PDB-4b0j: Crystal Structure of 3-hydroxydecanoyl-Acyl Carrier Protein Dehyd...

Basic information

• Entry: Database: PDB / ID: 4b0j
• Title: Crystal Structure of 3-hydroxydecanoyl-Acyl Carrier Protein Dehydratase (FabA) from Pseudomonas aeruginosa in complex with 5-(2- thienyl)-3-isoxazolyl methanol
• Components: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE
• Keywords: LYASE / FATTY ACID BIOSYNTHESIS / BACTERIAL VIRULENCE / DRUG DISCOVERY

Function / homology

Function:

trans-2-decenoyl-[acyl-carrier protein] isomerase / trans-2-decenoyl-acyl-carrier-protein isomerase activity / unsaturated fatty acid biosynthetic process / : / 3-hydroxyacyl-[acyl-carrier-protein] dehydratase / cytoplasm

Domain/homology:

Beta-hydroxyacyl-(acyl-carrier-protein) dehydratase FabA / Beta-hydroxydecanoyl thiol ester dehydrase, FabA/FabZ / FabA-like domain / Hotdog Thioesterase / Thiol Ester Dehydrase; Chain A / HotDog domain superfamily / Roll / Alpha Beta

Component:

(5-thiophen-2-ylisoxazol-3-yl)methanol / 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase

• Biological species: PSEUDOMONAS AERUGINOSA (bacteria)
• Method: X-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.5 Å
• Authors: Moynie, L. / McMahon, S.A. / Duthie, F.G. / Naismith, J.H.
• Citation: Journal: J.Mol.Biol. / Year: 2013; Title: Structural Insights Into the Mechanism and Inhibition of the Beta-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase from Pseudomonas Aeruginosa; Authors: Moynie, L. / Leckie, S.M. / Mcmahon, S.A. / Duthie, F.G. / Koehnke, A. / Taylor, J.W. / Alphey, M.S. / Brenk, R. / Smith, A.D. / Naismith, J.H.

History

Deposition	Jul 2, 2012	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 28, 2012	Provider: repository / Type: Initial release
Revision 1.1	Jan 30, 2013	Group: Database references
Revision 1.2	Sep 4, 2013	Group: Atomic model / Derived calculations / Non-polymer description / Other
Revision 1.3	Jun 13, 2018	Group: Data collection / Database references / Category: citation / Item: _citation.page_last
Revision 1.4	Dec 20, 2023	Group: Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_ncs_dom_lim / struct_sheet / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _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 / _struct_sheet.number_strands / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

• Remark 700: SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, TWO SHEETS ARE DEFINED.

Assembly

Deposited unit

A: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

B: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

C: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

D: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

E: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

F: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

G: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

H: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

I: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

J: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

K: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

L: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

M: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

N: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

O: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

P: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

Q: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

R: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

S: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

T: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

hetero molecules

Summary:

• 379 kDa, 20 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	378,995	40
Polymers	375,371	20
Non-polymers	3,624	20
Water	15,115	839

1

S: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

T: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

hetero molecules

Summary:

• defined by software
• 37.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,899	4
Polymers	37,537	2
Non-polymers	362	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3220 Å2
ΔGint	-18 kcal/mol
Surface area	13530 Å2
Method	PISA

2

C: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

D: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

hetero molecules

Summary:

• defined by software
• 37.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,899	4
Polymers	37,537	2
Non-polymers	362	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3390 Å2
ΔGint	-18.4 kcal/mol
Surface area	13740 Å2
Method	PISA

3

A: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

B: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

hetero molecules

Summary:

• defined by software
• 37.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,899	4
Polymers	37,537	2
Non-polymers	362	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3390 Å2
ΔGint	-18.2 kcal/mol
Surface area	13630 Å2
Method	PISA

4

G: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

H: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

hetero molecules

Summary:

• defined by software
• 37.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,899	4
Polymers	37,537	2
Non-polymers	362	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3390 Å2
ΔGint	-18.3 kcal/mol
Surface area	13320 Å2
Method	PISA

5

E: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

F: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

hetero molecules

Summary:

• defined by software
• 37.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,899	4
Polymers	37,537	2
Non-polymers	362	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3380 Å2
ΔGint	-18.3 kcal/mol
Surface area	13970 Å2
Method	PISA

6

M: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

N: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

hetero molecules

Summary:

• defined by software
• 37.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,899	4
Polymers	37,537	2
Non-polymers	362	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3400 Å2
ΔGint	-18.4 kcal/mol
Surface area	14240 Å2
Method	PISA

7

O: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

P: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

hetero molecules

Summary:

• defined by software
• 37.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,899	4
Polymers	37,537	2
Non-polymers	362	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3220 Å2
ΔGint	-17.8 kcal/mol
Surface area	14100 Å2
Method	PISA

8

K: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

L: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

hetero molecules

Summary:

• defined by software
• 37.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,899	4
Polymers	37,537	2
Non-polymers	362	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3230 Å2
ΔGint	-17.7 kcal/mol
Surface area	14370 Å2
Method	PISA

9

I: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

J: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

hetero molecules

Summary:

• defined by software
• 37.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,899	4
Polymers	37,537	2
Non-polymers	362	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3390 Å2
ΔGint	-18.2 kcal/mol
Surface area	13910 Å2
Method	PISA

10

Q: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

R: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

hetero molecules

Summary:

