PDB-2vav: Crystal structure of deacetylcephalosporin C acetyltransferase (D...

Basic information

• Entry: Database: PDB / ID: 2vav
• Title: Crystal structure of deacetylcephalosporin C acetyltransferase (DAC-Soak)
• Components: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE
• Keywords: TRANSFERASE / ACETYL TRANSFERASE / A/B- HYDROLASE FOLD / ACYLTRANSFERASE / ACETYL COENZYME A / ANTIBIOTIC BIOSYNTHESIS / CEPHALOSPORIN BIOSYNTHESIS

Function / homology

Function:

deacetylcephalosporin-C acetyltransferase / deacetylcephalosporin-C acetyltransferase activity / homoserine metabolic process / homoserine O-acetyltransferase activity / methionine biosynthetic process / antibiotic biosynthetic process

Domain/homology:

Homoserine/serine acetyltransferase MetX-like / alpha/beta hydrolase fold / Alpha/beta hydrolase fold-1 / Alpha/Beta hydrolase fold, catalytic domain / Alpha/Beta hydrolase fold / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta

Component:

ACETATE ION / Chem-CSC / Acetyl-CoA--deacetylcephalosporin C acetyltransferase

• Biological species: ACREMONIUM CHRYSOGENUM (fungus)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / OTHER / Resolution: 2.5 Å
• Authors: Lejon, S. / Ellis, J. / Valegard, K.
• Citation: Journal: J. Mol. Biol. / Year: 2008; Title: The last step in cephalosporin C formation revealed: crystal structures of deacetylcephalosporin C acetyltransferase from Acremonium chrysogenum in complexes with reaction intermediates.; Authors: Lejon, S. / Ellis, J. / Valegard, K.

History

Deposition	Sep 4, 2007	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 23, 2008	Provider: repository / Type: Initial release
Revision 1.1	May 8, 2011	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Version format compliance
Revision 2.0	Dec 12, 2018	Group: Advisory / Atomic model / Data collection / Database references / Derived calculations Category: atom_site / citation / pdbx_unobs_or_zero_occ_atoms / pdbx_validate_close_contact / struct_conn Item: _atom_site.label_alt_id / _citation.journal_abbrev / _citation.journal_id_ISSN / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.title / _pdbx_validate_close_contact.label_alt_id_2
Revision 2.1	Nov 6, 2024	Group: Data collection / Database references / Derived calculations / Other / Refinement description / Structure summary Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_entry_details / pdbx_modification_feature / struct_conn / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_conn.pdbx_leaving_atom_flag / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Assembly

Deposited unit

A: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

B: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

C: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

D: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

E: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

F: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

G: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

H: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

I: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

J: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

K: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

L: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

hetero molecules

Summary:

• 597 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	596,999	39
Polymers	591,116	12
Non-polymers	5,883	27
Water	8,989	499

1

A: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

I: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

hetero molecules

Summary:

• defined by author&software
• 99.6 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	99,647	9
Polymers	98,519	2
Non-polymers	1,128	7
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	4770 Å2
ΔGint	-36.1 kcal/mol
Surface area	31430 Å2
Method	PISA

2

B: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

E: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

hetero molecules

Summary:

• defined by author&software
• 99.6 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	99,588	8
Polymers	98,519	2
Non-polymers	1,069	6
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	5210 Å2
ΔGint	-27.2 kcal/mol
Surface area	31400 Å2
Method	PISA

3

D: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

K: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

hetero molecules

Summary:

• defined by author&software
• 99.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	99,411	5
Polymers	98,519	2
Non-polymers	892	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	4480 Å2
ΔGint	-22.5 kcal/mol
Surface area	30590 Å2
Method	PISA

4

F: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

H: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

hetero molecules

Summary:

• defined by author&software
• 99.5 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	99,470	6
Polymers	98,519	2
Non-polymers	951	4
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3640 Å2
ΔGint	-31.7 kcal/mol
Surface area	30520 Å2
Method	PISA

5

G: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

L: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

hetero molecules

Summary:

• defined by author&software
• 99.5 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	99,470	6
Polymers	98,519	2
Non-polymers	951	4
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	4110 Å2
ΔGint	-22.4 kcal/mol
Surface area	30250 Å2
Method	PISA

6

C: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

J: ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

hetero molecules

Summary:

• defined by author&software
• 99.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	99,411	5
Polymers	98,519	2
Non-polymers	892	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	4380 Å2
ΔGint	-19.6 kcal/mol
Surface area	30960 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	122.065, 108.865, 195.792
Angle α, β, γ (deg.)	90.00, 90.03, 90.00
Int Tables number	4
Space group name H-M	P1211

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	1	C
4	1	D
5	1	E
6	1	F
7	1	G
8	1	H
9	1	I
10	1	J
11	1	K
12	1	L
1	2	A
2	2	B
3	2	C
4	2	D
5	2	E
6	2	F
7	2	G
8	2	H
9	2	I
10	2	J
11	2	K
12	2	L
1	3	A
2	3	B
3	3	C
4	3	D
5	3	E
6	3	F
7	3	G
8	3	H
9	3	I
10	3	J
11	3	K
12	3	L
1	4	A
2	4	B
3	4	C
4	4	D
5	4	E
6	4	F
7	4	G
8	4	H
9	4	I
10	4	J
11	4	K
12	4	L
1	5	A
2	5	B
3	5	C
4	5	D
5	5	E
6	5	F
7	5	G
8	5	H
9	5	I
10	5	J
11	5	K
12	5	L
1	6	A
2	6	B
3	6	C
4	6	D
5	6	E
6	6	F
7	6	G
8	6	H
9	6	I
10	6	J
11	6	K
12	6	L
1	7	A
2	7	B
3	7	C
4	7	D
5	7	E
6	7	F
7	7	G
8	7	H
9	7	I
10	7	J
11	7	K
12	7	L
1	8	A
2	8	B
3	8	C
4	8	D
5	8	E
6	8	F
7	8	G
8	8	H
9	8	I
10	8	J
11	8	K
12	8	L
1	9	A
2	9	B
3	9	C
4	9	D
5	9	E
6	9	F
7	9	G
8	9	H
9	9	I
10	9	J
11	9	K
12	9	L
1	10	A
2	10	B
3	10	C
4	10	D
5	10	E
6	10	F
7	10	G
8	10	H
9	10	I
10	10	J
11	10	K
12	10	L
1	11	A
2	11	B
3	11	C
4	11	D
5	11	E
6	11	F
7	11	G
8	11	H
9	11	I
10	11	J
11	11	K
12	11	L
1	12	A
2	12	B
3	12	C
4	12	D
5	12	E
6	12	F
7	12	G
8	12	H
9	12	I
10	12	J
11	12	K
12	12	L
1	13	A
2	13	B
3	13	C
4	13	D
5	13	E
6	13	F
7	13	G
8	13	H
9	13	I
10	13	J
11	13	K
12	13	L
1	14	A
2	14	B
3	14	C
4	14	D
5	14	E
6	14	F
7	14	G
8	14	H
9	14	I
10	14	J
11	14	K
12	14	L
1	15	A
2	15	B
3	15	C
4	15	D
5	15	E
6	15	F
7	15	G
8	15	H
9	15	I
10	15	J
11	15	K
12	15	L
1	16	A
2	16	B
3	16	C
4	16	D
5	16	E
6	16	F
7	16	G
8	16	H
9	16	I
10	16	J
11	16	K
12	16	L

