PDB-5hzt: Crystal structure of Dronpa-Cu2+

Basic information

• Entry: Database: PDB / ID: 5hzt
• Title: Crystal structure of Dronpa-Cu2+
• Components: Fluorescent protein DronpaFluorescence
• Keywords: LUMINESCENT PROTEIN / Fluorescent Protein

Function / homology

Function:

bioluminescence / generation of precursor metabolites and energy / identical protein binding / metal ion binding

Domain/homology:

Green Fluorescent Protein / Green fluorescent protein / Green fluorescent protein, GFP / Green fluorescent protein-related / Green fluorescent protein / Green fluorescent protein / Beta Barrel / Mainly Beta

Component:

COPPER (II) ION / Fluorescent protein Dronpa

• Biological species: Echinophyllia sp. SC22 (invertebrata)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.84 Å
• Authors: Hwang, K.Y. / Nam, K.H.

Funding support

Korea, Republic Of, 2items

Organization	Grant number	Country
National Research Foundation of Korea (NRF) grant funded by the Korea government (MEST)	NRF-2014R1A1A2059440	Korea, Republic Of
National Research Foundation of Korea (NRF) grant funded by the Korea government (MEST)	NRF-2014R1212513	Korea, Republic Of

• Citation: Journal: FEBS Lett. / Year: 2016; Title: Crystal structures of Dronpa complexed with quenchable metal ions provide insight into metal biosensor development; Authors: Kim, I.J. / Kim, S. / Park, J. / Eom, I. / Kim, S. / Kim, J.H. / Ha, S.C. / Kim, Y.G. / Hwang, K.Y. / Nam, K.H.

History

Deposition	Feb 3, 2016	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Mar 15, 2017	Provider: repository / Type: Initial release
Revision 1.1	Nov 28, 2018	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Nov 8, 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 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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_conn.ptnr2_symmetry / _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
Revision 2.0	Nov 15, 2023	Group: Atomic model / Data collection / Derived calculations Category: atom_site / chem_comp_atom / chem_comp_bond / pdbx_validate_main_chain_plane / pdbx_validate_rmsd_angle / pdbx_validate_torsion / struct_conn Item: _atom_site.auth_atom_id / _atom_site.label_atom_id / _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_1 / _chem_comp_bond.atom_id_2 / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr2_label_atom_id

Assembly

Deposited unit

A: Fluorescent protein Dronpa

B: Fluorescent protein Dronpa

C: Fluorescent protein Dronpa

D: Fluorescent protein Dronpa

E: Fluorescent protein Dronpa

F: Fluorescent protein Dronpa

G: Fluorescent protein Dronpa

H: Fluorescent protein Dronpa

I: Fluorescent protein Dronpa

J: Fluorescent protein Dronpa

K: Fluorescent protein Dronpa

L: Fluorescent protein Dronpa

hetero molecules

Summary:

• 297 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	297,383	36
Polymers	295,857	12
Non-polymers	1,525	24
Water	1,099	61

1

A: Fluorescent protein Dronpa

hetero molecules

Summary:

• defined by author&software
• 24.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,782	3
Polymers	24,655	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	210 Å2
ΔGint	-14 kcal/mol
Surface area	9620 Å2
Method	PISA

2

B: Fluorescent protein Dronpa

hetero molecules

Summary:

• defined by author&software
• 24.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,782	3
Polymers	24,655	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	220 Å2
ΔGint	-14 kcal/mol
Surface area	9770 Å2
Method	PISA

3

C: Fluorescent protein Dronpa

hetero molecules

Summary:

• defined by author&software
• 24.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,782	3
Polymers	24,655	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	220 Å2
ΔGint	-15 kcal/mol
Surface area	9870 Å2
Method	PISA

4

D: Fluorescent protein Dronpa

hetero molecules

Summary:

• defined by author&software
• 24.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,782	3
Polymers	24,655	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	220 Å2
ΔGint	-14 kcal/mol
Surface area	9890 Å2
Method	PISA

5

E: Fluorescent protein Dronpa

hetero molecules

Summary:

• defined by author&software
• 24.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,782	3
Polymers	24,655	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	210 Å2
ΔGint	-14 kcal/mol
Surface area	9900 Å2
Method	PISA

6

F: Fluorescent protein Dronpa

hetero molecules

Summary:

• defined by author&software
• 24.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,782	3
Polymers	24,655	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	220 Å2
ΔGint	-14 kcal/mol
Surface area	9930 Å2
Method	PISA

7

G: Fluorescent protein Dronpa

hetero molecules

Summary:

• defined by author&software
• 24.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,782	3
Polymers	24,655	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	210 Å2
ΔGint	-13 kcal/mol
Surface area	9910 Å2
Method	PISA

8

H: Fluorescent protein Dronpa

hetero molecules

Summary:

• defined by author&software
• 24.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,782	3
Polymers	24,655	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	220 Å2
ΔGint	-14 kcal/mol
Surface area	9940 Å2
Method	PISA

9

I: Fluorescent protein Dronpa

hetero molecules

Summary:

• defined by author&software
• 24.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,782	3
Polymers	24,655	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	210 Å2
ΔGint	-13 kcal/mol
Surface area	9830 Å2
Method	PISA

10

J: Fluorescent protein Dronpa

hetero molecules

Summary:

• defined by author&software
• 24.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,782	3
Polymers	24,655	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	220 Å2
ΔGint	-14 kcal/mol
Surface area	9780 Å2
Method	PISA

11

K: Fluorescent protein Dronpa

hetero molecules

Summary:

• defined by author&software
• 24.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,782	3
Polymers	24,655	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	210 Å2
ΔGint	-13 kcal/mol
Surface area	9460 Å2
Method	PISA

