PDB-3e1p: Crystal structure of E. coli Bacterioferritin (BFR) in which the ...

Basic information

• Entry: Database: PDB / ID: 3e1p
• Title: Crystal structure of E. coli Bacterioferritin (BFR) in which the Ferroxidase centre is inhibited with ZN(II) and high occupancy iron is bound within the cavity.
• Components: BACTERIOFERRITIN
• Keywords: METAL BINDING PROTEIN / 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: 2.4 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 / Derived calculations / Refinement description Category: 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 / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_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

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:

• 230 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	229,692	70
Polymers	222,216	12
Non-polymers	7,476	58
Water	15,547	863

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
• 459 kDa, 24 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	459,384	140
Polymers	444,432	24
Non-polymers	14,952	116
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	101280 Å2
ΔGint	-2202 kcal/mol
Surface area	131970 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	207.397, 207.397, 142.451
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-309- 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
25	1	A
26	1	B
27	1	C
28	1	D
29	1	E
30	1	F
31	1	G
32	1	H
33	1	I
34	1	J
35	1	K
36	1	L
1	2	B
2	2	A
3	2	C
4	2	D
5	2	E
6	2	F
7	2	G
8	2	H
9	2	I
10	2	J
11	2	K
12	2	L
13	2	B
14	2	A
15	2	C
16	2	D
17	2	E
18	2	F
19	2	G
20	2	H
21	2	I
22	2	J
23	2	K
24	2	L
25	2	B
26	2	A
27	2	C
28	2	D
29	2	E
30	2	F
31	2	G
32	2	H
33	2	I
34	2	J
35	2	K
36	2	L
1	3	C
2	3	A
3	3	B
4	3	D
5	3	E
6	3	F
7	3	G
8	3	H
9	3	I
10	3	J
11	3	K
12	3	L
13	3	C
14	3	A
15	3	B
16	3	D
17	3	E
18	3	F
19	3	G
20	3	H
21	3	I
22	3	J
23	3	K
24	3	L
25	3	C
26	3	A
27	3	B
28	3	D
29	3	E
30	3	F
31	3	G
32	3	H
33	3	I
34	3	J
35	3	K
36	3	L
1	4	D
2	4	A
3	4	B
4	4	C
5	4	E
6	4	F
7	4	G
8	4	H
9	4	I
10	4	J
11	4	K
12	4	L
13	4	D
14	4	A
15	4	B
16	4	C
17	4	E
18	4	F
19	4	G
20	4	H
21	4	I
22	4	J
23	4	K
24	4	L
25	4	D
26	4	A
27	4	B
28	4	C
29	4	E
30	4	F
31	4	G
32	4	H
33	4	I
34	4	J
35	4	K
36	4	L
1	5	E
2	5	A
3	5	B
4	5	C
5	5	D
6	5	F
7	5	G
8	5	H
9	5	I
10	5	J
11	5	K
12	5	L
13	5	E
14	5	A
15	5	B
16	5	C
17	5	D
18	5	F
19	5	G
20	5	H
21	5	I
22	5	J
23	5	K
24	5	L
25	5	E
26	5	A
27	5	B
28	5	C
29	5	D
30	5	F
31	5	G
32	5	H
33	5	I
34	5	J
35	5	K
36	5	L
1	6	F
2	6	A
3	6	B
4	6	C
5	6	D
6	6	E
7	6	G
8	6	H
9	6	I
10	6	J
11	6	K
12	6	L
13	6	F
14	6	A
15	6	B
16	6	C
17	6	D
18	6	E
19	6	G
20	6	H
21	6	I
22	6	J
23	6	K
24	6	L
25	6	F
26	6	A
27	6	B
28	6	C
29	6	D
30	6	E
31	6	G
32	6	H
33	6	I
34	6	J
35	6	K
36	6	L
1	7	G
2	7	A
3	7	B
4	7	C
5	7	D
6	7	E
7	7	F
8	7	H
9	7	I
10	7	J