NCS domain segments:

Component-ID: 1 / Refine code: 1

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	ASN	ASN	LEU	LEU	A	A	7 - 32	66 - 91
2	1	ASN	ASN	LEU	LEU	B	B	7 - 32	66 - 91
3	1	ASN	ASN	LEU	LEU	C	C	7 - 32	66 - 91
4	1	ASN	ASN	LEU	LEU	D	D	7 - 32	66 - 91
5	1	ASN	ASN	LEU	LEU	E	E	7 - 32	66 - 91
6	1	ASN	ASN	LEU	LEU	F	F	7 - 32	66 - 91
7	1	ASN	ASN	LEU	LEU	G	G	7 - 32	66 - 91
8	1	ASN	ASN	LEU	LEU	H	H	7 - 32	66 - 91
9	1	ASN	ASN	LEU	LEU	I	I	7 - 32	66 - 91
10	1	ASN	ASN	LEU	LEU	J	J	7 - 32	66 - 91
11	1	ASN	ASN	LEU	LEU	K	K	7 - 32	66 - 91
12	1	ASN	ASN	LEU	LEU	L	L	7 - 32	66 - 91
1	2	ASP	ASP	SER	SER	A	A	34 - 48	93 - 107
2	2	ASP	ASP	SER	SER	B	B	34 - 48	93 - 107
3	2	ASP	ASP	SER	SER	C	C	34 - 48	93 - 107
4	2	ASP	ASP	SER	SER	D	D	34 - 48	93 - 107
5	2	ASP	ASP	SER	SER	E	E	34 - 48	93 - 107
6	2	ASP	ASP	SER	SER	F	F	34 - 48	93 - 107
7	2	ASP	ASP	SER	SER	G	G	34 - 48	93 - 107
8	2	ASP	ASP	SER	SER	H	H	34 - 48	93 - 107
9	2	ASP	ASP	SER	SER	I	I	34 - 48	93 - 107
10	2	ASP	ASP	SER	SER	J	J	34 - 48	93 - 107
11	2	ASP	ASP	SER	SER	K	K	34 - 48	93 - 107
12	2	ASP	ASP	SER	SER	L	L	34 - 48	93 - 107
1	3	ASP	ASP	PRO	PRO	A	A	50 - 119	109 - 178
2	3	ASP	ASP	PRO	PRO	B	B	50 - 119	109 - 178
3	3	ASP	ASP	PRO	PRO	C	C	50 - 119	109 - 178
4	3	ASP	ASP	PRO	PRO	D	D	50 - 119	109 - 178
5	3	ASP	ASP	PRO	PRO	E	E	50 - 119	109 - 178
6	3	ASP	ASP	PRO	PRO	F	F	50 - 119	109 - 178
7	3	ASP	ASP	PRO	PRO	G	G	50 - 119	109 - 178
8	3	ASP	ASP	PRO	PRO	H	H	50 - 119	109 - 178
9	3	ASP	ASP	PRO	PRO	I	I	50 - 119	109 - 178
10	3	ASP	ASP	PRO	PRO	J	J	50 - 119	109 - 178
11	3	ASP	ASP	PRO	PRO	K	K	50 - 119	109 - 178
12	3	ASP	ASP	PRO	PRO	L	L	50 - 119	109 - 178
1	4	THR	THR	VAL	VAL	A	A	121 - 127	180 - 186
2	4	THR	THR	VAL	VAL	B	B	121 - 127	180 - 186
3	4	THR	THR	VAL	VAL	C	C	121 - 127	180 - 186
4	4	THR	THR	VAL	VAL	D	D	121 - 127	180 - 186
5	4	THR	THR	VAL	VAL	E	E	121 - 127	180 - 186
6	4	THR	THR	VAL	VAL	F	F	121 - 127	180 - 186
7	4	THR	THR	VAL	VAL	G	G	121 - 127	180 - 186
8	4	THR	THR	VAL	VAL	H	H	121 - 127	180 - 186
9	4	THR	THR	VAL	VAL	I	I	121 - 127	180 - 186
10	4	THR	THR	VAL	VAL	J	J	121 - 127	180 - 186
11	4	THR	THR	VAL	VAL	K	K	121 - 127	180 - 186
12	4	THR	THR	VAL	VAL	L	L	121 - 127	180 - 186
1	5	ILE	ILE	HIS	HIS	A	A	129 - 130	188 - 189
2	5	ILE	ILE	HIS	HIS	B	B	129 - 130	188 - 189
3	5	ILE	ILE	HIS	HIS	C	C	129 - 130	188 - 189
4	5	ILE	ILE	HIS	HIS	D	D	129 - 130	188 - 189
5	5	ILE	ILE	HIS	HIS	E	E	129 - 130	188 - 189
6	5	ILE	ILE	HIS	HIS	F	F	129 - 130	188 - 189
7	5	ILE	ILE	HIS	HIS	G	G	129 - 130	188 - 189
8	5	ILE	ILE	HIS	HIS	H	H	129 - 130	188 - 189
9	5	ILE	ILE	HIS	HIS	I	I	129 - 130	188 - 189
10	5	ILE	ILE	HIS	HIS	J	J	129 - 130	188 - 189
11	5	ILE	ILE	HIS	HIS	K	K	129 - 130	188 - 189
12	5	ILE	ILE	HIS	HIS	L	L	129 - 130	188 - 189
1	6	GLN	GLN	VAL	VAL	A	A	132 - 139	191 - 198
2	6	GLN	GLN	VAL	VAL	B	B	132 - 139	191 - 198
3	6	GLN	GLN	VAL	VAL	C	C	132 - 139	191 - 198
4	6	GLN	GLN	VAL	VAL	D	D	132 - 139	191 - 198
5	6	GLN	GLN	VAL	VAL	E	E	132 - 139	191 - 198
6	6	GLN	GLN	VAL	VAL	F	F	132 - 139	191 - 198
7	6	GLN	GLN	VAL	VAL	G	G	132 - 139	191 - 198
8	6	GLN	GLN	VAL	VAL	H	H	132 - 139	191 - 198
9	6	GLN	GLN	VAL	VAL	I	I	132 - 139	191 - 198
10	6	GLN	GLN	VAL	VAL	J	J	132 - 139	191 - 198
11	6	GLN	GLN	VAL	VAL	K	K	132 - 139	191 - 198
12	6	GLN	GLN	VAL	VAL	L	L	132 - 139	191 - 198
1	7	GLN	GLN	ALA	ALA	A	A	141 - 144	200 - 203
2	7	GLN	GLN	ALA	ALA	B	B	141 - 144	200 - 203
3	7	GLN	GLN	ALA	ALA	C	C	141 - 144	200 - 203
4	7	GLN	GLN	ALA	ALA	D	D	141 - 144	200 - 203
5	7	GLN	GLN	ALA	ALA	E	E	141 - 144	200 - 203
6	7	GLN	GLN	ALA	ALA	F	F	141 - 144	200 - 203
7	7	GLN	GLN	ALA	ALA	G	G	141 - 144	200 - 203
8	7	GLN	GLN	ALA	ALA	H	H	141 - 144	200 - 203
9	7	GLN	GLN	ALA	ALA	I	I	141 - 144	200 - 203
10	7	GLN	GLN	ALA	ALA	J	J	141 - 144	200 - 203
11	7	GLN	GLN	ALA	ALA	K	K	141 - 144	200 - 203
12	7	GLN	GLN	ALA	ALA	L	L	141 - 144	200 - 203
1	8	VAL	VAL	GLN	GLN	A	A	146 - 189	205 - 248
2	8	VAL	VAL	GLN	GLN	B	B	146 - 189	205 - 248
3	8	VAL	VAL	GLN	GLN	C	C	146 - 189	205 - 248
4	8	VAL	VAL	GLN	GLN	D	D	146 - 189	205 - 248
5	8	VAL	VAL	GLN	GLN	E	E	146 - 189	205 - 248
6	8	VAL	VAL	GLN	GLN	F	F	146 - 189	205 - 248
7	8	VAL	VAL	GLN	GLN	G	G	146 - 189	205 - 248
8	8	VAL	VAL	GLN	GLN	H	H	146 - 189	205 - 248
9	8	VAL	VAL	GLN	GLN	I	I	146 - 189	205 - 248
10	8	VAL	VAL	GLN	GLN	J	J	146 - 189	205 - 248
11	8	VAL	VAL	GLN	GLN	K	K	146 - 189	205 - 248
12	8	VAL	VAL	GLN	GLN	L	L	146 - 189	205 - 248
1	9	GLN	GLN	TYR	TYR	A	A	191 - 199	250 - 258