12

L: Fluorescent protein Dronpa

hetero molecules

Summary:

• defined by author&software
• 24.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	24,782	3
Polymers	24,655	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	220 Å2
ΔGint	-15 kcal/mol
Surface area	9920 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	72.268, 105.961, 108.030
Angle α, β, γ (deg.)	115.890, 107.680, 94.120
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
1	2	A
2	2	C
1	3	A
2	3	D
1	4	A
2	4	E
1	5	A
2	5	F
1	6	A
2	6	G
1	7	A
2	7	H
1	8	A
2	8	I
1	9	A
2	9	J
1	10	A
2	10	K
1	11	A
2	11	L
1	12	A
2	12	B
1	13	A
2	13	C
1	14	A
2	14	D
1	15	A
2	15	E
1	16	A
2	16	F
1	17	A
2	17	G
1	18	A
2	18	H
1	19	A
2	19	I
1	20	A
2	20	J
1	21	A
2	21	K
1	22	A
2	22	L
1	23	B
2	23	C
1	24	B
2	24	D
1	25	B
2	25	E
1	26	B
2	26	F
1	27	B
2	27	G
1	28	B
2	28	H
1	29	B
2	29	I
1	30	B
2	30	J
1	31	B
2	31	K
1	32	B
2	32	L
1	33	B
2	33	C
1	34	B
2	34	D
1	35	B
2	35	E
1	36	B
2	36	F
1	37	B
2	37	G
1	38	B
2	38	H
1	39	B
2	39	I
1	40	B
2	40	J
1	41	B
2	41	K
1	42	B
2	42	L
1	43	C
2	43	D
1	44	C
2	44	E
1	45	C
2	45	F
1	46	C
2	46	G
1	47	C
2	47	H
1	48	C
2	48	I
1	49	C
2	49	J
1	50	C
2	50	K
1	51	C
2	51	L
1	52	C
2	52	D
1	53	C
2	53	E
1	54	C
2	54	F
1	55	C
2	55	G
1	56	C
2	56	H
1	57	C
2	57	I
1	58	C
2	58	J
1	59	C
2	59	K
1	60	C
2	60	L
1	61	D
2	61	E
1	62	D
2	62	F
1	63	D
2	63	G
1	64	D
2	64	H
1	65	D
2	65	I
1	66	D
2	66	J
1	67	D
2	67	K
1	68	D
2	68	L
1	69	D
2	69	E
1	70	D
2	70	F
1	71	D
2	71	G
1	72	D
2	72	H
1	73	D
2	73	I
1	74	D
2	74	J
1	75	D
2	75	K
1	76	D
2	76	L
1	77	E
2	77	F
1	78	E
2	78	G
1	79	E
2	79	H
1	80	E
2	80	I
1	81	E
2	81	J
1	82	E
2	82	K
1	83	E
2	83	L
1	84	E
2	84	F
1	85	E
2	85	G
1	86	E
2	86	H
1	87	E
2	87	I
1	88	E
2	88	J
1	89	E
2	89	K
1	90	E
2	90	L
1	91	F
2	91	G
1	92	F
2	92	H
1	93	F
2	93	I
1	94	F
2	94	J
1	95	F
2	95	K
1	96	F
2	96	L
1	97	F
2	97	G
1	98	F
2	98	H
1	99	F
2	99	I
1	100	F
2	100	J
1	101	F
2	101	K
1	102	F
2	102	L
1	103	G
2	103	H
1	104	G
2	104	I
1	105	G
2	105	J
1	106	G
2	106	K
1	107	G
2	107	L
1	108	G
2	108	H
1	109	G
2	109	I
1	110	G
2	110	J
1	111	G
2	111	K
1	112	G
2	112	L
1	113	H
2	113	I
1	114	H
2	114	J
1	115	H
2	115	K
1	116	H
2	116	L
1	117	H
2	117	I
1	118	H
2	118	J
1	119	H
2	119	K
1	120	H
2	120	L
1	121	I
2	121	J
1	122	I
2	122	K
1	123	I
2	123	L
1	124	I
2	124	J
1	125	I
2	125	K
1	126	I
2	126	L
1	127	J
2	127	K
1	128	J
2	128	L
1	129	J
2	129	K
1	130	J
2	130	L
1	131	K
2	131	L
1	132	K
2	132	L

NCS domain segments:

Component-ID: 0 / Refine code: 0

Dom-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	VAL	VAL	PHE	PHE	A	A	3 - 61	2 - 60
2	1	VAL	VAL	PHE	PHE	B	B	3 - 61	2 - 60
1	2	VAL	VAL	VAL	VAL	A	A	3 - 60	2 - 59
2	2	VAL	VAL	VAL	VAL	C	C	3 - 60	2 - 59
1	3	VAL	VAL	VAL	VAL	A	A	3 - 60	2 - 59
2	3	VAL	VAL	VAL	VAL	D	D	3 - 60	2 - 59
1	4	VAL	VAL	VAL	VAL	A	A	3 - 60	2 - 59
2	4	VAL	VAL	VAL	VAL	E	E	3 - 60	2 - 59
1	5	VAL	VAL	PHE	PHE	A	A	3 - 61	2 - 60
2	5	VAL	VAL	PHE	PHE	F	F	3 - 61	2 - 60
1	6	VAL	VAL	VAL	VAL	A	A	3 - 60	2 - 59
2	6	VAL	VAL	VAL	VAL	G	G	3 - 60	2 - 59
1	7	VAL	VAL	VAL	VAL	A	A	3 - 60	2 - 59
2	7	VAL	VAL	VAL	VAL	H	H	3 - 60	2 - 59
1	8	VAL	VAL	PHE	PHE	A	A	3 - 61	2 - 60
2	8	VAL	VAL	PHE	PHE	I	I	3 - 61	2 - 60
1	9	VAL	VAL	VAL	VAL	A	A	3 - 60	2 - 59
2	9	VAL	VAL	VAL	VAL	J	J	3 - 60	2 - 59
1	10	VAL	VAL	PHE	PHE	A	A	3 - 61	2 - 60
2	10	VAL	VAL	PHE	PHE	K	K	3 - 61	2 - 60
1	11	VAL	VAL	PHE	PHE	A	A	3 - 61	2 - 60
2	11	VAL	VAL	PHE	PHE	L	L	3 - 61	2 - 60
1	12	ASN	ASN	HIS	HIS	A	A	65 - 216	62 - 213
2	12	ASN	ASN	HIS	HIS	B	B	74 - 216	71 - 213
1	13	ASN	ASN	SER	SER	A	A	65 - 217	62 - 214
2	13	ASN	ASN	SER	SER	C	C	74 - 217	71 - 214
1	14	ASN	ASN	SER	SER	A	A	65 - 217	62 - 214
2	14	ASN	ASN	SER	SER	D	D	74 - 217	71 - 214
1	15	ASN	ASN	SER	SER	A	A	65 - 217	62 - 214
2	15	ASN	ASN	SER	SER	E	E	74 - 217	71 - 214
1	16	ASN	ASN	SER	SER	A	A	65 - 217	62 - 214
2	16	ASN	ASN	SER	SER	F	F	74 - 217	71 - 214
1	17	ASN	ASN	SER	SER	A	A	65 - 217	62 - 214
2	17	ASN	ASN	SER	SER	G	G	74 - 217	71 - 214
1	18	ASN	ASN	SER	SER	A	A	65 - 217	62 - 214
2	18	ASN	ASN	SER	SER	H	H	74 - 217	71 - 214
1	19	ASN	ASN	SER	SER	A	A	65 - 217	62 - 214
2	19	ASN	ASN	SER	SER	I	I	74 - 217	71 - 214
1	20	ASN	ASN	HIS	HIS	A	A	65 - 216	62 - 213
2	20	ASN	ASN	HIS	HIS	J	J	74 - 216	71 - 213
1	21	ASN	ASN	ALA	ALA	A	A	65 - 215	62 - 212
2	21	ASN	ASN	ALA	ALA	K	K	65 - 215	62 - 212
1	22	ASN	ASN	SER	SER	A	A	65 - 217	62 - 214
2	22	ASN	ASN	SER	SER	L	L	74 - 217	71 - 214
1	23	VAL	VAL	VAL	VAL	B	B	3 - 60	2 - 59
2	23	VAL	VAL	VAL	VAL	C	C	3 - 60	2 - 59
1	24	VAL	VAL	VAL	VAL	B	B	3 - 60	2 - 59
2	24	VAL	VAL	VAL	VAL	D	D	3 - 60	2 - 59
1	25	VAL	VAL	VAL	VAL	B	B	3 - 60	2 - 59
2	25	VAL	VAL	VAL	VAL	E	E	3 - 60	2 - 59
1	26	VAL	VAL	PHE	PHE	B	B	3 - 61	2 - 60
2	26	VAL	VAL	PHE	PHE	F	F	3 - 61	2 - 60
1	27	VAL	VAL	VAL	VAL	B	B	3 - 60	2 - 59
2	27	VAL	VAL	VAL	VAL	G	G	3 - 60	2 - 59
1	28	VAL	VAL	VAL	VAL	B	B	3 - 60	2 - 59
2	28	VAL	VAL	VAL	VAL	H	H	3 - 60	2 - 59
1	29	VAL	VAL	PHE	PHE	B	B	3 - 61	2 - 60
2	29	VAL	VAL	PHE	PHE	I	I	3 - 61	2 - 60
1	30	VAL	VAL	VAL	VAL	B	B	3 - 60	2 - 59
2	30	VAL	VAL	VAL	VAL	J	J	3 - 60	2 - 59
1	31	VAL	VAL	PHE	PHE	B	B	3 - 61	2 - 60
2	31	VAL	VAL	PHE	PHE	K	K	3 - 61	2 - 60
1	32	VAL	VAL	PHE	PHE	B	B	3 - 61	2 - 60
2	32	VAL	VAL	PHE	PHE	L	L	3 - 61	2 - 60
1	33	ASN	ASN	SER	SER	B	B	65 - 217	62 - 214
2	33	ASN	ASN	SER	SER	C	C	65 - 217	62 - 214