• defined by software
• 37.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,899	4
Polymers	37,537	2
Non-polymers	362	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3040 Å2
ΔGint	-17.2 kcal/mol
Surface area	13790 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	109.753, 108.170, 201.766
Angle α, β, γ (deg.)	90.00, 103.22, 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
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	M
1	13	A
2	13	N
1	14	A
2	14	O
1	15	A
2	15	P
1	16	A
2	16	Q
1	17	A
2	17	R
1	18	A
2	18	S
1	19	A
2	19	T
1	20	B
2	20	C
1	21	B
2	21	D
1	22	B
2	22	E
1	23	B
2	23	F
1	24	B
2	24	G
1	25	B
2	25	H
1	26	B
2	26	I
1	27	B
2	27	J
1	28	B
2	28	K
1	29	B
2	29	L
1	30	B
2	30	M
1	31	B
2	31	N
1	32	B
2	32	O
1	33	B
2	33	P
1	34	B
2	34	Q
1	35	B
2	35	R
1	36	B
2	36	S
1	37	B
2	37	T
1	38	C
2	38	D
1	39	C
2	39	E
1	40	C
2	40	F
1	41	C
2	41	G
1	42	C
2	42	H
1	43	C
2	43	I
1	44	C
2	44	J
1	45	C
2	45	K
1	46	C
2	46	L
1	47	C
2	47	M
1	48	C
2	48	N
1	49	C
2	49	O
1	50	C
2	50	P
1	51	C
2	51	Q
1	52	C
2	52	R
1	53	C
2	53	S
1	54	C
2	54	T
1	55	D
2	55	E
1	56	D
2	56	F
1	57	D
2	57	G
1	58	D
2	58	H
1	59	D
2	59	I
1	60	D
2	60	J
1	61	D
2	61	K
1	62	D
2	62	L
1	63	D
2	63	M
1	64	D
2	64	N
1	65	D
2	65	O
1	66	D
2	66	P
1	67	D
2	67	Q
1	68	D
2	68	R
1	69	D
2	69	S
1	70	D
2	70	T
1	71	E
2	71	F
1	72	E
2	72	G
1	73	E
2	73	H
1	74	E
2	74	I
1	75	E
2	75	J
1	76	E
2	76	K
1	77	E
2	77	L
1	78	E
2	78	M
1	79	E
2	79	N
1	80	E
2	80	O
1	81	E
2	81	P
1	82	E
2	82	Q
1	83	E
2	83	R
1	84	E
2	84	S
1	85	E
2	85	T
1	86	F
2	86	G
1	87	F
2	87	H
1	88	F
2	88	I
1	89	F
2	89	J
1	90	F
2	90	K
1	91	F
2	91	L
1	92	F
2	92	M
1	93	F
2	93	N
1	94	F
2	94	O
1	95	F
2	95	P
1	96	F
2	96	Q
1	97	F
2	97	R
1	98	F
2	98	S
1	99	F
2	99	T
1	100	G
2	100	H
1	101	G
2	101	I
1	102	G
2	102	J
1	103	G
2	103	K
1	104	G
2	104	L
1	105	G
2	105	M
1	106	G
2	106	N
1	107	G
2	107	O
1	108	G
2	108	P
1	109	G
2	109	Q
1	110	G
2	110	R
1	111	G
2	111	S
1	112	G
2	112	T
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	M
1	118	H
2	118	N
1	119	H
2	119	O
1	120	H
2	120	P
1	121	H
2	121	Q
1	122	H
2	122	R
1	123	H
2	123	S
1	124	H
2	124	T
1	125	I
2	125	J
1	126	I
2	126	K
1	127	I
2	127	L
1	128	I
2	128	M
1	129	I
2	129	N
1	130	I
2	130	O
1	131	I
2	131	P
1	132	I
2	132	Q
1	133	I
2	133	R
1	134	I
2	134	S
1	135	I
2	135	T
1	136	J
2	136	K
1	137	J
2	137	L
1	138	J
2	138	M
1	139	J
2	139	N
1	140	J
2	140	O
1	141	J
2	141	P
1	142	J
2	142	Q
1	143	J
2	143	R
1	144	J
2	144	S
1	145	J
2	145	T
1	146	K
2	146	L
1	147	K
2	147	M
1	148	K
2	148	N
1	149	K
2	149	O
1	150	K
2	150	P
1	151	K
2	151	Q
1	152	K
2	152	R
1	153	K
2	153	S
1	154	K
2	154	T
1	155	L
2	155	M
1	156	L
2	156	N
1	157	L
2	157	O
1	158	L
2	158	P
1	159	L
2	159	Q
1	160	L
2	160	R
1	161	L
2	161	S
1	162	L
2	162	T
1	163	M
2	163	N
1	164	M
2	164	O
1	165	M
2	165	P
1	166	M
2	166	Q
1	167	M
2	167	R
1	168	M
2	168	S
1	169	M
2	169	T
1	170	N
2	170	O
1	171	N
2	171	P
1	172	N
2	172	Q
1	173	N
2	173	R
1	174	N
2	174	S
1	175	N
2	175	T
1	176	O
2	176	P
1	177	O
2	177	Q
1	178	O
2	178	R
1	179	O
2	179	S
1	180	O
2	180	T
1	181	P
2	181	Q
1	182	P
2	182	R
1	183	P
2	183	S
1	184	P
2	184	T
1	185	Q
2	185	R
1	186	Q
2	186	S
1	187	Q
2	187	T
1	188	R
2	188	S
1	189	R
2	189	T
1	190	S
2	190	T

NCS domain segments:

Component-ID: _ / Beg auth comp-ID: THR / Beg label comp-ID: THR / End auth comp-ID: PHE / End label comp-ID: PHE / Refine code: _ / Auth seq-ID: 2 - 171 / Label seq-ID: 2 - 171