11	7	K
12	7	L
13	7	G
14	7	A
15	7	B
16	7	C
17	7	D
18	7	E
19	7	F
20	7	H
21	7	I
22	7	J
23	7	K
24	7	L
25	7	G
26	7	A
27	7	B
28	7	C
29	7	D
30	7	E
31	7	F
32	7	H
33	7	I
34	7	J
35	7	K
36	7	L
1	8	H
2	8	A
3	8	B
4	8	C
5	8	D
6	8	E
7	8	F
8	8	G
9	8	I
10	8	J
11	8	K
12	8	L
13	8	H
14	8	A
15	8	B
16	8	C
17	8	D
18	8	E
19	8	F
20	8	G
21	8	I
22	8	J
23	8	K
24	8	L
25	8	H
26	8	A
27	8	B
28	8	C
29	8	D
30	8	E
31	8	F
32	8	G
33	8	I
34	8	J
35	8	K
36	8	L
1	9	I
2	9	A
3	9	B
4	9	C
5	9	D
6	9	E
7	9	F
8	9	G
9	9	H
10	9	J
11	9	K
12	9	L
13	9	I
14	9	A
15	9	B
16	9	C
17	9	D
18	9	E
19	9	F
20	9	G
21	9	H
22	9	J
23	9	K
24	9	L
25	9	I
26	9	A
27	9	B
28	9	C
29	9	D
30	9	E
31	9	F
32	9	G
33	9	H
34	9	J
35	9	K
36	9	L
1	10	J
2	10	A
3	10	B
4	10	C
5	10	D
6	10	E
7	10	F
8	10	G
9	10	H
10	10	I
11	10	K
12	10	L
13	10	J
14	10	A
15	10	B
16	10	C
17	10	D
18	10	E
19	10	F
20	10	G
21	10	H
22	10	I
23	10	K
24	10	L
25	10	J
26	10	A
27	10	B
28	10	C
29	10	D
30	10	E
31	10	F
32	10	G
33	10	H
34	10	I
35	10	K
36	10	L
1	11	K
2	11	A
3	11	B
4	11	C
5	11	D
6	11	E
7	11	F
8	11	G
9	11	H
10	11	I
11	11	J
12	11	L
13	11	K
14	11	A
15	11	B
16	11	C
17	11	D
18	11	E
19	11	F
20	11	G
21	11	H
22	11	I
23	11	J
24	11	L
25	11	K
26	11	A
27	11	B
28	11	C
29	11	D
30	11	E
31	11	F
32	11	G
33	11	H
34	11	I
35	11	J
36	11	L
1	12	L
2	12	A
3	12	B
4	12	C
5	12	D
6	12	E
7	12	F
8	12	G
9	12	H
10	12	I
11	12	J
12	12	K
13	12	L
14	12	A
15	12	B
16	12	C
17	12	D
18	12	E
19	12	F
20	12	G
21	12	H
22	12	I
23	12	J
24	12	K
25	12	L
26	12	A
27	12	B
28	12	C
29	12	D
30	12	E
31	12	F
32	12	G
33	12	H
34	12	I
35	12	J
36	12	K
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
13	2	1	SO4	SO4	SO4	SO4	A	M	250
14	2	1	SO4	SO4	SO4	SO4	B	S	250
15	2	1	SO4	SO4	SO4	SO4	C	X	250
16	2	1	SO4	SO4	SO4	SO4	D	CA	250
17	2	1	SO4	SO4	SO4	SO4	E	GA	250
18	2	1	SO4	SO4	SO4	SO4	F	KA	250
19	2	1	SO4	SO4	SO4	SO4	G	QA	250
20	2	1	SO4	SO4	SO4	SO4	H	VA	250
21	2	1	SO4	SO4	SO4	SO4	I	AB	250
22	2	1	SO4	SO4	SO4	SO4	J	EB	250
23	2	1	SO4	SO4	SO4	SO4	K	JB	250
24	2	1	SO4	SO4	SO4	SO4	L	OB	250
25	3	1	ZN	ZN	FE2	FE2	A	N - P	300 - 302
26	3	1	ZN	ZN	FE2	FE2	B	T - V	300 - 302
27	3	1	ZN	ZN	FE2	FE2	C	Y - AA	300 - 302
28	3	1	ZN	ZN	FE2	FE2	D	DA - FA	300 - 302
29	3	1	ZN	ZN	FE2	FE2	E	HA - JA	300 - 302
30	3	1	ZN	ZN	FE2	FE2	F	LA - NA	300 - 302
31	3	1	ZN	ZN	FE2	FE2	G	RA - TA	300 - 302
32	3	1	ZN	ZN	FE2	FE2	H	WA - YA	300 - 302
33	3	1	ZN	ZN	FE2	FE2	I	BB - DB	300 - 302
34	3	1	ZN	ZN	FE2	FE2	J	FB - HB	300 - 302
35	3	1	ZN	ZN	FE2	FE2	K	KB - MB	300 - 302
36	3	1	ZN	ZN	FE2	FE2	L	PB - RB	300 - 302
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	SO4	SO4	B	S	250
14	2	2	SO4	SO4	SO4	SO4	A	M	250
15	2	2	SO4	SO4	SO4	SO4	C	X	250
16	2	2	SO4	SO4	SO4	SO4	D	CA	250
17	2	2	SO4	SO4	SO4	SO4	E	GA	250
18	2	2	SO4	SO4	SO4	SO4	F	KA	250
19	2	2	SO4	SO4	SO4	SO4	G	QA	250
20	2	2	SO4	SO4	SO4	SO4	H	VA	250