2	9	GLN	GLN	TYR	TYR	B	B	191 - 199	250 - 258
3	9	GLN	GLN	TYR	TYR	C	C	191 - 199	250 - 258
4	9	GLN	GLN	TYR	TYR	D	D	191 - 199	250 - 258
5	9	GLN	GLN	TYR	TYR	E	E	191 - 199	250 - 258
6	9	GLN	GLN	TYR	TYR	F	F	191 - 199	250 - 258
7	9	GLN	GLN	TYR	TYR	G	G	191 - 199	250 - 258
8	9	GLN	GLN	TYR	TYR	H	H	191 - 199	250 - 258
9	9	GLN	GLN	TYR	TYR	I	I	191 - 199	250 - 258
10	9	GLN	GLN	TYR	TYR	J	J	191 - 199	250 - 258
11	9	GLN	GLN	TYR	TYR	K	K	191 - 199	250 - 258
12	9	GLN	GLN	TYR	TYR	L	L	191 - 199	250 - 258
1	10	GLY	GLY	ALA	ALA	A	A	202 - 217	261 - 276
2	10	GLY	GLY	ALA	ALA	B	B	202 - 217	261 - 276
3	10	GLY	GLY	ALA	ALA	C	C	202 - 217	261 - 276
4	10	GLY	GLY	ALA	ALA	D	D	202 - 217	261 - 276
5	10	GLY	GLY	ALA	ALA	E	E	202 - 217	261 - 276
6	10	GLY	GLY	ALA	ALA	F	F	202 - 217	261 - 276
7	10	GLY	GLY	ALA	ALA	G	G	202 - 217	261 - 276
8	10	GLY	GLY	ALA	ALA	H	H	202 - 217	261 - 276
9	10	GLY	GLY	ALA	ALA	I	I	202 - 217	261 - 276
10	10	GLY	GLY	ALA	ALA	J	J	202 - 217	261 - 276
11	10	GLY	GLY	ALA	ALA	K	K	202 - 217	261 - 276
12	10	GLY	GLY	ALA	ALA	L	L	202 - 217	261 - 276
1	11	LYS	LYS	MET	MET	A	A	219 - 237	278 - 296
2	11	LYS	LYS	MET	MET	B	B	219 - 237	278 - 296
3	11	LYS	LYS	MET	MET	C	C	219 - 237	278 - 296
4	11	LYS	LYS	MET	MET	D	D	219 - 237	278 - 296
5	11	LYS	LYS	MET	MET	E	E	219 - 237	278 - 296
6	11	LYS	LYS	MET	MET	F	F	219 - 237	278 - 296
7	11	LYS	LYS	MET	MET	G	G	219 - 237	278 - 296
8	11	LYS	LYS	MET	MET	H	H	219 - 237	278 - 296
9	11	LYS	LYS	MET	MET	I	I	219 - 237	278 - 296
10	11	LYS	LYS	MET	MET	J	J	219 - 237	278 - 296
11	11	LYS	LYS	MET	MET	K	K	219 - 237	278 - 296
12	11	LYS	LYS	MET	MET	L	L	219 - 237	278 - 296
1	12	PRO	PRO	THR	THR	A	A	270 - 303	329 - 362
2	12	PRO	PRO	THR	THR	B	B	270 - 303	329 - 362
3	12	PRO	PRO	THR	THR	C	C	270 - 303	329 - 362
4	12	PRO	PRO	THR	THR	D	D	270 - 303	329 - 362
5	12	PRO	PRO	THR	THR	E	E	270 - 303	329 - 362
6	12	PRO	PRO	THR	THR	F	F	270 - 303	329 - 362
7	12	PRO	PRO	THR	THR	G	G	270 - 303	329 - 362
8	12	PRO	PRO	THR	THR	H	H	270 - 303	329 - 362
9	12	PRO	PRO	THR	THR	I	I	270 - 303	329 - 362
10	12	PRO	PRO	THR	THR	J	J	270 - 303	329 - 362
11	12	PRO	PRO	THR	THR	K	K	270 - 303	329 - 362
12	12	PRO	PRO	THR	THR	L	L	270 - 303	329 - 362
1	13	HIS	HIS	SER	SER	A	A	304 - 307	363 - 366
2	13	HIS	HIS	SER	SER	B	B	304 - 307	363 - 366
3	13	HIS	HIS	SER	SER	C	C	304 - 307	363 - 366
4	13	HIS	HIS	SER	SER	D	D	304 - 307	363 - 366
5	13	HIS	HIS	SER	SER	E	E	304 - 307	363 - 366
6	13	HIS	HIS	SER	SER	F	F	304 - 307	363 - 366
7	13	HIS	HIS	SER	SER	G	G	304 - 307	363 - 366
8	13	HIS	HIS	SER	SER	H	H	304 - 307	363 - 366
9	13	HIS	HIS	SER	SER	I	I	304 - 307	363 - 366
10	13	HIS	HIS	SER	SER	J	J	304 - 307	363 - 366
11	13	HIS	HIS	SER	SER	K	K	304 - 307	363 - 366
12	13	HIS	HIS	SER	SER	L	L	304 - 307	363 - 366
1	14	GLY	GLY	ALA	ALA	A	A	309 - 330	368 - 389
2	14	GLY	GLY	ALA	ALA	B	B	309 - 330	368 - 389
3	14	GLY	GLY	ALA	ALA	C	C	309 - 330	368 - 389
4	14	GLY	GLY	ALA	ALA	D	D	309 - 330	368 - 389
5	14	GLY	GLY	ALA	ALA	E	E	309 - 330	368 - 389
6	14	GLY	GLY	ALA	ALA	F	F	309 - 330	368 - 389
7	14	GLY	GLY	ALA	ALA	G	G	309 - 330	368 - 389
8	14	GLY	GLY	ALA	ALA	H	H	309 - 330	368 - 389
9	14	GLY	GLY	ALA	ALA	I	I	309 - 330	368 - 389
10	14	GLY	GLY	ALA	ALA	J	J	309 - 330	368 - 389
11	14	GLY	GLY	ALA	ALA	K	K	309 - 330	368 - 389
12	14	GLY	GLY	ALA	ALA	L	L	309 - 330	368 - 389
1	15	SER	SER	ASN	ASN	A	A	332 - 359	391 - 418
2	15	SER	SER	ASN	ASN	B	B	332 - 359	391 - 418
3	15	SER	SER	ASN	ASN	C	C	332 - 359	391 - 418
4	15	SER	SER	ASN	ASN	D	D	332 - 359	391 - 418
5	15	SER	SER	ASN	ASN	E	E	332 - 359	391 - 418
6	15	SER	SER	ASN	ASN	F	F	332 - 359	391 - 418
7	15	SER	SER	ASN	ASN	G	G	332 - 359	391 - 418
8	15	SER	SER	ASN	ASN	H	H	332 - 359	391 - 418
9	15	SER	SER	ASN	ASN	I	I	332 - 359	391 - 418
10	15	SER	SER	ASN	ASN	J	J	332 - 359	391 - 418
11	15	SER	SER	ASN	ASN	K	K	332 - 359	391 - 418
12	15	SER	SER	ASN	ASN	L	L	332 - 359	391 - 418
1	16	GLY	GLY	GLN	GLN	A	A	361 - 382	420 - 441
2	16	GLY	GLY	GLN	GLN	B	B	361 - 382	420 - 441
3	16	GLY	GLY	GLN	GLN	C	C	361 - 382	420 - 441
4	16	GLY	GLY	GLN	GLN	D	D	361 - 382	420 - 441
5	16	GLY	GLY	GLN	GLN	E	E	361 - 382	420 - 441
6	16	GLY	GLY	GLN	GLN	F	F	361 - 382	420 - 441
7	16	GLY	GLY	GLN	GLN	G	G	361 - 382	420 - 441
8	16	GLY	GLY	GLN	GLN	H	H	361 - 382	420 - 441
9	16	GLY	GLY	GLN	GLN	I	I	361 - 382	420 - 441
10	16	GLY	GLY	GLN	GLN	J	J	361 - 382	420 - 441
11	16	GLY	GLY	GLN	GLN	K	K	361 - 382	420 - 441
12	16	GLY	GLY	GLN	GLN	L	L	361 - 382	420 - 441