Dom-ID	Ens-ID	Auth asym-ID	Label asym-ID
1	1	A	A
2	1	B	B
1	2	A	A
2	2	C	C
1	3	A	A
2	3	D	D
1	4	A	A
2	4	E	E
1	5	A	A
2	5	F	F
1	6	A	A
2	6	G	G
1	7	A	A
2	7	H	H
1	8	A	A
2	8	I	I
1	9	A	A
2	9	J	J
1	10	A	A
2	10	K	K
1	11	A	A
2	11	L	L
1	12	A	A
2	12	M	M
1	13	A	A
2	13	N	N
1	14	A	A
2	14	O	O
1	15	A	A
2	15	P	P
1	16	A	A
2	16	Q	Q
1	17	A	A
2	17	R	R
1	18	A	A
2	18	S	S
1	19	A	A
2	19	T	T
1	20	B	B
2	20	C	C
1	21	B	B
2	21	D	D
1	22	B	B
2	22	E	E
1	23	B	B
2	23	F	F
1	24	B	B
2	24	G	G
1	25	B	B
2	25	H	H
1	26	B	B
2	26	I	I
1	27	B	B
2	27	J	J
1	28	B	B
2	28	K	K
1	29	B	B
2	29	L	L
1	30	B	B
2	30	M	M
1	31	B	B
2	31	N	N
1	32	B	B
2	32	O	O
1	33	B	B
2	33	P	P
1	34	B	B
2	34	Q	Q
1	35	B	B
2	35	R	R
1	36	B	B
2	36	S	S
1	37	B	B
2	37	T	T
1	38	C	C
2	38	D	D
1	39	C	C
2	39	E	E
1	40	C	C
2	40	F	F
1	41	C	C
2	41	G	G
1	42	C	C
2	42	H	H
1	43	C	C
2	43	I	I
1	44	C	C
2	44	J	J
1	45	C	C
2	45	K	K
1	46	C	C
2	46	L	L
1	47	C	C
2	47	M	M
1	48	C	C
2	48	N	N
1	49	C	C
2	49	O	O
1	50	C	C
2	50	P	P
1	51	C	C
2	51	Q	Q
1	52	C	C
2	52	R	R
1	53	C	C
2	53	S	S
1	54	C	C
2	54	T	T
1	55	D	D
2	55	E	E
1	56	D	D
2	56	F	F
1	57	D	D
2	57	G	G
1	58	D	D
2	58	H	H
1	59	D	D
2	59	I	I
1	60	D	D
2	60	J	J
1	61	D	D
2	61	K	K
1	62	D	D
2	62	L	L
1	63	D	D
2	63	M	M
1	64	D	D
2	64	N	N
1	65	D	D
2	65	O	O
1	66	D	D
2	66	P	P
1	67	D	D
2	67	Q	Q
1	68	D	D
2	68	R	R
1	69	D	D
2	69	S	S
1	70	D	D
2	70	T	T
1	71	E	E
2	71	F	F
1	72	E	E
2	72	G	G
1	73	E	E
2	73	H	H
1	74	E	E
2	74	I	I
1	75	E	E
2	75	J	J
1	76	E	E
2	76	K	K
1	77	E	E
2	77	L	L
1	78	E	E
2	78	M	M
1	79	E	E
2	79	N	N
1	80	E	E
2	80	O	O
1	81	E	E
2	81	P	P
1	82	E	E
2	82	Q	Q
1	83	E	E
2	83	R	R
1	84	E	E
2	84	S	S
1	85	E	E
2	85	T	T
1	86	F	F
2	86	G	G
1	87	F	F
2	87	H	H
1	88	F	F
2	88	I	I
1	89	F	F
2	89	J	J
1	90	F	F
2	90	K	K
1	91	F	F
2	91	L	L
1	92	F	F
2	92	M	M
1	93	F	F
2	93	N	N
1	94	F	F
2	94	O	O
1	95	F	F
2	95	P	P
1	96	F	F
2	96	Q	Q
1	97	F	F
2	97	R	R
1	98	F	F
2	98	S	S
1	99	F	F
2	99	T	T
1	100	G	G
2	100	H	H
1	101	G	G
2	101	I	I
1	102	G	G
2	102	J	J
1	103	G	G
2	103	K	K
1	104	G	G
2	104	L	L
1	105	G	G
2	105	M	M
1	106	G	G
2	106	N	N
1	107	G	G
2	107	O	O
1	108	G	G
2	108	P	P
1	109	G	G
2	109	Q	Q
1	110	G	G
2	110	R	R
1	111	G	G
2	111	S	S
1	112	G	G
2	112	T	T
1	113	H	H
2	113	I	I
1	114	H	H
2	114	J	J
1	115	H	H
2	115	K	K
1	116	H	H
2	116	L	L
1	117	H	H
2	117	M	M
1	118	H	H
2	118	N	N
1	119	H	H
2	119	O	O
1	120	H	H
2	120	P	P
1	121	H	H
2	121	Q	Q
1	122	H	H
2	122	R	R
1	123	H	H
2	123	S	S
1	124	H	H
2	124	T	T
1	125	I	I
2	125	J	J
1	126	I	I
2	126	K	K
1	127	I	I
2	127	L	L
1	128	I	I
2	128	M	M
1	129	I	I
2	129	N	N
1	130	I	I
2	130	O	O
1	131	I	I
2	131	P	P
1	132	I	I
2	132	Q	Q
1	133	I	I
2	133	R	R
1	134	I	I
2	134	S	S
1	135	I	I
2	135	T	T
1	136	J	J
2	136	K	K
1	137	J	J
2	137	L	L
1	138	J	J
2	138	M	M
1	139	J	J
2	139	N	N
1	140	J	J
2	140	O	O
1	141	J	J
2	141	P	P
1	142	J	J
2	142	Q	Q
1	143	J	J
2	143	R	R
1	144	J	J
2	144	S	S
1	145	J	J
2	145	T	T
1	146	K	K
2	146	L	L
1	147	K	K
2	147	M	M
1	148	K	K
2	148	N	N
1	149	K	K
2	149	O	O
1	150	K	K
2	150	P	P
1	151	K	K
2	151	Q	Q
1	152	K	K
2	152	R	R
1	153	K	K
2	153	S	S
1	154	K	K
2	154	T	T
1	155	L	L
2	155	M	M
1	156	L	L
2	156	N	N
1	157	L	L
2	157	O	O
1	158	L	L
2	158	P	P
1	159	L	L
2	159	Q	Q
1	160	L	L
2	160	R	R
1	161	L	L
2	161	S	S
1	162	L	L
2	162	T	T
1	163	M	M
2	163	N	N
1	164	M	M
2	164	O	O
1	165	M	M
2	165	P	P
1	166	M	M
2	166	Q	Q
1	167	M	M
2	167	R	R
1	168	M	M
2	168	S	S
1	169	M	M
2	169	T	T
1	170	N	N
2	170	O	O
1	171	N	N
2	171	P	P
1	172	N	N
2	172	Q	Q
1	173	N	N
2	173	R	R
1	174	N	N
2	174	S	S
1	175	N	N
2	175	T	T
1	176	O	O
2	176	P	P
1	177	O	O
2	177	Q	Q
1	178	O	O
2	178	R	R
1	179	O	O
2	179	S	S
1	180	O	O
2	180	T	T
1	181	P	P
2	181	Q	Q
1	182	P	P
2	182	R	R
1	183	P	P
2	183	S	S
1	184	P	P
2	184	T	T
1	185	Q	Q
2	185	R	R
1	186	Q	Q
2	186	S	S
1	187	Q	Q
2	187	T	T
1	188	R	R
2	188	S	S
1	189	R	R
2	189	T	T
1	190	S	S
2	190	T	T

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
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.2963, -0.0289, -0.9546), (-0.0286, -0.9988, 0.0391), (-0.9547, 0.0389, 0.2952)	107.3987, -2.4652, 79.2715
2	given	(1, 0.0043, -0.0045), (-0.0044, 1, -0.0019), (0.0044, 0.0019, 1)	-31.0966, -5.8387, -98.6554
3	given	(-0.2977, -0.03, -0.9542), (-0.0261, -0.9989, 0.0395), (-0.9543, 0.0366, 0.2966)	210.977, 0.8159, 80.112
4	given	(0.3189, 0.0348, 0.9471), (0.0235, 0.9987, -0.0446), (-0.9475, 0.0365, 0.3177)	-98.7059, 4.9777, 76.8772
5	given	(0.8101, -0.0716, -0.5819), (-0.0665, -0.9973, 0.0301), (-0.5825, 0.0143, -0.8127)	63.0442, -1.7256, 196.3746
6	given	(0.3221, 0.0342, 0.9461), (0.0211, 0.9988, -0.0433), (-0.9465, 0.0339, 0.321)	-202.309, 2.0296, 74.891
7	given	(0.8061, -0.0691, -0.5877), (-0.0665, -0.9974, 0.0261), (-0.588, 0.0181, -0.8087)	96.4109, 4.7688, 294.3282
8	given	(0.2998, 0.0286, -0.9536), (0.0305, 0.9988, 0.0396), (0.9535, -0.041, 0.2986)	104.6601, -4.3119, 70.7874
9	given	(-1, -0.0011, -0.0051), (0.0011, -1, 0.0029), (-0.0051, 0.0029, 1)	9.064, 1.4186, 0.0925
10	given	(0.3012, 0.0319, -0.953), (0.0225, 0.9989, 0.0405), (0.9533, -0.0336, 0.3001)	188.6739, -15.4589, 10.9634
11	given	(-0.9999, -0.0074, -0.0091), (0.0074, -1, -0.0009), (-0.0091, -0.001, 1)	42.1685, 7.8803, -98.1618
12	given	(-0.3252, -0.0326, 0.9451), (-0.0225, -0.9989, -0.0421), (0.9454, -0.035, 0.3241)	-95.8274, 6.5445, 68.1187
13	given	(-0.8057, 0.0741, -0.5877), (0.0711, 0.9971, 0.0283), (0.5881, -0.019, -0.8086)	70.5703, -3.565, 191.1152
14	given	(-0.3223, -0.0336, 0.9461), (-0.0172, -0.999, -0.0413), (0.9465, -0.0296, 0.3214)	-178.4929, 17.3975, 6.8018
15	given	(-0.8075, 0.0667, -0.5861), (0.0636, 0.9976, 0.0258), (0.5864, -0.0165, -0.8098)	153.4229, -14.2489, 252.301
16	given	(0.8004, -0.0782, 0.5943), (-0.0839, -0.9963, -0.0181), (0.5935, -0.0354, -0.804)	-62.8757, 3.7383, 190.6451
17	given	(-0.7974, 0.0842, 0.5976), (0.0811, 0.9962, -0.0322), (-0.598, 0.0228, -0.8012)	-56.8141, 3.3853, 195.1425
18	given	(0.7987, -0.077, 0.5967), (-0.0752, -0.9968, -0.0278), (0.5969, -0.0226, -0.802)	-147.0885, 16.5546, 250.318
19	given	(-0.7978, 0.0756, 0.5982), (0.0764, 0.9968, -0.0241), (-0.5981, 0.0265, -0.801)	-90.7651, -4.1103, 293.0996