21	2	2	SO4	SO4	SO4	SO4	I	AB	250
22	2	2	SO4	SO4	SO4	SO4	J	EB	250
23	2	2	SO4	SO4	SO4	SO4	K	JB	250
24	2	2	SO4	SO4	SO4	SO4	L	OB	250
25	3	2	ZN	ZN	FE2	FE2	B	T - V	300 - 302
26	3	2	ZN	ZN	FE2	FE2	A	N - P	300 - 302
27	3	2	ZN	ZN	FE2	FE2	C	Y - AA	300 - 302
28	3	2	ZN	ZN	FE2	FE2	D	DA - FA	300 - 302
29	3	2	ZN	ZN	FE2	FE2	E	HA - JA	300 - 302
30	3	2	ZN	ZN	FE2	FE2	F	LA - NA	300 - 302
31	3	2	ZN	ZN	FE2	FE2	G	RA - TA	300 - 302
32	3	2	ZN	ZN	FE2	FE2	H	WA - YA	300 - 302
33	3	2	ZN	ZN	FE2	FE2	I	BB - DB	300 - 302
34	3	2	ZN	ZN	FE2	FE2	J	FB - HB	300 - 302
35	3	2	ZN	ZN	FE2	FE2	K	KB - MB	300 - 302
36	3	2	ZN	ZN	FE2	FE2	L	PB - RB	300 - 302
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	SO4	SO4	C	X	250
14	2	3	SO4	SO4	SO4	SO4	A	M	250
15	2	3	SO4	SO4	SO4	SO4	B	S	250
16	2	3	SO4	SO4	SO4	SO4	D	CA	250
17	2	3	SO4	SO4	SO4	SO4	E	GA	250
18	2	3	SO4	SO4	SO4	SO4	F	KA	250
19	2	3	SO4	SO4	SO4	SO4	G	QA	250
20	2	3	SO4	SO4	SO4	SO4	H	VA	250
21	2	3	SO4	SO4	SO4	SO4	I	AB	250
22	2	3	SO4	SO4	SO4	SO4	J	EB	250
23	2	3	SO4	SO4	SO4	SO4	K	JB	250
24	2	3	SO4	SO4	SO4	SO4	L	OB	250
25	3	3	ZN	ZN	FE2	FE2	C	Y - AA	300 - 302
26	3	3	ZN	ZN	FE2	FE2	A	N - P	300 - 302
27	3	3	ZN	ZN	FE2	FE2	B	T - V	300 - 302
28	3	3	ZN	ZN	FE2	FE2	D	DA - FA	300 - 302
29	3	3	ZN	ZN	FE2	FE2	E	HA - JA	300 - 302
30	3	3	ZN	ZN	FE2	FE2	F	LA - NA	300 - 302
31	3	3	ZN	ZN	FE2	FE2	G	RA - TA	300 - 302
32	3	3	ZN	ZN	FE2	FE2	H	WA - YA	300 - 302
33	3	3	ZN	ZN	FE2	FE2	I	BB - DB	300 - 302
34	3	3	ZN	ZN	FE2	FE2	J	FB - HB	300 - 302
35	3	3	ZN	ZN	FE2	FE2	K	KB - MB	300 - 302
36	3	3	ZN	ZN	FE2	FE2	L	PB - RB	300 - 302
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	SO4	SO4	D	CA	250
14	2	4	SO4	SO4	SO4	SO4	A	M	250
15	2	4	SO4	SO4	SO4	SO4	B	S	250
16	2	4	SO4	SO4	SO4	SO4	C	X	250
17	2	4	SO4	SO4	SO4	SO4	E	GA	250
18	2	4	SO4	SO4	SO4	SO4	F	KA	250
19	2	4	SO4	SO4	SO4	SO4	G	QA	250
20	2	4	SO4	SO4	SO4	SO4	H	VA	250
21	2	4	SO4	SO4	SO4	SO4	I	AB	250
22	2	4	SO4	SO4	SO4	SO4	J	EB	250
23	2	4	SO4	SO4	SO4	SO4	K	JB	250
24	2	4	SO4	SO4	SO4	SO4	L	OB	250
25	3	4	ZN	ZN	FE2	FE2	D	DA - FA	300 - 302
26	3	4	ZN	ZN	FE2	FE2	A	N - P	300 - 302
27	3	4	ZN	ZN	FE2	FE2	B	T - V	300 - 302
28	3	4	ZN	ZN	FE2	FE2	C	Y - AA	300 - 302
29	3	4	ZN	ZN	FE2	FE2	E	HA - JA	300 - 302
30	3	4	ZN	ZN	FE2	FE2	F	LA - NA	300 - 302
31	3	4	ZN	ZN	FE2	FE2	G	RA - TA	300 - 302
32	3	4	ZN	ZN	FE2	FE2	H	WA - YA	300 - 302
33	3	4	ZN	ZN	FE2	FE2	I	BB - DB	300 - 302
34	3	4	ZN	ZN	FE2	FE2	J	FB - HB	300 - 302
35	3	4	ZN	ZN	FE2	FE2	K	KB - MB	300 - 302
36	3	4	ZN	ZN	FE2	FE2	L	PB - RB	300 - 302
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	SO4	SO4	E	GA	250
14	2	5	SO4	SO4	SO4	SO4	A	M	250
15	2	5	SO4	SO4	SO4	SO4	B	S	250
16	2	5	SO4	SO4	SO4	SO4	C	X	250
17	2	5	SO4	SO4	SO4	SO4	D	CA	250
18	2	5	SO4	SO4	SO4	SO4	F	KA	250
19	2	5	SO4	SO4	SO4	SO4	G	QA	250
20	2	5	SO4	SO4	SO4	SO4	H	VA	250