NCS ensembles :

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

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.9999, -0.007868, -0.007694), (0.00772, -0.9998, 0.01917), (-0.007843, 0.01911, 0.9998)	152.9, 20.54, 0.4865
2	given	(-0.7937, 0.09822, -0.6004), (0.07438, 0.9951, 0.06448), (0.6038, 0.006523, -0.7971)	147.8, 1.185, -19.53
3	given	(0.7935, -0.09857, -0.6005), (-0.07479, -0.9951, 0.06452), (-0.604, -0.006288, -0.797)	58.1, -23.72, 168.8
4	given	(1, -0.000317, 3.4E-5), (-0.000317, -1, 0.000145), (3.4E-5, -0.000145, -1)	61.05, 22.01, 97.9
5	given	(-0.5227, 0.5017, 0.6893), (0.3375, 0.8642, -0.3731), (-0.7828, 0.0376, -0.6211)	110.5, -7.312, 56.3
6	given	(0.5331, 0.4925, 0.6879), (0.3799, -0.8659, 0.3254), (0.7559, 0.08787, -0.6487)	-8.14, -43.33, 58.61
7	given	(0.5329, -0.4929, -0.6878), (0.3815, 0.8655, -0.3247), (0.7553, -0.08938, 0.6492)	37.52, -53.93, -49.04
8	given	(-0.9999, 0.00861, 0.007416), (0.008462, 0.9998, -0.01974), (-0.007584, -0.01968, -0.9998)	213, -0.1163, 99.23
9	given	(-0.8005, -0.09654, -0.5915), (-0.04778, 0.9941, -0.09757), (0.5975, -0.04984, -0.8004)	157.4, 63.95, 41.78
10	given	(-0.8011, 0.09676, 0.5907), (-0.04842, -0.9941, 0.09717), (0.5966, 0.04924, 0.801)	156.8, -28.94, -68.67
11	given	(-0.5226, -0.5019, -0.6892), (0.3375, -0.8641, 0.3733), (-0.7829, -0.03753, 0.621)	220.9, -45.41, 44.09

