermal	0.01	0.5
3	4	D	1339	tight thermal	0.01	0.5
3	5	E	1339	tight thermal	0.01	0.5
3	6	F	1339	tight thermal	0.01	0.5
3	7	G	1339	tight thermal	0.01	0.5
3	8	H	1339	tight thermal	0.01	0.5
3	9	I	1339	tight thermal	0.01	0.5
3	10	J	1339	tight thermal	0.01	0.5
3	11	K	1339	tight thermal	0.01	0.5
3	12	L	1339	tight thermal	0.01	0.5
4	1	D	1339	tight thermal	0.01	0.5
4	2	A	1339	tight thermal	0.01	0.5
4	3	B	1339	tight thermal	0.01	0.5
4	4	C	1339	tight thermal	0.01	0.5
4	5	E	1339	tight thermal	0.01	0.5
4	6	F	1339	tight thermal	0.01	0.5
4	7	G	1339	tight thermal	0.01	0.5
4	8	H	1339	tight thermal	0.01	0.5
4	9	I	1339	tight thermal	0.01	0.5
4	10	J	1339	tight thermal	0.01	0.5
4	11	K	1339	tight thermal	0.01	0.5
4	12	L	1339	tight thermal	0.01	0.5
5	1	E	1339	tight thermal	0.01	0.5
5	2	A	1339	tight thermal	0.01	0.5
5	3	B	1339	tight thermal	0.01	0.5
5	4	C	1339	tight thermal	0.01	0.5
5	5	D	1339	tight thermal	0.01	0.5
5	6	F	1339	tight thermal	0.01	0.5
5	7	G	1339	tight thermal	0.01	0.5
5	8	H	1339	tight thermal	0.01	0.5
5	9	I	1339	tight thermal	0.01	0.5
5	10	J	1339	tight thermal	0.01	0.5
5	11	K	1339	tight thermal	0.01	0.5
5	12	L	1339	tight thermal	0.01	0.5
6	1	F	1339	tight thermal	0.01	0.5
6	2	A	1339	tight thermal	0.01	0.5
6	3	B	1339	tight thermal	0.01	0.5
6	4	C	1339	tight thermal	0.01	0.5
6	5	D	1339	tight thermal	0.01	0.5
6	6	E	1339	tight thermal	0.01	0.5
6	7	G	1339	tight thermal	0.01	0.5
6	8	H	1339	tight thermal	0.01	0.5
6	9	I	1339	tight thermal	0.01	0.5
6	10	J	1339	tight thermal	0.01	0.5
6	11	K	1339	tight thermal	0.01	0.5
6	12	L	1339	tight thermal	0.01	0.5
7	1	G	1339	tight thermal	0.01	0.5
7	2	A	1339	tight thermal	0.01	0.5
7	3	B	1339	tight thermal	0.01	0.5
7	4	C	1339	tight thermal	0.01	0.5
7	5	D	1339	tight thermal	0.01	0.5
7	6	E	1339	tight thermal	0.01	0.5
7	7	F	1339	tight thermal	0.01	0.5
7	8	H	1339	tight thermal	0.01	0.5
7	9	I	1339	tight thermal	0.01	0.5
7	10	J	1339	tight thermal	0.01	0.5
7	11	K	1339	tight thermal	0.01	0.5
7	12	L	1339	tight thermal	0.01	0.5
8	1	H	1339	tight thermal	0.01	0.5
8	2	A	1339	tight thermal	0.01	0.5
8	3	B	1339	tight thermal	0.01	0.5
8	4	C	1339	tight thermal	0.01	0.5
8	5	D	1339	tight thermal	0.01	0.5
8	6	E	1339	tight thermal	0.01	0.5
8	7	F	1339	tight thermal	0.01	0.5
8	8	G	1339	tight thermal	0.01	0.5
8	9	I	1339	tight thermal	0.01	0.5
8	10	J	1339	tight thermal	0.01	0.5
8	11	K	1339	tight thermal	0.01	0.5
8	12	L	1339	tight thermal	0.01	0.5
9	1	I	1339	tight thermal	0.01	0.5
9	2	A	1339	tight thermal	0.01	0.5
9	3	B	1339	tight thermal	0.01	0.5
9	4	C	1339	tight thermal	0.01	0.5
9	5	D	1339	tight thermal	0.01	0.5
9	6	E	1339	tight thermal	0.01	0.5
9	7	F	1339	tight thermal	0.01	0.5
9	8	G	1339	tight thermal	0.01	0.5