21	2	5	SO4	SO4	SO4	SO4	I	AB	250
22	2	5	SO4	SO4	SO4	SO4	J	EB	250
23	2	5	SO4	SO4	SO4	SO4	K	JB	250
24	2	5	SO4	SO4	SO4	SO4	L	OB	250
25	3	5	ZN	ZN	FE2	FE2	E	HA - JA	300 - 302
26	3	5	ZN	ZN	FE2	FE2	A	N - P	300 - 302
27	3	5	ZN	ZN	FE2	FE2	B	T - V	300 - 302
28	3	5	ZN	ZN	FE2	FE2	C	Y - AA	300 - 302
29	3	5	ZN	ZN	FE2	FE2	D	DA - FA	300 - 302
30	3	5	ZN	ZN	FE2	FE2	F	LA - NA	300 - 302
31	3	5	ZN	ZN	FE2	FE2	G	RA - TA	300 - 302
32	3	5	ZN	ZN	FE2	FE2	H	WA - YA	300 - 302
33	3	5	ZN	ZN	FE2	FE2	I	BB - DB	300 - 302
34	3	5	ZN	ZN	FE2	FE2	J	FB - HB	300 - 302
35	3	5	ZN	ZN	FE2	FE2	K	KB - MB	300 - 302
36	3	5	ZN	ZN	FE2	FE2	L	PB - RB	300 - 302
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	SO4	SO4	F	KA	250
14	2	6	SO4	SO4	SO4	SO4	A	M	250
15	2	6	SO4	SO4	SO4	SO4	B	S	250
16	2	6	SO4	SO4	SO4	SO4	C	X	250
17	2	6	SO4	SO4	SO4	SO4	D	CA	250
18	2	6	SO4	SO4	SO4	SO4	E	GA	250
19	2	6	SO4	SO4	SO4	SO4	G	QA	250
20	2	6	SO4	SO4	SO4	SO4	H	VA	250
21	2	6	SO4	SO4	SO4	SO4	I	AB	250
22	2	6	SO4	SO4	SO4	SO4	J	EB	250
23	2	6	SO4	SO4	SO4	SO4	K	JB	250
24	2	6	SO4	SO4	SO4	SO4	L	OB	250
25	3	6	ZN	ZN	FE2	FE2	F	LA - NA	300 - 302
26	3	6	ZN	ZN	FE2	FE2	A	N - P	300 - 302
27	3	6	ZN	ZN	FE2	FE2	B	T - V	300 - 302
28	3	6	ZN	ZN	FE2	FE2	C	Y - AA	300 - 302
29	3	6	ZN	ZN	FE2	FE2	D	DA - FA	300 - 302
30	3	6	ZN	ZN	FE2	FE2	E	HA - JA	300 - 302
31	3	6	ZN	ZN	FE2	FE2	G	RA - TA	300 - 302
32	3	6	ZN	ZN	FE2	FE2	H	WA - YA	300 - 302
33	3	6	ZN	ZN	FE2	FE2	I	BB - DB	300 - 302
34	3	6	ZN	ZN	FE2	FE2	J	FB - HB	300 - 302
35	3	6	ZN	ZN	FE2	FE2	K	KB - MB	300 - 302
36	3	6	ZN	ZN	FE2	FE2	L	PB - RB	300 - 302
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	SO4	SO4	G	QA	250
14	2	7	SO4	SO4	SO4	SO4	A	M	250
15	2	7	SO4	SO4	SO4	SO4	B	S	250
16	2	7	SO4	SO4	SO4	SO4	C	X	250
17	2	7	SO4	SO4	SO4	SO4	D	CA	250
18	2	7	SO4	SO4	SO4	SO4	E	GA	250
19	2	7	SO4	SO4	SO4	SO4	F	KA	250
20	2	7	SO4	SO4	SO4	SO4	H	VA	250
21	2	7	SO4	SO4	SO4	SO4	I	AB	250
22	2	7	SO4	SO4	SO4	SO4	J	EB	250
23	2	7	SO4	SO4	SO4	SO4	K	JB	250
24	2	7	SO4	SO4	SO4	SO4	L	OB	250
25	3	7	ZN	ZN	FE2	FE2	G	RA - TA	300 - 302
26	3	7	ZN	ZN	FE2	FE2	A	N - P	300 - 302
27	3	7	ZN	ZN	FE2	FE2	B	T - V	300 - 302
28	3	7	ZN	ZN	FE2	FE2	C	Y - AA	300 - 302
29	3	7	ZN	ZN	FE2	FE2	D	DA - FA	300 - 302
30	3	7	ZN	ZN	FE2	FE2	E	HA - JA	300 - 302
31	3	7	ZN	ZN	FE2	FE2	F	LA - NA	300 - 302
32	3	7	ZN	ZN	FE2	FE2	H	WA - YA	300 - 302
33	3	7	ZN	ZN	FE2	FE2	I	BB - DB	300 - 302
34	3	7	ZN	ZN	FE2	FE2	J	FB - HB	300 - 302
35	3	7	ZN	ZN	FE2	FE2	K	KB - MB	300 - 302
36	3	7	ZN	ZN	FE2	FE2	L	PB - RB	300 - 302
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	SO4	SO4	H	VA	250
14	2	8	SO4	SO4	SO4	SO4	A	M	250
15	2	8	SO4	SO4	SO4	SO4	B	S	250
16	2	8	SO4	SO4	SO4	SO4	C	X	250
17	2	8	SO4	SO4	SO4	SO4	D	CA	250
18	2	8	SO4	SO4	SO4	SO4	E	GA	250
19	2	8	SO4	SO4	SO4	SO4	F	KA	250
20	2	8	SO4	SO4	SO4	SO4	G	QA	250