Components

#1: Protein

A B C D E F G H I J K L
ACETYL-COA--DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE / DCPC-ATF / DAC ACETYLTRANSFERASE / DAC-AT / DEACETYLCEPHALOSPORIN C ACETYLTRANSFERASE

Details:

Mass: 49259.664 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) ACREMONIUM CHRYSOGENUM (fungus) / Plasmid: PTWIN / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: P39058, deacetylcephalosporin-C acetyltransferase

#2: Chemical

A-1383 B-1384 C-1383 D-1383 E-1383 F-1383 G-1383 H-1383 I-1383 J-1385 K-1385 L-1383
ChemComp-CSC / 4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-EN-7-YLCARBAMOYL)-1-CARBOXY-BUTYL-AMMONIUM / CEPHALOSPORIN C

Details:

Mass: 416.426 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₁₆H₂₂N₃O₈S / Comment: antibiotic*YM

#3: Chemical

A-1384 A-1385 B-1385 B-1386 C-1384 D-1384 E-1384 E-1385 F-1384 G-1384 H-1384 I-1384 I-1385 I-1386 L-1384
ChemComp-ACT / ACETATE ION

Details:

Mass: 59.044 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: C₂H₃O₂

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 499 / Source method: isolated from a natural source / Formula: H₂O

• Has protein modification: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.53 ų/Da / Density % sol: 52 % / Description: NONE
• Crystal grow: Details: 18-19% PEG 4000, 0.1M IMIDAZOLE, 0.5M NACL, 0.2M SODIUM ACETATE

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.979
• Detector: Type: MARRESEARCH / Detector: CCD / Date: Feb 24, 2007 / Details: TOROIDAL MIRROR
• Radiation: Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.979 Å / Relative weight: 1
• Reflection: Resolution: 2.5→109.11 Å / Num. obs: 177299 / % possible obs: 100 % / Observed criterion σ(I): 6 / Redundancy: 3.7 % / R_merge(I) obs: 0.08 / Net I/σ(I): 12.9
• Reflection shell: Resolution: 2.5→2.64 Å / Redundancy: 3.8 % / R_merge(I) obs: 0.37 / Mean I/σ(I) obs: 3.3 / % possible all: 100

Processing

Software

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

Refinement

Method to determine structure: OTHER
Starting model: NONE

Resolution: 2.5→103.7 Å / Cor.coef. F_o:F_c: 0.923 / Cor.coef. F_o:F_c free: 0.889 / SU B: 9.526 / SU ML: 0.211 / Cross valid method: THROUGHOUT / ESU R: 0.508 / ESU R Free: 0.282 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. RESIDUES 242-267 ARE DISORDERED. CEPHALOSPORIN C WAS MODELLED IN MULTIPLE CONFORMATIONS. ACETYLSERINE WAS MODELLED IN MULTIPLE CONFORMATIONS.

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.255	3419	1.9 %	RANDOM
Rwork	0.219	-	-	-
obs	0.22	173708	99.9 %	-

• 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: 28.52 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.95 Å2	0 Å2	0.11 Å2
2-	-	1.92 Å2	0 Å2
3-	-	-	-0.97 Å2

Refinement step

Cycle: LAST / Resolution: 2.5→103.7 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	32606	0	369	499	33474