9	9	H	1339	tight thermal	0.01	0.5
9	10	J	1339	tight thermal	0.01	0.5
9	11	K	1339	tight thermal	0.01	0.5
9	12	L	1339	tight thermal	0.01	0.5
10	1	J	1339	tight thermal	0.01	0.5
10	2	A	1339	tight thermal	0.01	0.5
10	3	B	1339	tight thermal	0.01	0.5
10	4	C	1339	tight thermal	0.01	0.5
10	5	D	1339	tight thermal	0.01	0.5
10	6	E	1339	tight thermal	0.01	0.5
10	7	F	1339	tight thermal	0.01	0.5
10	8	G	1339	tight thermal	0.01	0.5
10	9	H	1339	tight thermal	0.01	0.5
10	10	I	1339	tight thermal	0.01	0.5
10	11	K	1339	tight thermal	0.01	0.5
10	12	L	1339	tight thermal	0.01	0.5
11	1	K	1339	tight thermal	0.01	0.5
11	2	A	1339	tight thermal	0.01	0.5
11	3	B	1339	tight thermal	0.01	0.5
11	4	C	1339	tight thermal	0.01	0.5
11	5	D	1339	tight thermal	0.01	0.5
11	6	E	1339	tight thermal	0.01	0.5
11	7	F	1339	tight thermal	0.01	0.5
11	8	G	1339	tight thermal	0.01	0.5
11	9	H	1339	tight thermal	0.01	0.5
11	10	I	1339	tight thermal	0.01	0.5
11	11	J	1339	tight thermal	0.01	0.5
11	12	L	1339	tight thermal	0.01	0.5
12	1	L	1339	tight thermal	0.01	0.5
12	2	A	1339	tight thermal	0.01	0.5
12	3	B	1339	tight thermal	0.01	0.5
12	4	C	1339	tight thermal	0.01	0.5
12	5	D	1339	tight thermal	0.01	0.5
12	6	E	1339	tight thermal	0.01	0.5
12	7	F	1339	tight thermal	0.01	0.5
12	8	G	1339	tight thermal	0.01	0.5
12	9	H	1339	tight thermal	0.01	0.5
12	10	I	1339	tight thermal	0.01	0.5
12	11	J	1339	tight thermal	0.01	0.5
12	12	K	1339	tight thermal	0.01	0.5
13	1	B	43	tight thermal	0.02	0.5
13	2	D	43	tight thermal	0.01	0.5
13	3	F	43	tight thermal	0.02	0.5
13	4	H	43	tight thermal	0.01	0.5
13	5	J	43	tight thermal	0.02	0.5
13	6	L	43	tight thermal	0.02	0.5
14	1	D	43	tight thermal	0.01	0.5
14	2	B	43	tight thermal	0.02	0.5
14	3	F	43	tight thermal	0.02	0.5
14	4	H	43	tight thermal	0.01	0.5
14	5	J	43	tight thermal	0.02	0.5
14	6	L	43	tight thermal	0.02	0.5
15	1	F	43	tight thermal	0.02	0.5
15	2	B	43	tight thermal	0.02	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	0.02	0.5
15	6	L	43	tight thermal	0.02	0.5
16	1	H	43	tight thermal	0.01	0.5
16	2	B	43	tight thermal	0.02	0.5
16	3	D	43	tight thermal	0.01	0.5
16	4	F	43	tight thermal	0.02	0.5
16	5	J	43	tight thermal	0.02	0.5
16	6	L	43	tight thermal	0.02	0.5
17	1	J	43	tight thermal	0.01	0.5
17	2	B	43	tight thermal	0.02	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	1	J	43	tight thermal	0.01	0.5
18	1	L	43	tight thermal	0.02	0.5
18	2	B	43	tight thermal	0.02	0.5
18	3	D	43	tight thermal	0.01	0.5
18	4	F	43	tight thermal	0.02	0.5
18	5	H	43	tight thermal	0.01	0.5
18	6	J	43	tight thermal	0.02	0.5

LS refinement shell

Resolution: 2.6→2.67 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.382	278	-
Rwork	0.362	5198	-
obs	-	-	79.09 %