21	2	8	SO4	SO4	SO4	SO4	I	AB	250
22	2	8	SO4	SO4	SO4	SO4	J	EB	250
23	2	8	SO4	SO4	SO4	SO4	K	JB	250
24	2	8	SO4	SO4	SO4	SO4	L	OB	250
25	3	8	ZN	ZN	FE2	FE2	H	WA - YA	300 - 302
26	3	8	ZN	ZN	FE2	FE2	A	N - P	300 - 302
27	3	8	ZN	ZN	FE2	FE2	B	T - V	300 - 302
28	3	8	ZN	ZN	FE2	FE2	C	Y - AA	300 - 302
29	3	8	ZN	ZN	FE2	FE2	D	DA - FA	300 - 302
30	3	8	ZN	ZN	FE2	FE2	E	HA - JA	300 - 302
31	3	8	ZN	ZN	FE2	FE2	F	LA - NA	300 - 302
32	3	8	ZN	ZN	FE2	FE2	G	RA - TA	300 - 302
33	3	8	ZN	ZN	FE2	FE2	I	BB - DB	300 - 302
34	3	8	ZN	ZN	FE2	FE2	J	FB - HB	300 - 302
35	3	8	ZN	ZN	FE2	FE2	K	KB - MB	300 - 302
36	3	8	ZN	ZN	FE2	FE2	L	PB - RB	300 - 302
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	SO4	SO4	I	AB	250
14	2	9	SO4	SO4	SO4	SO4	A	M	250
15	2	9	SO4	SO4	SO4	SO4	B	S	250
16	2	9	SO4	SO4	SO4	SO4	C	X	250
17	2	9	SO4	SO4	SO4	SO4	D	CA	250
18	2	9	SO4	SO4	SO4	SO4	E	GA	250
19	2	9	SO4	SO4	SO4	SO4	F	KA	250
20	2	9	SO4	SO4	SO4	SO4	G	QA	250
21	2	9	SO4	SO4	SO4	SO4	H	VA	250
22	2	9	SO4	SO4	SO4	SO4	J	EB	250
23	2	9	SO4	SO4	SO4	SO4	K	JB	250
24	2	9	SO4	SO4	SO4	SO4	L	OB	250
25	3	9	ZN	ZN	FE2	FE2	I	BB - DB	300 - 302
26	3	9	ZN	ZN	FE2	FE2	A	N - P	300 - 302
27	3	9	ZN	ZN	FE2	FE2	B	T - V	300 - 302
28	3	9	ZN	ZN	FE2	FE2	C	Y - AA	300 - 302
29	3	9	ZN	ZN	FE2	FE2	D	DA - FA	300 - 302
30	3	9	ZN	ZN	FE2	FE2	E	HA - JA	300 - 302
31	3	9	ZN	ZN	FE2	FE2	F	LA - NA	300 - 302
32	3	9	ZN	ZN	FE2	FE2	G	RA - TA	300 - 302
33	3	9	ZN	ZN	FE2	FE2	H	WA - YA	300 - 302
34	3	9	ZN	ZN	FE2	FE2	J	FB - HB	300 - 302
35	3	9	ZN	ZN	FE2	FE2	K	KB - MB	300 - 302
36	3	9	ZN	ZN	FE2	FE2	L	PB - RB	300 - 302
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	SO4	SO4	J	EB	250
14	2	10	SO4	SO4	SO4	SO4	A	M	250
15	2	10	SO4	SO4	SO4	SO4	B	S	250
16	2	10	SO4	SO4	SO4	SO4	C	X	250
17	2	10	SO4	SO4	SO4	SO4	D	CA	250
18	2	10	SO4	SO4	SO4	SO4	E	GA	250
19	2	10	SO4	SO4	SO4	SO4	F	KA	250
20	2	10	SO4	SO4	SO4	SO4	G	QA	250
21	2	10	SO4	SO4	SO4	SO4	H	VA	250
22	2	10	SO4	SO4	SO4	SO4	I	AB	250
23	2	10	SO4	SO4	SO4	SO4	K	JB	250
24	2	10	SO4	SO4	SO4	SO4	L	OB	250
25	3	10	ZN	ZN	FE2	FE2	J	FB - HB	300 - 302
26	3	10	ZN	ZN	FE2	FE2	A	N - P	300 - 302
27	3	10	ZN	ZN	FE2	FE2	B	T - V	300 - 302
28	3	10	ZN	ZN	FE2	FE2	C	Y - AA	300 - 302
29	3	10	ZN	ZN	FE2	FE2	D	DA - FA	300 - 302
30	3	10	ZN	ZN	FE2	FE2	E	HA - JA	300 - 302
31	3	10	ZN	ZN	FE2	FE2	F	LA - NA	300 - 302
32	3	10	ZN	ZN	FE2	FE2	G	RA - TA	300 - 302
33	3	10	ZN	ZN	FE2	FE2	H	WA - YA	300 - 302
34	3	10	ZN	ZN	FE2	FE2	I	BB - DB	300 - 302
35	3	10	ZN	ZN	FE2	FE2	K	KB - MB	300 - 302
36	3	10	ZN	ZN	FE2	FE2	L	PB - RB	300 - 302
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	SO4	SO4	K	JB	250
14	2	11	SO4	SO4	SO4	SO4	A	M	250
15	2	11	SO4	SO4	SO4	SO4	B	S	250
16	2	11	SO4	SO4	SO4	SO4	C	X	250
17	2	11	SO4	SO4	SO4	SO4	D	CA	250
18	2	11	SO4	SO4	SO4	SO4	E	GA	250
19	2	11	SO4	SO4	SO4	SO4	F	KA	250