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.022	33846
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.718	1.954	45904
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.269	5	4131
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	31.398	22.693	1623
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.719	15	5315
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.365	15	323
X-RAY DIFFRACTION	r_chiral_restr	0.113	0.2	4903
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	26463
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.226	0.2	14673
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.317	0.2	23459
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.166	0.2	1301
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	0.308	0.2	258
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.326	0.2	32
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	0.967	1.5	21052
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.573	2	33235
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	2.405	3	14417
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	3.951	4.5	12629
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
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	194	tight positional	0.07	0.05
1	2	B	194	tight positional	0.08	0.05
1	3	C	194	tight positional	0.07	0.05
1	4	D	194	tight positional	0.07	0.05
1	5	E	194	tight positional	0.07	0.05
1	6	F	194	tight positional	0.06	0.05
1	7	G	194	tight positional	0.07	0.05
1	8	H	194	tight positional	0.08	0.05
1	9	I	194	tight positional	0.08	0.05
1	10	J	194	tight positional	0.08	0.05
1	11	K	194	tight positional	0.08	0.05
1	12	L	194	tight positional	0.06	0.05
2	1	A	119	tight positional	0.06	0.05
2	2	B	119	tight positional	0.06	0.05
2	3	C	119	tight positional	0.07	0.05
2	4	D	119	tight positional	0.07	0.05
2	5	E	119	tight positional	0.06	0.05
2	6	F	119	tight positional	0.08	0.05
2	7	G	119	tight positional	0.07	0.05
2	8	H	119	tight positional	0.07	0.05
2	9	I	119	tight positional	0.06	0.05
2	10	J	119	tight positional	0.07	0.05
2	11	K	119	tight positional	0.07	0.05
2	12	L	119	tight positional	0.08	0.05
3	1	A	483	tight positional	0.06	0.05
3	2	B	483	tight positional	0.05	0.05
3	3	C	483	tight positional	0.08	0.05
3	4	D	483	tight positional	0.08	0.05
3	5	E	483	tight positional	0.06	0.05
3	6	F	483	tight positional	0.07	0.05
3	7	G	483	tight positional	0.07	0.05
3	8	H	483	tight positional	0.07	0.05
3	9	I	483	tight positional	0.05	0.05
3	10	J	483	tight positional	0.08	0.05
3	11	K	483	tight positional	0.08	0.05
3	12	L	483	tight positional	0.07	0.05
4	1	A	56	tight positional	0.07	0.05
4	2	B	56	tight positional	0.06	0.05
4	3	C	56	tight positional	0.05	0.05
4	4	D	56	tight positional	0.05	0.05
4	5	E	56	tight positional	0.07	0.05
4	6	F	56	tight positional	0.07	0.05
4	7	G	56	tight positional	0.06	0.05
4	8	H	56	tight positional	0.06	0.05
4	9	I	56	tight positional	0.07	0.05
4	10	J	56	tight positional	0.08	0.05
4	11	K	56	tight positional	0.08	0.05
4	12	L	56	tight positional	0.06	0.05
5	1	A	18	tight positional	0.05	0.05
5	2	B	18	tight positional	0.03	0.05
5	3	C	18	tight positional	0.05	0.05
5	4	D	18	tight positional	0.05	0.05
5	5	E	18	tight positional	0.05	0.05
5	6	F	18	tight positional	0.04	0.05
5	7	G	18	tight positional	0.04	0.05
5	8	H	18	tight positional	0.04	0.05
5	9	I	18	tight positional	0.04	0.05
5	10	J	18	tight positional	0.07	0.05
5	11	K	18	tight positional	0.08	0.05
5	12	L	18	tight positional	0.05	0.05
6	1	A	62	tight positional	0.06	0.05
6	2	B	62	tight positional	0.06	0.05
6	3	C	62	tight positional	0.07	0.05
6	4	D	62	tight positional	0.08	0.05
6	5	E	62	tight positional	0.06	0.05
6	6	F	62	tight positional	0.07	0.05
6	7	G	62	tight positional	0.1	0.05
6	8	H	62	tight positional	0.06	0.05
6	9	I	62	tight positional	0.06	0.05
6	10	J	62	tight positional	0.08	0.05
6	11	K	62	tight positional	0.08	0.05
6	12	L	62	tight positional	0.07	0.05
7	1	A	27	tight positional	0.06	0.05
7	2	B	27	tight positional	0.04	0.05
7	3	C	27	tight positional	0.07	0.05
7	4	D	27	tight positional	0.05	0.05
7	5	E	27	tight positional	0.05	0.05
7	6	F	27	tight positional	0.04	0.05
7	7	G	27	tight positional	0.07	0.05
7	8	H	27	tight positional	0.07	0.05
7	9	I	27	tight positional	0.04	0.05
7	10	J	27	tight positional	0.06	0.05
7	11	K	27	tight positional	0.06	0.05
7	12	L	27	tight positional	0.04	0.05
8	1	A	350	tight positional	0.07	0.05
8	2	B	350	tight positional	0.06	0.05
8	3	C	350	tight positional	0.07	0.05
8	4	D	350	tight positional	0.07	0.05
8	5	E	350	tight positional	0.06	0.05
8	6	F	350	tight positional	0.06	0.05
8	7	G	350	tight positional	0.08	0.05
8	8	H	350	tight positional	0.09	0.05
8	9	I	350	tight positional	0.07	0.05
8	10	J	350	tight positional	0.08	0.05
8	11	K	350	tight positional	0.08	0.05
8	12	L	350	tight positional	0.06	0.05
9	1	A	79	tight positional	0.04	0.05
9	2	B	79	tight positional	0.05	0.05
9	3	C	79	tight positional	0.05	0.05
9	4	D	79	tight positional	0.05	0.05
9	5	E	79	tight positional	0.05	0.05
9	6	F	79	tight positional	0.06	0.05