Components

#1: Protein

A B C D E F G H I J K L M N O P Q R S T
3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE / BETA-HYDROXYDECANOYL THIOESTER DEHYDRASE

Details:

Mass: 18768.533 Da / Num. of mol.: 20
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) PSEUDOMONAS AERUGINOSA (bacteria) / Strain: PA01 / Plasmid: PDEST14 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): TUNER / References: UniProt: O33877, EC: 4.2.1.60

#2: Chemical

A-1172 B-1172 C-1172 D-1172 E-1172 F-1172 G-1172 H-1172 I-1172 J-1172 K-1172 L-1172 M-1172 N-1172 O-1172 P-1172 Q-1172 R-1172 S-1172 T-1172
ChemComp-3MQ / (5-thiophen-2-ylisoxazol-3-yl)methanol

Details:

Mass: 181.212 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: C₈H₇NO₂S

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 839 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 3.08 ų/Da / Density % sol: 60 % / Description: NONE
• Crystal grow: pH: 4.5 ; Details: 13% PEG MME 5000, 0.09 M LITHIUM SULPHATE, 0.1 MM SODIUM CITRATE PH 4.5

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: ROTATING ANODE / Type: RIGAKU MICROMAX / Wavelength: 1.54178
• Detector: Type: RIGAKU CCD / Detector: CCD / Date: Jun 11, 2011
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1.54178 Å / Relative weight: 1
• Reflection: Resolution: 2.5→24 Å / Num. obs: 155181 / % possible obs: 96.9 % / Redundancy: 3.4 % / R_merge(I) obs: 0.11 / Net I/σ(I): 13.6
• Reflection shell: Resolution: 2.5→2.54 Å / Redundancy: 2.6 % / R_merge(I) obs: 0.37 / Mean I/σ(I) obs: 2.26 / % possible all: 84.3

Processing

Software

Name	Version	Classification
REFMAC	5.6.0119	refinement
HKL-2000		data reduction
SCALEPACK		data scaling
MOLREP		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4FQ9

4fq9

Resolution: 2.5→23.95 Å / Cor.coef. F_o:F_c: 0.919 / Cor.coef. F_o:F_c free: 0.894 / SU B: 17.525 / SU ML: 0.205 / Cross valid method: THROUGHOUT / ESU R: 0.498 / ESU R Free: 0.292 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.26509	7789	5 %	RANDOM
Rwork	0.23295	-	-	-
obs	0.23456	147156	96.88 %	-

• Solvent computation: Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 48.7 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	0.06 Å2	0 Å2	-0.12 Å2
2-	-	-0.25 Å2	0 Å2
3-	-	-	0.13 Å2

Refinement step

Cycle: LAST / Resolution: 2.5→23.95 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25965	0	240	839	27044