1	34	ASN	ASN	SER	SER	B	B	65 - 217	62 - 214
2	34	ASN	ASN	SER	SER	D	D	65 - 217	62 - 214
1	35	ASN	ASN	SER	SER	B	B	65 - 217	62 - 214
2	35	ASN	ASN	SER	SER	E	E	65 - 217	62 - 214
1	36	ASN	ASN	SER	SER	B	B	65 - 217	62 - 214
2	36	ASN	ASN	SER	SER	F	F	65 - 217	62 - 214
1	37	ASN	ASN	SER	SER	B	B	65 - 217	62 - 214
2	37	ASN	ASN	SER	SER	G	G	65 - 217	62 - 214
1	38	ASN	ASN	SER	SER	B	B	65 - 217	62 - 214
2	38	ASN	ASN	SER	SER	H	H	65 - 217	62 - 214
1	39	ASN	ASN	SER	SER	B	B	65 - 217	62 - 214
2	39	ASN	ASN	SER	SER	I	I	65 - 217	62 - 214
1	40	ASN	ASN	SER	SER	B	B	65 - 217	62 - 214
2	40	ASN	ASN	SER	SER	J	J	65 - 217	62 - 214
1	41	ASN	ASN	GLU	GLU	B	B	74 - 214	71 - 211
2	41	ASN	ASN	GLU	GLU	K	K	65 - 214	62 - 211
1	42	ASN	ASN	SER	SER	B	B	65 - 217	62 - 214
2	42	ASN	ASN	SER	SER	L	L	65 - 217	62 - 214
1	43	SER	SER	PHE	PHE	C	C	2 - 61	1 - 60
2	43	SER	SER	PHE	PHE	D	D	2 - 61	1 - 60
1	44	SER	SER	PHE	PHE	C	C	2 - 61	1 - 60
2	44	SER	SER	PHE	PHE	E	E	2 - 61	1 - 60
1	45	VAL	VAL	VAL	VAL	C	C	3 - 60	2 - 59
2	45	VAL	VAL	VAL	VAL	F	F	3 - 60	2 - 59
1	46	SER	SER	PHE	PHE	C	C	2 - 61	1 - 60
2	46	SER	SER	PHE	PHE	G	G	2 - 61	1 - 60
1	47	SER	SER	PHE	PHE	C	C	2 - 61	1 - 60
2	47	SER	SER	PHE	PHE	H	H	2 - 61	1 - 60
1	48	VAL	VAL	VAL	VAL	C	C	3 - 60	2 - 59
2	48	VAL	VAL	VAL	VAL	I	I	3 - 60	2 - 59
1	49	SER	SER	PHE	PHE	C	C	2 - 61	1 - 60
2	49	SER	SER	PHE	PHE	J	J	2 - 61	1 - 60
1	50	VAL	VAL	VAL	VAL	C	C	3 - 60	2 - 59
2	50	VAL	VAL	VAL	VAL	K	K	3 - 60	2 - 59
1	51	VAL	VAL	VAL	VAL	C	C	3 - 60	2 - 59
2	51	VAL	VAL	VAL	VAL	L	L	3 - 60	2 - 59
1	52	ASN	ASN	HIS	HIS	C	C	65 - 216	62 - 213
2	52	ASN	ASN	HIS	HIS	D	D	65 - 216	62 - 213
1	53	ASN	ASN	HIS	HIS	C	C	65 - 216	62 - 213
2	53	ASN	ASN	HIS	HIS	E	E	65 - 216	62 - 213
1	54	ASN	ASN	HIS	HIS	C	C	65 - 216	62 - 213
2	54	ASN	ASN	HIS	HIS	F	F	65 - 216	62 - 213
1	55	ASN	ASN	SER	SER	C	C	65 - 217	62 - 214
2	55	ASN	ASN	SER	SER	G	G	65 - 217	62 - 214
1	56	ASN	ASN	HIS	HIS	C	C	65 - 216	62 - 213
2	56	ASN	ASN	HIS	HIS	H	H	65 - 216	62 - 213
1	57	ASN	ASN	SER	SER	C	C	65 - 217	62 - 214
2	57	ASN	ASN	SER	SER	I	I	65 - 217	62 - 214
1	58	ASN	ASN	SER	SER	C	C	65 - 217	62 - 214
2	58	ASN	ASN	SER	SER	J	J	65 - 217	62 - 214
1	59	ASN	ASN	ALA	ALA	C	C	74 - 215	71 - 212
2	59	ASN	ASN	ALA	ALA	K	K	65 - 215	62 - 212
1	60	ASN	ASN	HIS	HIS	C	C	65 - 216	62 - 213
2	60	ASN	ASN	HIS	HIS	L	L	65 - 216	62 - 213
1	61	SER	SER	PHE	PHE	D	D	2 - 61	1 - 60
2	61	SER	SER	PHE	PHE	E	E	2 - 61	1 - 60
1	62	VAL	VAL	VAL	VAL	D	D	3 - 60	2 - 59
2	62	VAL	VAL	VAL	VAL	F	F	3 - 60	2 - 59
1	63	SER	SER	PHE	PHE	D	D	2 - 61	1 - 60
2	63	SER	SER	PHE	PHE	G	G	2 - 61	1 - 60
1	64	SER	SER	PHE	PHE	D	D	2 - 61	1 - 60
2	64	SER	SER	PHE	PHE	H	H	2 - 61	1 - 60
1	65	VAL	VAL	VAL	VAL	D	D	3 - 60	2 - 59
2	65	VAL	VAL	VAL	VAL	I	I	3 - 60	2 - 59
1	66	SER	SER	PHE	PHE	D	D	2 - 61	1 - 60
2	66	SER	SER	PHE	PHE	J	J	2 - 61	1 - 60
1	67	VAL	VAL	VAL	VAL	D	D	3 - 60	2 - 59