9	7	G	79	tight positional	0.05	0.05
9	8	H	79	tight positional	0.05	0.05
9	9	I	79	tight positional	0.06	0.05
9	10	J	79	tight positional	0.06	0.05
9	11	K	79	tight positional	0.06	0.05
9	12	L	79	tight positional	0.05	0.05
10	1	A	123	tight positional	0.06	0.05
10	2	B	123	tight positional	0.05	0.05
10	3	C	123	tight positional	0.05	0.05
10	4	D	123	tight positional	0.05	0.05
10	5	E	123	tight positional	0.06	0.05
10	6	F	123	tight positional	0.05	0.05
10	7	G	123	tight positional	0.05	0.05
10	8	H	123	tight positional	0.05	0.05
10	9	I	123	tight positional	0.05	0.05
10	10	J	123	tight positional	0.06	0.05
10	11	K	123	tight positional	0.06	0.05
10	12	L	123	tight positional	0.04	0.05
11	1	A	158	tight positional	0.08	0.05
11	2	B	158	tight positional	0.05	0.05
11	3	C	158	tight positional	0.06	0.05
11	4	D	158	tight positional	0.06	0.05
11	5	E	158	tight positional	0.08	0.05
11	6	F	158	tight positional	0.07	0.05
11	7	G	158	tight positional	0.06	0.05
11	8	H	158	tight positional	0.06	0.05
11	9	I	158	tight positional	0.06	0.05
11	10	J	158	tight positional	0.06	0.05
11	11	K	158	tight positional	0.06	0.05
11	12	L	158	tight positional	0.06	0.05
12	1	A	271	tight positional	0.07	0.05
12	2	B	271	tight positional	0.06	0.05
12	3	C	271	tight positional	0.08	0.05
12	4	D	271	tight positional	0.08	0.05
12	5	E	271	tight positional	0.07	0.05
12	6	F	271	tight positional	0.07	0.05
12	7	G	271	tight positional	0.08	0.05
12	8	H	271	tight positional	0.08	0.05
12	9	I	271	tight positional	0.06	0.05
12	10	J	271	tight positional	0.07	0.05
12	11	K	271	tight positional	0.07	0.05
12	12	L	271	tight positional	0.07	0.05
13	1	A	32	tight positional	0.06	0.05
13	2	B	32	tight positional	0.05	0.05
13	3	C	32	tight positional	0.06	0.05
13	4	D	32	tight positional	0.05	0.05
13	5	E	32	tight positional	0.06	0.05
13	6	F	32	tight positional	0.05	0.05
13	7	G	32	tight positional	0.05	0.05
13	8	H	32	tight positional	0.05	0.05
13	9	I	32	tight positional	0.06	0.05
13	10	J	32	tight positional	0.1	0.05
13	11	K	32	tight positional	0.11	0.05
13	12	L	32	tight positional	0.06	0.05
14	1	A	151	tight positional	0.08	0.05
14	2	B	151	tight positional	0.07	0.05
14	3	C	151	tight positional	0.05	0.05
14	4	D	151	tight positional	0.11	0.05
14	5	E	151	tight positional	0.07	0.05
14	6	F	151	tight positional	0.06	0.05
14	7	G	151	tight positional	0.07	0.05
14	8	H	151	tight positional	0.07	0.05
14	9	I	151	tight positional	0.06	0.05
14	10	J	151	tight positional	0.07	0.05
14	11	K	151	tight positional	0.07	0.05
14	12	L	151	tight positional	0.06	0.05
15	1	A	210	tight positional	0.07	0.05
15	2	B	210	tight positional	0.06	0.05
15	3	C	210	tight positional	0.07	0.05
15	4	D	210	tight positional	0.07	0.05
15	5	E	210	tight positional	0.07	0.05
15	6	F	210	tight positional	0.06	0.05
15	7	G	210	tight positional	0.05	0.05
15	8	H	210	tight positional	0.05	0.05
15	9	I	210	tight positional	0.06	0.05
15	10	J	210	tight positional	0.06	0.05
15	11	K	210	tight positional	0.06	0.05
15	12	L	210	tight positional	0.07	0.05
16	1	A	176	tight positional	0.06	0.05
16	2	B	176	tight positional	0.07	0.05
16	3	C	176	tight positional	0.06	0.05
16	4	D	176	tight positional	0.06	0.05
16	5	E	176	tight positional	0.06	0.05
16	6	F	176	tight positional	0.06	0.05
16	7	G	176	tight positional	0.06	0.05
16	8	H	176	tight positional	0.06	0.05
16	9	I	176	tight positional	0.07	0.05
16	10	J	176	tight positional	0.07	0.05
16	11	K	176	tight positional	0.07	0.05
16	12	L	176	tight positional	0.06	0.05
1	1	A	194	tight thermal	0.28	0.5
1	2	B	194	tight thermal	0.31	0.5
1	3	C	194	tight thermal	0.22	0.5
1	4	D	194	tight thermal	0.22	0.5
1	5	E	194	tight thermal	0.27	0.5
1	6	F	194	tight thermal	0.25	0.5
1	7	G	194	tight thermal	0.14	0.5
1	8	H	194	tight thermal	0.13	0.5
1	9	I	194	tight thermal	0.3	0.5
1	10	J	194	tight thermal	0.49	0.5
1	11	K	194	tight thermal	0.49	0.5
1	12	L	194	tight thermal	0.25	0.5
2	1	A	119	tight thermal	0.19	0.5
2	2	B	119	tight thermal	0.22	0.5
2	3	C	119	tight thermal	0.25	0.5
2	4	D	119	tight thermal	0.24	0.5
2	5	E	119	tight thermal	0.19	0.5
2	6	F	119	tight thermal	0.2	0.5
2	7	G	119	tight thermal	0.21	0.5
2	8	H	119	tight thermal	0.21	0.5
2	9	I	119	tight thermal	0.2	0.5
2	10	J	119	tight thermal	0.44	0.5
2	11	K	119	tight thermal	0.44	0.5
2	12	L	119	tight thermal	0.22	0.5
3	1	A	483	tight thermal	0.19	0.5
3	2	B	483	tight thermal	0.24	0.5
3	3	C	483	tight thermal	0.24	0.5
3	4	D	483	tight thermal	0.25	0.5
3	5	E	483	tight thermal	0.19	0.5
3	6	F	483	tight thermal	0.19	0.5
3	7	G	483	tight thermal	0.17	0.5
3	8	H	483	tight thermal	0.16	0.5
3	9	I	483	tight thermal	0.24	0.5
3	10	J	483	tight thermal	0.47	0.5
3	11	K	483	tight thermal	0.47	0.5
3	12	L	483	tight thermal	0.18	0.5
4	1	A	56	tight thermal	0.34	0.5
4	2	B	56	tight thermal	0.31	0.5
4	3	C	56	tight thermal	0.3	0.5
4	4	D	56	tight thermal	0.31	0.5
4	5	E	56	tight thermal	0.32	0.5
4	6	F	56	tight thermal	0.23	0.5
4	7	G	56	tight thermal	0.19	0.5
4	8	H	56	tight thermal	0.17	0.5
4	9	I	56	tight thermal	0.34	0.5
4	10	J	56	tight thermal	0.66	0.5
4	11	K	56	tight thermal	0.7	0.5