20	2	11	SO4	SO4	SO4	SO4	G	QA	250
21	2	11	SO4	SO4	SO4	SO4	H	VA	250
22	2	11	SO4	SO4	SO4	SO4	I	AB	250
23	2	11	SO4	SO4	SO4	SO4	J	EB	250
24	2	11	SO4	SO4	SO4	SO4	L	OB	250
25	3	11	ZN	ZN	FE2	FE2	K	KB - MB	300 - 302
26	3	11	ZN	ZN	FE2	FE2	A	N - P	300 - 302
27	3	11	ZN	ZN	FE2	FE2	B	T - V	300 - 302
28	3	11	ZN	ZN	FE2	FE2	C	Y - AA	300 - 302
29	3	11	ZN	ZN	FE2	FE2	D	DA - FA	300 - 302
30	3	11	ZN	ZN	FE2	FE2	E	HA - JA	300 - 302
31	3	11	ZN	ZN	FE2	FE2	F	LA - NA	300 - 302
32	3	11	ZN	ZN	FE2	FE2	G	RA - TA	300 - 302
33	3	11	ZN	ZN	FE2	FE2	H	WA - YA	300 - 302
34	3	11	ZN	ZN	FE2	FE2	I	BB - DB	300 - 302
35	3	11	ZN	ZN	FE2	FE2	J	FB - HB	300 - 302
36	3	11	ZN	ZN	FE2	FE2	L	PB - RB	300 - 302
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	SO4	SO4	L	OB	250
14	2	12	SO4	SO4	SO4	SO4	A	M	250
15	2	12	SO4	SO4	SO4	SO4	B	S	250
16	2	12	SO4	SO4	SO4	SO4	C	X	250
17	2	12	SO4	SO4	SO4	SO4	D	CA	250
18	2	12	SO4	SO4	SO4	SO4	E	GA	250
19	2	12	SO4	SO4	SO4	SO4	F	KA	250
20	2	12	SO4	SO4	SO4	SO4	G	QA	250
21	2	12	SO4	SO4	SO4	SO4	H	VA	250
22	2	12	SO4	SO4	SO4	SO4	I	AB	250
23	2	12	SO4	SO4	SO4	SO4	J	EB	250
24	2	12	SO4	SO4	SO4	SO4	K	JB	250
25	3	12	ZN	ZN	FE2	FE2	L	PB - RB	300 - 302
26	3	12	ZN	ZN	FE2	FE2	A	N - P	300 - 302
27	3	12	ZN	ZN	FE2	FE2	B	T - V	300 - 302
28	3	12	ZN	ZN	FE2	FE2	C	Y - AA	300 - 302
29	3	12	ZN	ZN	FE2	FE2	D	DA - FA	300 - 302
30	3	12	ZN	ZN	FE2	FE2	E	HA - JA	300 - 302
31	3	12	ZN	ZN	FE2	FE2	F	LA - NA	300 - 302
32	3	12	ZN	ZN	FE2	FE2	G	RA - TA	300 - 302
33	3	12	ZN	ZN	FE2	FE2	H	WA - YA	300 - 302
34	3	12	ZN	ZN	FE2	FE2	I	BB - DB	300 - 302
35	3	12	ZN	ZN	FE2	FE2	J	FB - HB	300 - 302
36	3	12	ZN	ZN	FE2	FE2	K	KB - MB	300 - 302
1	1	13	HEM	HEM	HEM	HEM	A	R	200
2	1	13	HEM	HEM	HEM	HEM	C	BA	200
3	1	13	HEM	HEM	HEM	HEM	F	PA	200
4	1	13	HEM	HEM	HEM	HEM	H	ZA	200
5	1	13	HEM	HEM	HEM	HEM	J	IB	200
6	1	13	HEM	HEM	HEM	HEM	K	NB	200
1	1	14	HEM	HEM	HEM	HEM	C	BA	200
2	1	14	HEM	HEM	HEM	HEM	A	R	200
3	1	14	HEM	HEM	HEM	HEM	F	PA	200
4	1	14	HEM	HEM	HEM	HEM	H	ZA	200
5	1	14	HEM	HEM	HEM	HEM	J	IB	200
6	1	14	HEM	HEM	HEM	HEM	K	NB	200
1	1	15	HEM	HEM	HEM	HEM	F	PA	200
2	1	15	HEM	HEM	HEM	HEM	A	R	200
3	1	15	HEM	HEM	HEM	HEM	C	BA	200
4	1	15	HEM	HEM	HEM	HEM	H	ZA	200
5	1	15	HEM	HEM	HEM	HEM	J	IB	200
6	1	15	HEM	HEM	HEM	HEM	K	NB	200
1	1	16	HEM	HEM	HEM	HEM	H	ZA	200
2	1	16	HEM	HEM	HEM	HEM	A	R	200
3	1	16	HEM	HEM	HEM	HEM	C	BA	200
4	1	16	HEM	HEM	HEM	HEM	F	PA	200
5	1	16	HEM	HEM	HEM	HEM	J	IB	200
6	1	16	HEM	HEM	HEM	HEM	K	NB	200
1	1	17	HEM	HEM	HEM	HEM	J	IB	200
2	1	17	HEM	HEM	HEM	HEM	A	R	200
3	1	17	HEM	HEM	HEM	HEM	C	BA	200
4	1	17	HEM	HEM	HEM	HEM	F	PA	200
5	1	17	HEM	HEM	HEM	HEM	H	ZA	200
6	1	17	HEM	HEM	HEM	HEM	K	NB	200
1	1	18	HEM	HEM	HEM	HEM	K	NB	200
2	1	18	HEM	HEM	HEM	HEM	A	R	200
3	1	18	HEM	HEM	HEM	HEM	C	BA	200
4	1	18	HEM	HEM	HEM	HEM	F	PA	200
5	1	18	HEM	HEM	HEM	HEM	H	ZA	200
6	1	18	HEM	HEM	HEM	HEM	J	IB	200