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.019	26830
X-RAY DIFFRACTION	r_bond_other_d	0.006	0.02	18383
X-RAY DIFFRACTION	r_angle_refined_deg	1.335	1.969	36273
X-RAY DIFFRACTION	r_angle_other_deg	1.116	3.001	44301
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.157	5	3331
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	31.741	23.254	1183
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.755	15	4302
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	11.564	15	189
X-RAY DIFFRACTION	r_chiral_restr	0.079	0.2	3864
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	30178
X-RAY DIFFRACTION	r_gen_planes_other	0.005	0.02	5767
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
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
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
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
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
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 / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	6140	0.02
1	2	B	6140	0.02
2	1	A	6119	0.02
2	2	C	6119	0.02
3	1	A	6133	0.03
3	2	D	6133	0.03
4	1	A	6086	0.03
4	2	E	6086	0.03
5	1	A	6113	0.03
5	2	F	6113	0.03
6	1	A	6120	0.02
6	2	G	6120	0.02
7	1	A	6140	0.02
7	2	H	6140	0.02
8	1	A	6135	0.03
8	2	I	6135	0.03
9	1	A	6093	0.03
9	2	J	6093	0.03
10	1	A	6112	0.03
10	2	K	6112	0.03
11	1	A	6126	0.03
11	2	L	6126	0.03
12	1	A	6116	0.02
12	2	M	6116	0.02
13	1	A	6090	0.03
13	2	N	6090	0.03
14	1	A	6109	0.02
14	2	O	6109	0.02
15	1	A	6089	0.03
15	2	P	6089	0.03
16	1	A	6091	0.03
16	2	Q	6091	0.03
17	1	A	6109	0.02
17	2	R	6109	0.02
18	1	A	6105	0.03
18	2	S	6105	0.03
19	1	A	6147	0.02
19	2	T	6147	0.02
20	1	B	6132	0.03
20	2	C	6132	0.03
21	1	B	6249	0.03
21	2	D	6249	0.03
22	1	B	6119	0.03
22	2	E	6119	0.03
23	1	B	6196	0.03
23	2	F	6196	0.03
24	1	B	6118	0.02
24	2	G	6118	0.02
25	1	B	6157	0.02
25	2	H	6157	0.02
26	1	B	6224	0.03
26	2	I	6224	0.03
27	1	B	6126	0.03
27	2	J	6126	0.03
28	1	B	6186	0.04
28	2	K	6186	0.04
29	1	B	6241	0.03
29	2	L	6241	0.03
30	1	B	6131	0.03
30	2	M	6131	0.03
31	1	B	6167	0.03
31	2	N	6167	0.03
32	1	B	6232	0.02
32	2	O	6232	0.02
33	1	B	6193	0.04
33	2	P	6193	0.04
34	1	B	6121	0.03
34	2	Q	6121	0.03
35	1	B	6129	0.01
35	2	R	6129	0.01
36	1	B	6120	0.03
36	2	S	6120	0.03
37	1	B	6145	0.02
37	2	T	6145	0.02
38	1	C	6127	0.04
38	2	D	6127	0.04
39	1	C	6079	0.04
39	2	E	6079	0.04
40	1	C	6102	0.04
40	2	F	6102	0.04
41	1	C	6098	0.02
41	2	G	6098	0.02
42	1	C	6113	0.02
42	2	H	6113	0.02
43	1	C	6129	0.03
43	2	I	6129	0.03
44	1	C	6090	0.03
44	2	J	6090	0.03
45	1	C	6160	0.03
45	2	K	6160	0.03
46	1	C	6122	0.03
46	2	L	6122	0.03
47	1	C	6113	0.02
47	2	M	6113	0.02
48	1	C	6082	0.03
48	2	N	6082	0.03
49	1	C	6099	0.03
49	2	O	6099	0.03
50	1	C	6074	0.04
50	2	P	6074	0.04
51	1	C	6131	0.03
51	2	Q	6131	0.03
52	1	C	6074	0.03
52	2	R	6074	0.03
53	1	C	6080	0.03
53	2	S	6080	0.03
54	1	C	6123	0.02
54	2	T	6123	0.02
55	1	D	6121	0.04
55	2	E	6121	0.04
56	1	D	6199	0.04
56	2	F	6199	0.04
57	1	D	6117	0.03
57	2	G	6117	0.03
58	1	D	6156	0.02
58	2	H	6156	0.02
59	1	D	6222	0.03
59	2	I	6222	0.03
60	1	D	6127	0.04
60	2	J	6127	0.04
61	1	D	6171	0.05
61	2	K	6171	0.05
62	1	D	6233	0.04
62	2	L	6233	0.04
63	1	D	6130	0.03
63	2	M	6130	0.03
64	1	D	6164	0.04
64	2	N	6164	0.04
65	1	D	6220	0.04
65	2	O	6220	0.04
66	1	D	6199	0.04
66	2	P	6199	0.04
67	1	D	6121	0.04
67	2	Q	6121	0.04
68	1	D	6122	0.03
68	2	R	6122	0.03
69	1	D	6119	0.03
69	2	S	6119	0.03
70	1	D	6145	0.03
70	2	T	6145	0.03
71	1	E	6137	0.03
71	2	F	6137	0.03
72	1	E	6068	0.03
72	2	G	6068	0.03
73	1	E	6104	0.02
73	2	H	6104	0.02
74	1	E	6122	0.03
74	2	I	6122	0.03
75	1	E	6125	0.02
75	2	J	6125	0.02
76	1	E	6066	0.05
76	2	K	6066	0.05
77	1	E	6115	0.04
77	2	L	6115	0.04
78	1	E	6146	0.03
78	2	M	6146	0.03
79	1	E	6132	0.03
79	2	N	6132	0.03
80	1	E	6155	0.03
80	2	O	6155	0.03
81	1	E	6125	0.04
81	2	P	6125	0.04
82	1	E	6070	0.04
82	2	Q	6070	0.04
83	1	E	6124	0.03
83	2	R	6124	0.03
84	1	E	6128	0.03
84	2	S	6128	0.03
85	1	E	6090	0.03
85	2	T	6090	0.03
86	1	F	6088	0.03
86	2	G	6088	0.03
87	1	F	6128	0.03
87	2	H	6128	0.03
88	1	F	6194	0.04
88	2	I	6194	0.04
89	1	F	6145	0.03
89	2	J	6145	0.03
90	1	F	6148	0.05
90	2	K	6148	0.05
91	1	F	6181	0.04
91	2	L	6181	0.04
92	1	F	6099	0.04
92	2	M	6099	0.04
93	1	F	6141	0.04
93	2	N	6141	0.04
94	1	F	6167	0.04
94	2	O	6167	0.04
95	1	F	6144	0.04
95	2	P	6144	0.04
96	1	F	6103	0.04
96	2	Q	6103	0.04
97	1	F	6099	0.02
97	2	R	6099	0.02
98	1	F	6092	0.04
98	2	S	6092	0.04
99	1	F	6117	0.03
99	2	T	6117	0.03
100	1	G	6118	0.02
100	2	H	6118	0.02
101	1	G	6118	0.02
101	2	I	6118	0.02
102	1	G	6075	0.03
102	2	J	6075	0.03
103	1	G	6088	0.03
103	2	K	6088	0.03
104	1	G	6106	0.03
104	2	L	6106	0.03
105	1	G	6105	0.02
105	2	M	6105	0.02
106	1	G	6088	0.02
106	2	N	6088	0.02
107	1	G	6091	0.03
107	2	O	6091	0.03
108	1	G	6059	0.04
108	2	P	6059	0.04
109	1	G	6063	0.04
109	2	Q	6063	0.04
110	1	G	6087	0.03
110	2	R	6087	0.03
111	1	G	6084	0.03
111	2	S	6084	0.03
112	1	G	6131	0
112	2	T	6131	0
113	1	H	6156	0.01
113	2	I	6156	0.01
114	1	H	6113	0.02
114	2	J	6113	0.02
115	1	H	6102	0.04
115	2	K	6102	0.04
116	1	H	6145	0.02
116	2	L	6145	0.02
117	1	H	6114	0.02
117	2	M	6114	0.02
118	1	H	6113	0.02
118	2	N	6113	0.02
119	1	H	6126	0.02
119	2	O	6126	0.02
120	1	H	6104	0.03
120	2	P	6104	0.03
121	1	H	6104	0.03
121	2	Q	6104	0.03
122	1	H	6125	0.02
122	2	R	6125	0.02
123	1	H	6126	0.02
123	2	S	6126	0.02
124	1	H	6146	0.02
124	2	T	6146	0.02
125	1	I	6129	0.02
125	2	J	6129	0.02
126	1	I	6176	0.04
126	2	K	6176	0.04
127	1	I	6221	0.03
127	2	L	6221	0.03
128	1	I	6131	0.03
128	2	M	6131	0.03
129	1	I	6174	0.01
129	2	N	6174	0.01
130	1	I	6202	0.03
130	2	O	6202	0.03
131	1	I	6161	0.04
131	2	P	6161	0.04
132	1	I	6118	0.04
132	2	Q	6118	0.04
133	1	I	6124	0.02
133	2	R	6124	0.02
134	1	I	6120	0.03
134	2	S	6120	0.03
135	1	I	6145	0.02
135	2	T	6145	0.02
136	1	J	6073	0.05
136	2	K	6073	0.05
137	1	J	6127	0.03
137	2	L	6127	0.03
138	1	J	6093	0.04
138	2	M	6093	0.04
139	1	J	6086	0.03
139	2	N	6086	0.03
140	1	J	6101	0.03
140	2	O	6101	0.03
141	1	J	6075	0.04
141	2	P	6075	0.04
142	1	J	6115	0.03
142	2	Q	6115	0.03
143	1	J	6076	0.03
143	2	R	6076	0.03
144	1	J	6080	0.03
144	2	S	6080	0.03
145	1	J	6100	0.03
145	2	T	6100	0.03
146	1	K	6160	0.05
146	2	L	6160	0.05
147	1	K	6100	0.04
147	2	M	6100	0.04
148	1	K	6119	0.04
148	2	N	6119	0.04
149	1	K	6150	0.04
149	2	O	6150	0.04
150	1	K	6114	0.05
150	2	P	6114	0.05
151	1	K	6128	0.04
151	2	Q	6128	0.04
152	1	K	6076	0.04
152	2	R	6076	0.04
153	1	K	6068	0.05
153	2	S	6068	0.05
154	1	K	6117	0.03
154	2	T	6117	0.03
155	1	L	6123	0.03
155	2	M	6123	0.03
156	1	L	6165	0.03
156	2	N	6165	0.03
157	1	L	6219	0.03
157	2	O	6219	0.03
158	1	L	6179	0.05
158	2	P	6179	0.05
159	1	L	6106	0.04
159	2	Q	6106	0.04
160	1	L	6109	0.03
160	2	R	6109	0.03
161	1	L	6112	0.03
161	2	S	6112	0.03
162	1	L	6129	0.03
162	2	T	6129	0.03
163	1	M	6141	0.03
163	2	N	6141	0.03
164	1	M	6165	0.03
164	2	O	6165	0.03
165	1	M	6133	0.03
165	2	P	6133	0.03
166	1	M	6073	0.04
166	2	Q	6073	0.04
167	1	M	6139	0.03
167	2	R	6139	0.03
168	1	M	6136	0.03
168	2	S	6136	0.03
169	1	M	6122	0.02
169	2	T	6122	0.02
170	1	N	6201	0.02
170	2	O	6201	0.02
171	1	N	6166	0.04
171	2	P	6166	0.04
172	1	N	6071	0.04
172	2	Q	6071	0.04
173	1	N	6135	0.02
173	2	R	6135	0.02
174	1	N	6135	0.03
174	2	S	6135	0.03
175	1	N	6098	0.02
175	2	T	6098	0.02
176	1	O	6220	0.04
176	2	P	6220	0.04
177	1	O	6092	0.03
177	2	Q	6092	0.03
178	1	O	6154	0
178	2	R	6154	0
179	1	O	6147	0.03
179	2	S	6147	0.03
180	1	O	6113	0.03
180	2	T	6113	0.03
181	1	P	6074	0.03
181	2	Q	6074	0.03
182	1	P	6131	0.02
182	2	R	6131	0.02
183	1	P	6128	0.04
183	2	S	6128	0.04
184	1	P	6089	0.04
184	2	T	6089	0.04
185	1	Q	6074	0.03
185	2	R	6074	0.03
186	1	Q	6071	0.04
186	2	S	6071	0.04
187	1	Q	6091	0.04
187	2	T	6091	0.04
188	1	R	6147	0.03
188	2	S	6147	0.03
189	1	R	6114	0.03
189	2	T	6114	0.03
190	1	S	6116	0.03
190	2	T	6116	0.03