4	12	L	56	tight thermal	0.24	0.5
5	1	A	18	tight thermal	0.26	0.5
5	2	B	18	tight thermal	0.4	0.5
5	3	C	18	tight thermal	0.38	0.5
5	4	D	18	tight thermal	0.35	0.5
5	5	E	18	tight thermal	0.31	0.5
5	6	F	18	tight thermal	0.25	0.5
5	7	G	18	tight thermal	0.23	0.5
5	8	H	18	tight thermal	0.16	0.5
5	9	I	18	tight thermal	0.38	0.5
5	10	J	18	tight thermal	0.77	0.5
5	11	K	18	tight thermal	0.77	0.5
5	12	L	18	tight thermal	0.3	0.5
6	1	A	62	tight thermal	0.19	0.5
6	2	B	62	tight thermal	0.32	0.5
6	3	C	62	tight thermal	0.22	0.5
6	4	D	62	tight thermal	0.22	0.5
6	5	E	62	tight thermal	0.2	0.5
6	6	F	62	tight thermal	0.2	0.5
6	7	G	62	tight thermal	0.13	0.5
6	8	H	62	tight thermal	0.15	0.5
6	9	I	62	tight thermal	0.3	0.5
6	10	J	62	tight thermal	0.5	0.5
6	11	K	62	tight thermal	0.5	0.5
6	12	L	62	tight thermal	0.17	0.5
7	1	A	27	tight thermal	0.17	0.5
7	2	B	27	tight thermal	0.26	0.5
7	3	C	27	tight thermal	0.21	0.5
7	4	D	27	tight thermal	0.18	0.5
7	5	E	27	tight thermal	0.19	0.5
7	6	F	27	tight thermal	0.18	0.5
7	7	G	27	tight thermal	0.19	0.5
7	8	H	27	tight thermal	0.21	0.5
7	9	I	27	tight thermal	0.24	0.5
7	10	J	27	tight thermal	0.41	0.5
7	11	K	27	tight thermal	0.46	0.5
7	12	L	27	tight thermal	0.15	0.5
8	1	A	350	tight thermal	0.2	0.5
8	2	B	350	tight thermal	0.25	0.5
8	3	C	350	tight thermal	0.19	0.5
8	4	D	350	tight thermal	0.18	0.5
8	5	E	350	tight thermal	0.19	0.5
8	6	F	350	tight thermal	0.17	0.5
8	7	G	350	tight thermal	0.18	0.5
8	8	H	350	tight thermal	0.19	0.5
8	9	I	350	tight thermal	0.24	0.5
8	10	J	350	tight thermal	0.47	0.5
8	11	K	350	tight thermal	0.46	0.5
8	12	L	350	tight thermal	0.18	0.5
9	1	A	79	tight thermal	0.22	0.5
9	2	B	79	tight thermal	0.2	0.5
9	3	C	79	tight thermal	0.16	0.5
9	4	D	79	tight thermal	0.15	0.5
9	5	E	79	tight thermal	0.21	0.5
9	6	F	79	tight thermal	0.17	0.5
9	7	G	79	tight thermal	0.13	0.5
9	8	H	79	tight thermal	0.14	0.5
9	9	I	79	tight thermal	0.21	0.5
9	10	J	79	tight thermal	0.33	0.5
9	11	K	79	tight thermal	0.33	0.5
9	12	L	79	tight thermal	0.17	0.5
10	1	A	123	tight thermal	0.14	0.5
10	2	B	123	tight thermal	0.17	0.5
10	3	C	123	tight thermal	0.13	0.5
10	4	D	123	tight thermal	0.12	0.5
10	5	E	123	tight thermal	0.2	0.5
10	6	F	123	tight thermal	0.12	0.5
10	7	G	123	tight thermal	0.13	0.5
10	8	H	123	tight thermal	0.12	0.5
10	9	I	123	tight thermal	0.18	0.5
10	10	J	123	tight thermal	0.24	0.5
10	11	K	123	tight thermal	0.24	0.5
10	12	L	123	tight thermal	0.13	0.5
11	1	A	158	tight thermal	0.21	0.5
11	2	B	158	tight thermal	0.19	0.5
11	3	C	158	tight thermal	0.26	0.5
11	4	D	158	tight thermal	0.25	0.5
11	5	E	158	tight thermal	0.19	0.5
11	6	F	158	tight thermal	0.17	0.5
11	7	G	158	tight thermal	0.15	0.5
11	8	H	158	tight thermal	0.15	0.5
11	9	I	158	tight thermal	0.21	0.5
11	10	J	158	tight thermal	0.17	0.5
11	11	K	158	tight thermal	0.16	0.5
11	12	L	158	tight thermal	0.17	0.5
12	1	A	271	tight thermal	0.19	0.5
12	2	B	271	tight thermal	0.22	0.5
12	3	C	271	tight thermal	0.2	0.5
12	4	D	271	tight thermal	0.21	0.5
12	5	E	271	tight thermal	0.19	0.5
12	6	F	271	tight thermal	0.18	0.5
12	7	G	271	tight thermal	0.15	0.5
12	8	H	271	tight thermal	0.14	0.5
12	9	I	271	tight thermal	0.22	0.5
12	10	J	271	tight thermal	0.35	0.5
12	11	K	271	tight thermal	0.36	0.5
12	12	L	271	tight thermal	0.17	0.5
13	1	A	32	tight thermal	0.27	0.5
13	2	B	32	tight thermal	0.29	0.5
13	3	C	32	tight thermal	0.23	0.5
13	4	D	32	tight thermal	0.22	0.5
13	5	E	32	tight thermal	0.26	0.5
13	6	F	32	tight thermal	0.19	0.5
13	7	G	32	tight thermal	0.13	0.5
13	8	H	32	tight thermal	0.12	0.5
13	9	I	32	tight thermal	0.34	0.5
13	10	J	32	tight thermal	0.55	0.5
13	11	K	32	tight thermal	0.57	0.5
13	12	L	32	tight thermal	0.19	0.5
14	1	A	151	tight thermal	0.19	0.5
14	2	B	151	tight thermal	0.23	0.5
14	3	C	151	tight thermal	0.18	0.5
14	4	D	151	tight thermal	0.17	0.5
14	5	E	151	tight thermal	0.18	0.5
14	6	F	151	tight thermal	0.15	0.5
14	7	G	151	tight thermal	0.15	0.5
14	8	H	151	tight thermal	0.15	0.5
14	9	I	151	tight thermal	0.23	0.5
14	10	J	151	tight thermal	0.39	0.5
14	11	K	151	tight thermal	0.41	0.5
14	12	L	151	tight thermal	0.15	0.5
15	1	A	210	tight thermal	0.14	0.5
15	2	B	210	tight thermal	0.18	0.5
15	3	C	210	tight thermal	0.15	0.5
15	4	D	210	tight thermal	0.15	0.5
15	5	E	210	tight thermal	0.14	0.5
15	6	F	210	tight thermal	0.17	0.5
15	7	G	210	tight thermal	0.15	0.5
15	8	H	210	tight thermal	0.14	0.5
15	9	I	210	tight thermal	0.17	0.5
15	10	J	210	tight thermal	0.28	0.5
15	11	K	210	tight thermal	0.29	0.5
15	12	L	210	tight thermal	0.16	0.5
16	1	A	176	tight thermal	0.13	0.5
16	2	B	176	tight thermal	0.21	0.5
16	3	C	176	tight thermal	0.15	0.5
16	4	D	176	tight thermal	0.14	0.5
16	5	E	176	tight thermal	0.14	0.5
16	6	F	176	tight thermal	0.17	0.5
16	7	G	176	tight thermal	0.14	0.5
16	8	H	176	tight thermal	0.14	0.5
16	9	I	176	tight thermal	0.2	0.5
16	10	J	176	tight thermal	0.27	0.5
16	11	K	176	tight thermal	0.27	0.5
16	12	L	176	tight thermal	0.17	0.5

LS refinement shell

Resolution: 2.5→2.56 Å / Total num. of bins used: 20 /

	Rfactor	Num. reflection
Rwork	0.295	13037
Rfree	-	0