2	67	VAL	VAL	VAL	VAL	K	K	3 - 60	2 - 59
1	68	VAL	VAL	VAL	VAL	D	D	3 - 60	2 - 59
2	68	VAL	VAL	VAL	VAL	L	L	3 - 60	2 - 59
1	69	ASN	ASN	GLU	GLU	D	D	65 - 218	62 - 215
2	69	ASN	ASN	GLU	GLU	E	E	65 - 218	62 - 215
1	70	ASN	ASN	GLU	GLU	D	D	65 - 218	62 - 215
2	70	ASN	ASN	GLU	GLU	F	F	65 - 218	62 - 215
1	71	ASN	ASN	HIS	HIS	D	D	65 - 216	62 - 213
2	71	ASN	ASN	HIS	HIS	G	G	65 - 216	62 - 213
1	72	ASN	ASN	GLU	GLU	D	D	65 - 218	62 - 215
2	72	ASN	ASN	GLU	GLU	H	H	65 - 218	62 - 215
1	73	ASN	ASN	HIS	HIS	D	D	65 - 216	62 - 213
2	73	ASN	ASN	HIS	HIS	I	I	65 - 216	62 - 213
1	74	ASN	ASN	SER	SER	D	D	65 - 217	62 - 214
2	74	ASN	ASN	SER	SER	J	J	65 - 217	62 - 214
1	75	ASN	ASN	ALA	ALA	D	D	74 - 215	71 - 212
2	75	ASN	ASN	ALA	ALA	K	K	65 - 215	62 - 212
1	76	ASN	ASN	GLU	GLU	D	D	65 - 218	62 - 215
2	76	ASN	ASN	GLU	GLU	L	L	65 - 218	62 - 215
1	77	VAL	VAL	VAL	VAL	E	E	3 - 60	2 - 59
2	77	VAL	VAL	VAL	VAL	F	F	3 - 60	2 - 59
1	78	SER	SER	PHE	PHE	E	E	2 - 61	1 - 60
2	78	SER	SER	PHE	PHE	G	G	2 - 61	1 - 60
1	79	SER	SER	PHE	PHE	E	E	2 - 61	1 - 60
2	79	SER	SER	PHE	PHE	H	H	2 - 61	1 - 60
1	80	VAL	VAL	VAL	VAL	E	E	3 - 60	2 - 59
2	80	VAL	VAL	VAL	VAL	I	I	3 - 60	2 - 59
1	81	SER	SER	PHE	PHE	E	E	2 - 61	1 - 60
2	81	SER	SER	PHE	PHE	J	J	2 - 61	1 - 60
1	82	VAL	VAL	VAL	VAL	E	E	3 - 60	2 - 59
2	82	VAL	VAL	VAL	VAL	K	K	3 - 60	2 - 59
1	83	VAL	VAL	VAL	VAL	E	E	3 - 60	2 - 59
2	83	VAL	VAL	VAL	VAL	L	L	3 - 60	2 - 59
1	84	ASN	ASN	GLU	GLU	E	E	65 - 218	62 - 215
2	84	ASN	ASN	GLU	GLU	F	F	65 - 218	62 - 215
1	85	ASN	ASN	HIS	HIS	E	E	65 - 216	62 - 213
2	85	ASN	ASN	HIS	HIS	G	G	65 - 216	62 - 213
1	86	ASN	ASN	GLU	GLU	E	E	65 - 218	62 - 215
2	86	ASN	ASN	GLU	GLU	H	H	65 - 218	62 - 215
1	87	ASN	ASN	HIS	HIS	E	E	65 - 216	62 - 213
2	87	ASN	ASN	HIS	HIS	I	I	65 - 216	62 - 213
1	88	ASN	ASN	SER	SER	E	E	65 - 217	62 - 214
2	88	ASN	ASN	SER	SER	J	J	65 - 217	62 - 214
1	89	ASN	ASN	ALA	ALA	E	E	74 - 215	71 - 212
2	89	ASN	ASN	ALA	ALA	K	K	65 - 215	62 - 212
1	90	ASN	ASN	GLU	GLU	E	E	65 - 218	62 - 215
2	90	ASN	ASN	GLU	GLU	L	L	65 - 218	62 - 215
1	91	VAL	VAL	VAL	VAL	F	F	3 - 60	2 - 59
2	91	VAL	VAL	VAL	VAL	G	G	3 - 60	2 - 59
1	92	VAL	VAL	VAL	VAL	F	F	3 - 60	2 - 59
2	92	VAL	VAL	VAL	VAL	H	H	3 - 60	2 - 59
1	93	VAL	VAL	PHE	PHE	F	F	3 - 61	2 - 60
2	93	VAL	VAL	PHE	PHE	I	I	3 - 61	2 - 60
1	94	VAL	VAL	VAL	VAL	F	F	3 - 60	2 - 59
2	94	VAL	VAL	VAL	VAL	J	J	3 - 60	2 - 59
1	95	VAL	VAL	PHE	PHE	F	F	3 - 61	2 - 60
2	95	VAL	VAL	PHE	PHE	K	K	3 - 61	2 - 60
1	96	VAL	VAL	PHE	PHE	F	F	3 - 61	2 - 60
2	96	VAL	VAL	PHE	PHE	L	L	3 - 61	2 - 60
1	97	ASN	ASN	HIS	HIS	F	F	65 - 216	62 - 213
2	97	ASN	ASN	HIS	HIS	G	G	65 - 216	62 - 213
1	98	ASN	ASN	GLU	GLU	F	F	65 - 218	62 - 215
2	98	ASN	ASN	GLU	GLU	H	H	65 - 218	62 - 215
1	99	ASN	ASN	HIS	HIS	F	F	65 - 216	62 - 213
2	99	ASN	ASN	HIS	HIS	I	I	65 - 216	62 - 213
1	100	ASN	ASN	SER	SER	F	F	65 - 217	62 - 214