LS refinement shell

Resolution: 2.495→2.559 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.347	509	-
Rwork	0.285	9931	-
obs	-	-	90.95 %

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°2)	L12 (°2)	L13 (°2)	L22 (°2)	L23 (°2)	L33 (°2)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å2)	T12 (Å2)	T13 (Å2)	T22 (Å2)	T23 (Å2)	T33 (Å2)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	5.3804	4.2317	1.5563	3.5447	0.5676	3.0422	-0.5053	0.6652	0.5197	-0.2964	0.3964	0.3299	-0.3634	0.3468	0.1089	0.2173	-0.1121	-0.0128	0.2468	0.1078	0.2861	19.667	18.259	66.968
2	1.4023	-0.2413	0.4327	0.6916	-0.3246	0.6714	-0.0065	0.0709	-0.0165	-0.1665	-0.0141	0.0927	-0.0457	0.146	0.0206	0.1268	-0.0248	0.0209	0.1187	0.01	0.1464	17.489	6.904	71.729
3	1.0382	0.7429	0.6886	2.3253	-0.0402	0.6253	-0.0295	0.0933	-0.0672	0.1127	0.0986	-0.0881	-0.0623	0.0687	-0.0691	0.0423	-0.003	0.0363	0.1384	-0.0299	0.1287	18.789	4.409	77.877
4	4.4551	-0.203	-1.189	3.5645	-0.4019	1.9425	0.0083	-0.2059	0.1706	0.1669	0.0259	0.1946	0.1014	-0.1273	-0.0341	0.037	0.0162	0.0305	0.0822	0.033	0.0972	11.867	9.664	80.467
5	2.7364	1.1658	0.2755	2.4978	0.8302	1.1381	-0.004	-0.1355	0.1166	0.1669	-0.0705	0.108	-0.066	0.0024	0.0745	0.0825	0.0016	0.0203	0.1058	0.0329	0.1068	18.013	6.847	81.738
6	10.372	-0.524	0.8686	0.1441	0.5896	20.3434	-0.0262	0.062	-0.4377	0.0634	-0.0071	-0.2376	0.8346	0.7305	0.0333	0.2644	0.1224	-0.0467	0.2399	-0.0178	0.7482	38.873	-18.097	83.242
7	0.3748	-0.2271	0.2951	0.7779	0.5527	1.1853	0.041	0.0818	0.0172	-0.0973	-0.022	-0.1498	0.0109	0.217	-0.0189	0.0743	0.0442	0.0869	0.2436	0.0349	0.2626	32.93	-6.286	82.513
8	1.9248	0.593	0.7323	3.1013	0.4965	0.9639	-0.0617	-0.0229	-0.1844	0.0898	0.1674	0.2165	0.1291	0.0984	-0.1057	0.0562	0.0245	0.0274	0.1238	-0.0039	0.1002	25.262	-8.741	86.171
9	2.768	2.1682	-0.465	2.9707	-0.4913	4.3775	0.0647	-0.0274	-0.1054	0.2345	0.1451	-0.0632	0.2899	-0.1887	-0.2098	0.0707	0.0409	0.0145	0.1039	0.0098	0.1803	26.722	-10.168	90.561
10	1.7879	-0.5133	0.8753	1.0335	-0.2497	2.1051	0.1106	-0.0882	-0.024	0.1306	-0.0959	0.0287	0.1579	-0.1086	-0.0146	0.1003	0.0079	0.0708	0.1635	-0.0198	0.1296	23.795	-6.727	87.371
11	16.1878	0.1522	-0.361	0.6938	-2.4848	9.2137	0.0367	1.2827	1.3337	0.0113	0.048	0.0225	-0.4069	0.0491	-0.0847	0.4345	-0.184	0.0202	0.1836	0.0863	0.2191	48.603	24.021	164.375
12	0.2926	-0.1308	0.3203	1.185	-0.2821	0.9597	-0.025	0.0772	-0.0242	-0.2005	-0.0373	-0.0389	-0.0292	0.077	0.0624	0.1333	-0.0464	0.0196	0.1256	-0.0063	0.063	50.906	12.459	170.313
13	0.9525	0.7585	0.722	5.0502	0.678	0.6952	-0.0647	0.0771	-0.0339	0.0607	0.159	0.1117	-0.0562	0.1079	-0.0943	0.0639	-0.0159	0.015	0.1107	0.008	0.0635	49.663	15.353	178.578
14	1.7105	0.1722	-0.3031	4.9074	2.3099	2.8298	0.0134	-0.0553	-0.0349	-0.1407	0.2257	-0.1672	-0.238	-0.1322	-0.2391	0.079	0.0013	-0.0086	0.0649	0.0507	0.1001	43.329	11.283	176.523
15	10.3062	3.0529	0.0295	2.0294	-0.2942	0.0843	0.1597	-0.8384	0.2999	0.1885	-0.2288	-0.0378	-0.0499	0.0118	0.0692	0.255	-0.0838	-0.0055	0.3011	-0.0122	0.1727	57.786	22.218	185.561
16	9.8351	0.0284	3.4457	5.8209	1.4362	3.2123	0.7094	-0.2529	-0.7374	-0.3828	-0.3574	0.1861	0.5451	1.2623	-0.352	0.199	0.3067	-0.0067	1.2414	-0.0661	0.2704	71.179	-12.011	183.965
17	1.5093	-0.2631	0.722	0.7462	0.1956	1.3601	0.0192	0.1401	-0.0785	-0.044	-0.0168	-0.0984	0.1799	0.4067	-0.0024	0.1153	0.0573	0.0606	0.1485	0.007	0.1546	65.953	-4.823	181.684
18	0.7632	-0.2638	0.5259	3.9483	-0.1923	0.718	-0.0582	0.0952	-0.1694	-0.127	0.0967	-0.0632	0.0759	0.1244	-0.0384	0.0775	0.024	0.0501	0.1078	-0.0115	0.0754	58.721	0.934	180.992
19	1.3876	1.0938	-0.6182	3.6875	-1.5541	3.9056	-0.1273	-0.0878	-0.0573	-0.073	0.1894	0.0684	0.2801	0.0781	-0.0621	0.0893	0.0419	-0.0409	0.0486	0.0009	0.1131	59.451	0.663	188.679
20	1.4691	-1.3108	0.1341	1.2482	-0.4673	1.6156	-0.0296	0.0322	-0.0784	0.0128	-0.0388	0.0656	0.1077	-0.0088	0.0684	0.0988	0.0285	0.055	0.1444	-0.0041	0.1775	55.652	-0.285	185.769
21	14.894	-0.7087	3.1769	4.5961	-0.6151	16.1197	-0.3355	-0.1653	0.6394	-0.4952	0.422	-0.672	-1.0811	0.6295	-0.0865	0.1651	-0.1534	0.042	0.2189	-0.0255	0.3221	47.575	16.321	105.485