NCS ensembles :

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

Components

Protein , 1 types, 12 molecules A B C D E F G H I J K L

#1: Protein

A B C D E F G H I J K L
BACTERIOFERRITIN / BFR / CYTOCHROME B-1 / CYTOCHROME B-557

Details:

Mass: 18518.016 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) ESCHERICHIA COLI (E. coli) / Strain: K-12 / Gene: BFR / Plasmid: PALN1 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P0ABD3

Non-polymers , 5 types, 921 molecules

#2: Chemical

A-250 A-303 B-250 B-303 C-250 D-250 E-250 F-250 F-303 G-250 G-303 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-ZN / ZINC ION

Details:

Mass: 65.409 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: Zn

#4: Chemical

A-302 B-302 C-302 D-302 E-302 F-302 G-302 H-302 I-302 J-302 K-302 L-302
ChemComp-FE2 / FE (II) ION

Details:

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

#5: Chemical

A-200 C-200 F-200 H-200 J-200 K-200
ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME

Details:

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

#6: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 863 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION

Sample preparation

• Crystal: Density Matthews: 3.45 ų/Da / Density % sol: 64.31 %
• Crystal grow: Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 5 ; Details: 1.8 M AMMONIUM SULFATE, 0.1 M TRI- SODIUM CITRATE PH 5. APO-BFR CRYSTALS WERE SUBSEQUENTLY (AEROBICALLY) SOAKED IN A CRYOPROTECTANT SOLUTION CONTAINING FE2+ (AND BUFFERED AT PH 7.0 WITH 0.1 M MOPS IN PLACE OF CITRATE) FOR 65 MINUTES BEFORE FALSH FREEZING AND DATA COLLECTION. PLEASE SEE PAPER FOR FULL DETAILS., PH 5.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K, pH 5.00

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: SRS / Beamline: PX10.1 / Wavelength: 1.737
• Detector: Detector: CCD / Date: Jan 1, 2006
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1.737 Å / Relative weight: 1
• Reflection: Resolution: 2.4→73.32 Å / Num. obs: 117098 / % possible obs: 97 % / Redundancy: 12 % / R_sym value: 0.116 / Net I/σ(I): 16.3
• Reflection shell: Resolution: 2.4→2.53 Å / Redundancy: 3.9 % / Mean I/σ(I) obs: 3.1 / R_sym value: 0.372 / % possible all: 83.3