2	100	ASN	ASN	SER	SER	J	J	65 - 217	62 - 214
1	101	ASN	ASN	ALA	ALA	F	F	74 - 215	71 - 212
2	101	ASN	ASN	ALA	ALA	K	K	65 - 215	62 - 212
1	102	ASN	ASN	GLU	GLU	F	F	65 - 218	62 - 215
2	102	ASN	ASN	GLU	GLU	L	L	65 - 218	62 - 215
1	103	SER	SER	PHE	PHE	G	G	2 - 61	1 - 60
2	103	SER	SER	PHE	PHE	H	H	2 - 61	1 - 60
1	104	VAL	VAL	VAL	VAL	G	G	3 - 60	2 - 59
2	104	VAL	VAL	VAL	VAL	I	I	3 - 60	2 - 59
1	105	SER	SER	PHE	PHE	G	G	2 - 61	1 - 60
2	105	SER	SER	PHE	PHE	J	J	2 - 61	1 - 60
1	106	VAL	VAL	VAL	VAL	G	G	3 - 60	2 - 59
2	106	VAL	VAL	VAL	VAL	K	K	3 - 60	2 - 59
1	107	VAL	VAL	VAL	VAL	G	G	3 - 60	2 - 59
2	107	VAL	VAL	VAL	VAL	L	L	3 - 60	2 - 59
1	108	ASN	ASN	HIS	HIS	G	G	65 - 216	62 - 213
2	108	ASN	ASN	HIS	HIS	H	H	65 - 216	62 - 213
1	109	ASN	ASN	SER	SER	G	G	65 - 217	62 - 214
2	109	ASN	ASN	SER	SER	I	I	65 - 217	62 - 214
1	110	ASN	ASN	SER	SER	G	G	65 - 217	62 - 214
2	110	ASN	ASN	SER	SER	J	J	65 - 217	62 - 214
1	111	ASN	ASN	ALA	ALA	G	G	74 - 215	71 - 212
2	111	ASN	ASN	ALA	ALA	K	K	65 - 215	62 - 212
1	112	ASN	ASN	HIS	HIS	G	G	65 - 216	62 - 213
2	112	ASN	ASN	HIS	HIS	L	L	65 - 216	62 - 213
1	113	VAL	VAL	VAL	VAL	H	H	3 - 60	2 - 59
2	113	VAL	VAL	VAL	VAL	I	I	3 - 60	2 - 59
1	114	SER	SER	PHE	PHE	H	H	2 - 61	1 - 60
2	114	SER	SER	PHE	PHE	J	J	2 - 61	1 - 60
1	115	VAL	VAL	VAL	VAL	H	H	3 - 60	2 - 59
2	115	VAL	VAL	VAL	VAL	K	K	3 - 60	2 - 59
1	116	VAL	VAL	VAL	VAL	H	H	3 - 60	2 - 59
2	116	VAL	VAL	VAL	VAL	L	L	3 - 60	2 - 59
1	117	ASN	ASN	HIS	HIS	H	H	65 - 216	62 - 213
2	117	ASN	ASN	HIS	HIS	I	I	65 - 216	62 - 213
1	118	ASN	ASN	SER	SER	H	H	65 - 217	62 - 214
2	118	ASN	ASN	SER	SER	J	J	65 - 217	62 - 214
1	119	ASN	ASN	ALA	ALA	H	H	74 - 215	71 - 212
2	119	ASN	ASN	ALA	ALA	K	K	65 - 215	62 - 212
1	120	ASN	ASN	GLU	GLU	H	H	65 - 218	62 - 215
2	120	ASN	ASN	GLU	GLU	L	L	65 - 218	62 - 215
1	121	VAL	VAL	VAL	VAL	I	I	3 - 60	2 - 59
2	121	VAL	VAL	VAL	VAL	J	J	3 - 60	2 - 59
1	122	VAL	VAL	PHE	PHE	I	I	3 - 61	2 - 60
2	122	VAL	VAL	PHE	PHE	K	K	3 - 61	2 - 60
1	123	VAL	VAL	PHE	PHE	I	I	3 - 61	2 - 60
2	123	VAL	VAL	PHE	PHE	L	L	3 - 61	2 - 60
1	124	ASN	ASN	SER	SER	I	I	65 - 217	62 - 214
2	124	ASN	ASN	SER	SER	J	J	65 - 217	62 - 214
1	125	ASN	ASN	ALA	ALA	I	I	74 - 215	71 - 212
2	125	ASN	ASN	ALA	ALA	K	K	65 - 215	62 - 212
1	126	ASN	ASN	HIS	HIS	I	I	65 - 216	62 - 213
2	126	ASN	ASN	HIS	HIS	L	L	65 - 216	62 - 213
1	127	VAL	VAL	VAL	VAL	J	J	3 - 60	2 - 59
2	127	VAL	VAL	VAL	VAL	K	K	3 - 60	2 - 59
1	128	VAL	VAL	VAL	VAL	J	J	3 - 60	2 - 59
2	128	VAL	VAL	VAL	VAL	L	L	3 - 60	2 - 59
1	129	ASN	ASN	GLU	GLU	J	J	74 - 214	71 - 211
2	129	ASN	ASN	GLU	GLU	K	K	65 - 214	62 - 211
1	130	ASN	ASN	SER	SER	J	J	65 - 217	62 - 214
2	130	ASN	ASN	SER	SER	L	L	65 - 217	62 - 214
1	131	VAL	VAL	PHE	PHE	K	K	3 - 61	2 - 60
2	131	VAL	VAL	PHE	PHE	L	L	3 - 61	2 - 60
1	132	ASN	ASN	ALA	ALA	K	K	65 - 215	62 - 212
2	132	ASN	ASN	ALA	ALA	L	L	74 - 215	71 - 212