22	0.4088	0.359	-0.1714	0.3585	-0.0422	0.7543	-0.0013	0.0374	0.0338	-0.0124	0.0482	-0.0512	-0.085	0.152	-0.0468	0.0433	-0.0213	-0.0154	0.161	0.0174	0.2302	40.349	7.423	110.646
23	3.3715	-2.6766	0.3977	4.874	-0.0845	2.8026	-0.0493	-0.0684	0.224	0.0804	0.1763	-0.1806	0.013	-0.0651	-0.127	0.0126	-0.0361	0.0035	0.1765	0.0173	0.0846	34.02	2.172	106.24
24	0.4598	0.9619	-0.5159	4.1265	-0.1384	1.1017	-0.0454	0.079	0.0246	0.0759	-0.0213	0.1805	0.1013	-0.0158	0.0667	0.1346	0.031	-0.0097	0.2974	0.0187	0.1935	33.211	-0.661	103.661
25	2.4508	4.5893	2.22	9.231	3.3151	3.192	-0.4341	-0.3263	0.5666	-0.3744	-0.3699	0.98	-1.0417	-0.5844	0.804	0.4637	0.1492	-0.1584	0.4192	-0.0999	0.5282	30.312	15.863	121.43
26	7.4641	-3.8353	-1.7191	1.9853	0.572	7.1358	-0.5241	-0.5126	-0.4777	0.2539	0.2566	0.2344	0.5874	0.5266	0.2675	0.2632	0.0965	0.0011	0.1702	0.0068	0.2476	38.803	-17.994	131.789
27	2.2604	0.4793	-0.5989	0.7085	0.4495	0.9935	0.0718	-0.0599	-0.112	0.099	0.0469	-0.096	0.12	0.1448	-0.1187	0.1683	0.0435	-0.038	0.0935	0.0154	0.1627	33.803	-13.878	127.273
28	0.8759	0.0117	-0.0521	1.3458	-0.0249	0.5468	0.0348	-0.0511	-0.004	0.2064	-0.0409	-0.143	-0.0681	-0.0062	0.0061	0.0891	0.0213	-0.02	0.1188	0.0112	0.1467	34.342	-3.276	124.291
29	3.6345	0.889	-1.661	5.1922	1.0835	2.2383	-0.0905	0.1381	-0.3998	0.0358	0.1932	0.1044	0.2322	-0.3387	-0.1026	0.1508	-0.0272	-0.0352	0.124	0.0835	0.2302	24.696	-11.699	123.075
30	1.3924	-0.502	0.0338	4.0298	2.4405	3.1574	0.1261	0.0703	0.0051	0.0039	-0.13	-0.0077	0.0196	-0.2284	0.0039	0.054	-0.0221	0.0122	0.0846	0.0644	0.1303	29.453	-6.816	119.861
31	10.2179	7.4385	-1.3824	5.4747	-0.3781	9.934	-0.3633	0.4246	0.0168	-0.3927	0.4581	-0.0633	-0.9595	0.83	-0.0948	0.3067	-0.1777	0.0492	0.3513	-0.091	0.3362	79.359	22.793	203.839
32	0.5666	0.2196	0.1714	0.8995	-0.2021	1.3164	-0.0423	0.094	0.0862	0.0244	0.0436	-0.1317	-0.0885	0.1791	-0.0013	0.0803	-0.0273	0.0125	0.1308	0.0181	0.1401	72.241	13.875	209.017
33	1.5594	-0.8012	0.4948	3.1417	0.6505	2.2518	-0.0684	0.0696	0.0512	-0.0368	0.1562	0.0573	0.003	0.1486	-0.0878	0.0719	-0.0136	0.0276	0.1468	0.0059	0.0335	66.117	8.156	204.274
34	6.9641	-5.5869	-2.5414	4.625	2.4883	3.2431	-0.0354	0.3044	-0.0745	-0.0101	-0.1084	0.112	-0.0074	0.0951	0.1439	0.1656	-0.074	-0.0011	0.1734	0.0516	0.1712	65.281	5.312	201.814
35	4.1857	4.2722	5.2359	7.6312	3.9625	7.1384	-0.4622	-0.4957	0.7531	-0.0957	-0.4635	0.8922	-0.7735	-0.6587	0.9257	0.2704	-0.0222	0.0649	0.301	-0.1241	0.3124	62.184	22.35	219.907
36	3.7232	-1.0468	-1.8643	1.8735	-1.846	7.1044	-0.1875	-0.3765	-0.4204	0.246	0.1673	-0.0466	0.3494	0.6127	0.0203	0.2839	0.0887	-0.0607	0.1724	-0.0326	0.1838	71.062	-11.96	229.762
37	0.567	-0.028	-0.1414	1.7541	-0.0756	0.9188	0.0694	-0.0962	-0.0313	0.2224	-0.0513	-0.1558	0.0187	0.0422	-0.0181	0.1369	0.0318	0.0016	0.1108	-0.014	0.0934	66.251	-3.452	226.832
38	1.108	-0.2066	0.0485	1.1208	-0.2139	0.5797	-0.0224	-0.0274	0.1013	0.0995	0.0196	0.0284	0.0026	0.0601	0.0027	0.1374	0.0277	0.0284	0.104	0.0014	0.0377	64.695	2.892	222.158
39	3.1604	3.1772	1.2048	4.964	3.0777	3.5384	-0.1653	0.2092	0.0733	0.0821	0.1939	0.4887	-0.0414	0.0174	-0.0285	0.2304	0.0148	0.0872	0.0878	0.0286	0.3382	56.734	1.229	221.836
40	0.0531	-0.4294	0.2585	8.2965	-1.9944	3.6829	-0.1045	0.0521	-0.0591	-0.5832	-0.2078	0.8206	0.3683	0.3989	0.3123	0.5569	-0.0026	0.0837	0.2902	-0.0856	0.379	65.257	-11.217	207.948
41	5.0708	-3.0677	-1.4694	4.5196	3.5949	17.3982	0.2172	0.0903	0.1001	0.1465	0.1437	0.3971	-0.7367	-0.9781	-0.3609	0.1346	0.1064	0.0549	0.142	0.0799	0.2101	-30.007	19.638	82.98
42	0.3162	-0.1668	-0.4606	0.6203	0.005	1.1658	-0.0244	0.0363	0.016	-0.028	0.0222	0.1191	-0.1148	-0.2079	0.0022	0.0905	0.0275	-0.0277	0.1634	-0.0002	0.1309	-24.483	7.826	82.327
43	0.7812	0.4988	-0.6524	2.5355	-0.3942	1.227	-0.0707	-0.0613	0.1024	0.0447	0.0809	-0.0356	-0.0362	-0.1237	-0.0102	0.0458	0.0308	-0.0057	0.0923	-0.0074	0.0672	-19.706	8.22	86.6
44	0.9097	-0.4987	1.9724	1.2883	1.2976	9.9218	-0.29	0.199	0.4164	-0.0845	0.1198	-0.5682	-1.1645	1.0614	0.1702	0.302	-0.071	-0.0675	0.2682	0.0375	0.4117	-10.8	16.853	92.996
45	4.534	3.0395	-1.5179	4.458	-1.8407	2.4626	0.1191	-0.1749	0.0014	0.3066	-0.1927	-0.2584	-0.1939	0.0447	0.0735	0.0793	0.0437	-0.0071	0.0903	-0.0154	0.1015	-15.152	8.282	86.348