Processing

Software

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

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 2QP7 (APO-BFR)

2qp7
PDB Unreleased entry

Resolution: 2.4→71.25 Å / Cor.coef. F_o:F_c: 0.946 / Cor.coef. F_o:F_c free: 0.937 / SU B: 6.943 / SU ML: 0.164 / Cross valid method: THROUGHOUT / ESU R: 0.371 / ESU R Free: 0.251 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.26	5788	4.9 %	EXTENDED FROM 2QP7
Rwork	0.24	-	-	-
obs	0.241	111243	96.8 %	-

• 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: 13.33 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.26 Å2	0 Å2	0 Å2
2-	-	-0.26 Å2	0 Å2
3-	-	-	0.53 Å2

Refinement step

Cycle: LAST / Resolution: 2.4→71.25 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15792	0	374	863	17029

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.021	16408
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.433	2.025	22176
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.081	5	1932
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.474	24.868	912
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.09	15	3156
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.848	15	132
X-RAY DIFFRACTION	r_chiral_restr	0.127	0.2	2316
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	12480
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.201	0.2	8264
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.296	0.2	11144
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.186	0.2	904
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined	0.05	0.2	46
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.244	0.2	166
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.19	0.2	39
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	0.767	1.5	9911
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.073	2	15108
X-RAY DIFFRACTION	r_scbond_it	2.079	3	7515
X-RAY DIFFRACTION	r_scangle_it	3.304	4.5	7044
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	0.05
14	1	D	43	tight positional	0	0.05
14	2	B	43	tight positional	0	0.05
14	3	F	43	tight positional	0	0.05
14	4	H	43	tight positional	0	0.05
14	5	J	43	tight positional	0	0.05
14	6	L	43	tight positional	0	0.05
15	1	F	43	tight positional	0	0.05
15	2	B	43	tight positional	0	0.05
15	3	D	43	tight positional	0	0.05
15	4	H	43	tight positional	0	0.05
15	5	J	43	tight positional	0	0.05
15	6	L	43	tight positional	0	0.05
16	1	H	43	tight positional	0	0.05
16	2	B	43	tight positional	0	0.05
16	3	D	43	tight positional	0	0.05
16	4	F	43	tight positional	0	0.05
16	5	J	43	tight positional	0	0.05
16	6	L	43	tight positional	0	0.05
17	1	J	43	tight positional	0	0.05
17	2	B	43	tight positional	0	0.05
17	3	D	43	tight positional	0	0.05
17	4	F	43	tight positional	0	0.05
17	5	H	43	tight positional	0	0.05
17	6	L	43	tight positional	0	0.05
18	1	L	43	tight positional	0	0.05
18	2	B	43	tight positional	0	0.05
18	3	D	43	tight positional	0	0.05
18	4	F	43	tight positional	0	0.05
18	5	H	43	tight positional	0	0.05
18	6	J	43	tight positional	0	0.05
1	1	A	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	0.5
13	2	D	43	tight thermal	0	0.5
13	3	F	43	tight thermal	0	0.5
13	4	H	43	tight thermal	0	0.5
13	5	J	43	tight thermal	0	0.5
13	6	L	43	tight thermal	0	0.5
14	1	D	43	tight thermal	0	0.5
14	2	B	43	tight thermal	0	0.5
14	3	F	43	tight thermal	0	0.5
14	4	H	43	tight thermal	0	0.5
14	5	J	43	tight thermal	0	0.5
14	6	L	43	tight thermal	0	0.5
15	1	F	43	tight thermal	0	0.5
15	2	B	43	tight thermal	0	0.5
15	3	D	43	tight thermal	0	0.5
15	4	H	43	tight thermal	0	0.5
15	5	J	43	tight thermal	0	0.5
15	6	L	43	tight thermal	0	0.5
16	1	H	43	tight thermal	0	0.5
16	2	B	43	tight thermal	0	0.5
16	3	D	43	tight thermal	0	0.5
16	4	F	43	tight thermal	0	0.5
16	5	J	43	tight thermal	0	0.5
16	6	L	43	tight thermal	0	0.5
17	1	J	43	tight thermal	0	0.5
17	2	B	43	tight thermal	0	0.5
17	3	D	43	tight thermal	0	0.5
17	4	F	43	tight thermal	0	0.5
17	5	H	43	tight thermal	0	0.5
17	6	L	43	tight thermal	0	0.5
18	1	L	43	tight thermal	0	0.5
18	2	B	43	tight thermal	0	0.5
18	3	D	43	tight thermal	0	0.5
18	4	F	43	tight thermal	0	0.5
18	5	H	43	tight thermal	0	0.5
18	6	J	43	tight thermal	0	0.5

LS refinement shell

Resolution: 2.4→2.46 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.367	347	-
Rwork	0.337	6509	-
obs	-	-	77.49 %