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132

Components

#1: Protein

A B C D E F G H I J K L
Fluorescent protein Dronpa / Fluorescence

Details:

Mass: 24654.785 Da / Num. of mol.: 12 / Fragment: UNP residues 2-218
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Echinophyllia sp. SC22 (invertebrata) / Gene: Dronpa / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q5TLG6

#2: Chemical

A-301 A-302 B-301 B-302 C-301 C-302 D-301 D-302 E-301 E-302 F-301 F-302 G-301 G-302 H-301 H-302 I-301 I-302 J-301 J-302 ...
ChemComp-CU / COPPER (II) ION / Copper

Details:

Mass: 63.546 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: Cu

#3: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 61 / 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: 2.33 ų/Da / Density % sol: 47.15 %
• Crystal grow: Temperature: 295.5 K / Method: vapor diffusion, hanging drop / pH: 8.5 / Details: PEG 4000, Tris-HCl, MgCl2

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: PAL/PLS / Beamline: 7A (6B, 6C1) / Wavelength: 1 Å
• Detector: Type: ADSC QUANTUM 210 / Detector: CCD / Date: Dec 24, 2013
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1 Å / Relative weight: 1
• Reflection: Resolution: 2.84→30 Å / Num. obs: 58449 / % possible obs: 93.6 % / Redundancy: 2.9 % / Net I/σ(I): 19.27

Phasing

• Phasing: Method: molecular replacement

Processing

Software

Name	Version	Classification
HKL-2000		data collection
HKL-2000		data scaling
MOLREP		phasing
REFMAC	5.7.0032	refinement
PDB_EXTRACT	3.2	data extraction
HKL-2000		data reduction

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 2GX2

2gx2

Resolution: 2.84→29.94 Å / Cor.coef. F_o:F_c: 0.914 / Cor.coef. F_o:F_c free: 0.889 / SU B: 16.5 / SU ML: 0.321 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.44
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2451	2936	5 %	RANDOM
Rwork	0.2141	-	-	-
obs	0.2157	55512	93.19 %	-

• Solvent computation: Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso max: 165.06 Ų / B_iso mean: 56.616 Ų / B_iso min: 10.41 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.14 Å2	-0.1 Å2	-2.02 Å2
2-	-	-1.11 Å2	0.7 Å2
3-	-	-	0.88 Å2

Refinement step

Cycle: final / Resolution: 2.84→29.94 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20315	0	24	61	20400
Biso mean	-	-	90.78	34.73	-
Num. residues	-	-	-	-	2517

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.019	20871
X-RAY DIFFRACTION	r_bond_other_d	0.008	0.02	19231
X-RAY DIFFRACTION	r_angle_refined_deg	1.713	1.96	28120
X-RAY DIFFRACTION	r_angle_other_deg	1.607	3	44459
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.377	5	2475
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	31.123	24.49	1029
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.907	15	3506
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	12.063	15	84
X-RAY DIFFRACTION	r_chiral_restr	0.084	0.2	2851
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.021	23541
X-RAY DIFFRACTION	r_gen_planes_other	0.006	0.02	4901
X-RAY DIFFRACTION	r_mcbond_it	4.015	5.354	10026
X-RAY DIFFRACTION	r_mcbond_other	4.014	5.354	10025
X-RAY DIFFRACTION	r_mcangle_it	6.377	8.028	12435

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	3090	0.13
1	2	B	3090	0.13
2	1	A	2990	0.09
2	2	C	2990	0.09
3	1	A	2986	0.09
3	2	D	2986	0.09
4	1	A	2967	0.1
4	2	E	2967	0.1
5	1	A	3059	0.11
5	2	F	3059	0.11
6	1	A	2944	0.11
6	2	G	2944	0.11
7	1	A	2983	0.11
7	2	H	2983	0.11
8	1	A	3111	0.11
8	2	I	3111	0.11
9	1	A	2965	0.11
9	2	J	2965	0.11
10	1	A	3071	0.12
10	2	K	3071	0.12
11	1	A	3083	0.12
11	2	L	3083	0.12
12	1	A	6531	0.1
12	2	B	6531	0.1
13	1	A	6538	0.1
13	2	C	6538	0.1
14	1	A	6584	0.09
14	2	D	6584	0.09
15	1	A	6599	0.09
15	2	E	6599	0.09
16	1	A	6589	0.09
16	2	F	6589	0.09
17	1	A	6571	0.1
17	2	G	6571	0.1
18	1	A	6530	0.1
18	2	H	6530	0.1
19	1	A	6525	0.09
19	2	I	6525	0.09
20	1	A	6598	0.09
20	2	J	6598	0.09
21	1	A	6509	0.11
21	2	K	6509	0.11
22	1	A	6562	0.09
22	2	L	6562	0.09
23	1	B	2949	0.13
23	2	C	2949	0.13
24	1	B	2958	0.13
24	2	D	2958	0.13
25	1	B	2972	0.12
25	2	E	2972	0.12
26	1	B	3088	0.13
26	2	F	3088	0.13
27	1	B	2955	0.13
27	2	G	2955	0.13
28	1	B	2934	0.11
28	2	H	2934	0.11
29	1	B	3080	0.13
29	2	I	3080	0.13
30	1	B	2916	0.12
30	2	J	2916	0.12
31	1	B	3090	0.13
31	2	K	3090	0.13
32	1	B	3036	0.13
32	2	L	3036	0.13
33	1	B	8075	0.08
33	2	C	8075	0.08
34	1	B	8145	0.08
34	2	D	8145	0.08
35	1	B	8278	0.07
35	2	E	8278	0.07
36	1	B	8202	0.08
36	2	F	8202	0.08
37	1	B	8204	0.07
37	2	G	8204	0.07
38	1	B	8164	0.08
38	2	H	8164	0.08
39	1	B	8137	0.09
39	2	I	8137	0.09
40	1	B	8174	0.08
40	2	J	8174	0.08
41	1	B	6173	0.11
41	2	K	6173	0.11
42	1	B	8098	0.09
42	2	L	8098	0.09
43	1	C	3232	0.09
43	2	D	3232	0.09
44	1	C	3207	0.1
44	2	E	3207	0.1
45	1	C	3030	0.1
45	2	F	3030	0.1
46	1	C	3182	0.12
46	2	G	3182	0.12
47	1	C	3182	0.1
47	2	H	3182	0.1
48	1	C	3040	0.1
48	2	I	3040	0.1
49	1	C	3161	0.1
49	2	J	3161	0.1
50	1	C	3016	0.11
50	2	K	3016	0.11
51	1	C	2998	0.11
51	2	L	2998	0.11
52	1	C	8327	0.08
52	2	D	8327	0.08
53	1	C	8433	0.08
53	2	E	8433	0.08
54	1	C	8347	0.09
54	2	F	8347	0.09
55	1	C	8478	0.08
55	2	G	8478	0.08
56	1	C	8440	0.08
56	2	H	8440	0.08
57	1	C	8276	0.09
57	2	I	8276	0.09
58	1	C	8116	0.08
58	2	J	8116	0.08
59	1	C	6272	0.1
59	2	K	6272	0.1
60	1	C	8225	0.1
60	2	L	8225	0.1
61	1	D	3235	0.1
61	2	E	3235	0.1
62	1	D	3027	0.1
62	2	F	3027	0.1
63	1	D	3215	0.1
63	2	G	3215	0.1
64	1	D	3196	0.11
64	2	H	3196	0.11
65	1	D	3046	0.1
65	2	I	3046	0.1
66	1	D	3151	0.1
66	2	J	3151	0.1
67	1	D	3028	0.11
67	2	K	3028	0.11
68	1	D	3009	0.11
68	2	L	3009	0.11
69	1	D	8652	0.07
69	2	E	8652	0.07
70	1	D	8404	0.1
70	2	F	8404	0.1
71	1	D	8449	0.08
71	2	G	8449	0.08
72	1	D	8587	0.08
72	2	H	8587	0.08
73	1	D	8456	0.07
73	2	I	8456	0.07
74	1	D	8042	0.09
74	2	J	8042	0.09
75	1	D	6212	0.11
75	2	K	6212	0.11
76	1	D	8389	0.09
76	2	L	8389	0.09
77	1	E	3042	0.09
77	2	F	3042	0.09
78	1	E	3181	0.12
78	2	G	3181	0.12
79	1	E	3187	0.1
79	2	H	3187	0.1
80	1	E	3034	0.1
80	2	I	3034	0.1
81	1	E	3147	0.11
81	2	J	3147	0.11
82	1	E	3036	0.11
82	2	K	3036	0.11
83	1	E	2972	0.11
83	2	L	2972	0.11
84	1	E	8556	0.08
84	2	F	8556	0.08
85	1	E	8580	0.07
85	2	G	8580	0.07
86	1	E	8646	0.07
86	2	H	8646	0.07
87	1	E	8475	0.08
87	2	I	8475	0.08
88	1	E	8166	0.08
88	2	J	8166	0.08
89	1	E	6288	0.09
89	2	K	6288	0.09
90	1	E	8465	0.09
90	2	L	8465	0.09
91	1	F	3042	0.09
91	2	G	3042	0.09
92	1	F	3002	0.1
92	2	H	3002	0.1
93	1	F	3141	0.11
93	2	I	3141	0.11
94	1	F	3000	0.1
94	2	J	3000	0.1
95	1	F	3147	0.12
95	2	K	3147	0.12
96	1	F	3099	0.12
96	2	L	3099	0.12
97	1	F	8447	0.09
97	2	G	8447	0.09
98	1	F	8457	0.09
98	2	H	8457	0.09
99	1	F	8283	0.09
99	2	I	8283	0.09
100	1	F	8169	0.08
100	2	J	8169	0.08
101	1	F	6271	0.1
101	2	K	6271	0.1
102	1	F	8393	0.1
102	2	L	8393	0.1
103	1	G	3183	0.11
103	2	H	3183	0.11
104	1	G	3026	0.1
104	2	I	3026	0.1
105	1	G	3193	0.1
105	2	J	3193	0.1
106	1	G	3038	0.11
106	2	K	3038	0.11
107	1	G	3005	0.11
107	2	L	3005	0.11
108	1	G	8531	0.07
108	2	H	8531	0.07
109	1	G	8418	0.08
109	2	I	8418	0.08
110	1	G	8184	0.08
110	2	J	8184	0.08
111	1	G	6264	0.1
111	2	K	6264	0.1
112	1	G	8332	0.09
112	2	L	8332	0.09
113	1	H	3014	0.09
113	2	I	3014	0.09
114	1	H	3196	0.11
114	2	J	3196	0.11
115	1	H	3004	0.1
115	2	K	3004	0.1
116	1	H	3030	0.1
116	2	L	3030	0.1
117	1	H	8398	0.08
117	2	I	8398	0.08
118	1	H	8180	0.08
118	2	J	8180	0.08
119	1	H	6319	0.1
119	2	K	6319	0.1
120	1	H	8375	0.1
120	2	L	8375	0.1
121	1	I	3014	0.09
121	2	J	3014	0.09
122	1	I	3193	0.1
122	2	K	3193	0.1
123	1	I	3165	0.09
123	2	L	3165	0.09
124	1	I	8098	0.08
124	2	J	8098	0.08
125	1	I	6165	0.11
125	2	K	6165	0.11
126	1	I	8392	0.08
126	2	L	8392	0.08
127	1	J	3004	0.11
127	2	K	3004	0.11
128	1	J	3031	0.09
128	2	L	3031	0.09
129	1	J	6312	0.09
129	2	K	6312	0.09
130	1	J	8136	0.08
130	2	L	8136	0.08
131	1	K	3113	0.11
131	2	L	3113	0.11
132	1	K	6267	0.1
132	2	L	6267	0.1

LS refinement shell

Resolution: 2.844→2.917 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.365	186	-
Rwork	0.309	3500	-
all	-	3686	-
obs	-	-	79.22 %