46	29.5254	-3.7831	4.4119	0.7732	0.9867	9.3881	0.3349	0.1246	-1.0405	-0.035	0.0157	0.1277	0.4223	0.275	-0.3506	0.3663	-0.0617	-0.0334	0.1804	-0.0629	0.2132	-8.067	-16.011	65.904
47	0.8011	-0.2832	-0.2551	1.7557	-0.1289	0.7809	-0.06	0.0355	-0.0546	-0.0466	0.0359	-0.0235	0.0413	-0.0581	0.0241	0.0556	-0.0234	0.0141	0.0927	-0.0141	0.028	-10.574	-6.78	73.921
48	2.3867	-0.1928	0.3499	3.5765	-1.5388	0.8944	-0.1126	-0.0497	-0.0635	0.1783	0.2727	-0.0206	-0.0057	-0.0509	-0.1601	0.1378	0.0193	-0.0259	0.1117	-0.045	0.1487	-4.284	-2.143	78.597
49	0.5432	0.3743	-0.228	2.4172	-1.7918	2.3142	0.0923	-0.0854	0.1855	-0.1609	-0.0369	-0.0812	0.1737	0.1948	-0.0554	0.0691	-0.0099	0.0387	0.1443	-0.0203	0.13	-1.431	1.254	78.213
50	0.3184	-1.346	0.1032	5.9958	-0.4795	0.0404	0.0054	-0.0513	-0.0337	0.0415	-0.0433	-0.092	0.0056	0.0117	0.0379	0.2881	-0.0903	0.0204	0.3787	0.1229	0.2417	-17.901	-14.545	87.103
51	0.6777	-0.1194	-0.2949	1.542	-0.1936	1.3394	-0.0422	0.019	0.1235	0.0267	0.0458	0.0184	-0.1299	-0.0821	-0.0037	0.1159	0.0376	-0.0381	0.0961	-0.0146	0.0838	10.718	16.171	183.559
52	13.8227	0.3309	3.2636	0.2947	1.1656	5.0885	0.1603	0.6892	-1.0935	-0.0402	0.0889	-0.0122	0.0959	0.3363	-0.2492	0.3007	-0.0744	-0.0508	0.1499	-0.0324	0.1226	23.922	-9.829	164.391
53	1.1372	-0.4147	0.2001	1.4725	-0.4079	0.8548	-0.056	0.0607	0.0199	-0.1376	-0.0014	-0.0251	0.0928	-0.0387	0.0574	0.109	-0.0194	0.0002	0.0957	-0.003	0.0042	21.313	-0.55	172.282
54	2.1753	-0.9528	0.7105	2.3258	-0.2464	1.5012	-0.0685	-0.1329	-0.0762	0.1035	0.2953	0.1334	0.0697	0.0566	-0.2269	0.1086	0.0051	0.0267	0.0983	-0.0039	0.0751	27.598	3.222	177.907
55	0.4788	0.0701	-0.5069	3.6185	-2.6636	3.8959	-0.1795	-0.0495	0.0888	0.0143	0.0901	-0.3233	-0.033	-0.0091	0.0893	0.1647	-0.0014	0.0053	0.1108	-0.0098	0.0705	29.683	5.913	177.342
56	5.84	-0.3833	0.7175	3.3595	1.0335	0.4724	0.0667	-0.1639	-0.9965	0.6741	0.0362	-0.098	0.1665	-0.0489	-0.1029	0.309	0.0236	-0.0766	0.2025	0.017	0.2509	14.555	-7.958	185.574
57	1.234	2.395	0.5318	5.9355	3.9242	9.1228	0.0266	0.0794	0.0695	-0.0976	0.1799	0.2328	0.5878	-0.412	-0.2065	0.333	-0.1557	-0.0489	0.2798	0.0081	0.3477	-39.265	-14.655	107.17
58	0.3965	0.3561	-0.5758	0.9471	0.1002	2.1918	-0.0188	-0.091	-0.0058	-0.0641	0.0119	0.1116	0.2014	0.0174	0.0069	0.1198	-0.0224	0.0164	0.1734	0.0173	0.1769	-32.421	-11.17	108.327
59	0.5651	0.306	0.0609	2.1108	0.0233	1.1126	-0.0713	0.0468	-0.019	0.06	0.0288	0.0773	-0.002	-0.1136	0.0425	0.0232	0.0023	0.0334	0.11	-0.0062	0.0949	-30.117	-1.818	111.35
60	2.6743	-1.2817	-0.3705	4.0781	0.6653	2.0813	-0.0434	0.0304	-0.2655	0.0933	0.0829	0.0661	0.095	-0.0631	-0.0395	0.0172	-0.0235	0.0194	0.094	-0.0169	0.07	-25.774	-2.303	105.62
61	1.3585	-0.3891	0.6627	3.3491	-2.0794	3.0598	0.0075	0.0379	-0.0365	0.0495	-0.0207	-0.163	0.0584	-0.0052	0.0132	0.0448	-0.0127	0.0228	0.0814	-0.0633	0.0756	-24.039	-4.751	112.352
62	20.8916	1.8008	4.772	0.915	1.9292	4.9589	-0.1975	-0.3973	1.7796	0.2766	-0.089	0.315	-0.0977	-0.1101	0.2865	0.6211	-0.0049	0.3535	0.1943	-0.0593	0.4144	-28.693	19.667	133.371
63	0.3564	-0.1962	0.0458	1.3964	0.3539	0.6196	-0.0021	-0.0258	-0.0078	0.1918	-0.01	0.0907	-0.0656	-0.0759	0.0121	0.1069	0.0102	0.0596	0.135	0.0069	0.0506	-26.651	10.336	125.121
64	1.8325	1.091	-0.5253	5.2118	-0.6622	1.966	0.013	-0.0289	0.1078	0.2085	0.1303	-0.062	0.1135	-0.0082	-0.1432	0.0606	0.0075	-0.0299	0.1208	-0.021	0.0649	-18.904	5.164	125.336
65	1.0605	2.4098	-0.9823	7.2189	-3.3067	3.9832	0.1239	0.1561	-0.1184	0.0671	0.2339	0.0281	0.1925	0.0409	-0.3578	0.1216	0.0235	-0.0169	0.1016	-0.0249	0.1669	-17.309	3.674	125.292
66	1.801	-0.8083	-0.0345	6.479	2.6976	1.1901	-0.0177	0.7761	0.5285	-0.2864	-0.0284	-0.3142	-0.1807	0.1027	0.0461	0.3494	-0.0519	-0.0856	0.3651	0.1552	0.493	-24.798	19.25	109.712
67	3.3563	2.1224	-2.5915	2.3299	1.6845	17.0583	-0.0216	0.1167	0.3587	-0.0537	0.1444	0.6918	1.0622	-0.2455	-0.1228	0.4159	-0.1162	-0.3515	0.2495	0.0846	0.846	-6.97	-8.681	203.816
68	0.2709	0.2847	-0.2301	0.3162	-0.238	1.2133	0.0087	-0.0167	-0.0176	-0.0047	-0.0531	0.0234	0.0309	-0.1825	0.0444	0.1107	-0.0096	-0.0052	0.1751	-0.0401	0.1761	-2.438	2.111	207.896
69	0.3722	0.4076	0.4568	1.4548	-0.2973	1.7393	-0.0579	-0.0316	-0.146	-0.051	0.0702	-0.1173	0.0191	-0.1743	-0.0123	0.0884	-0.002	0.0428	0.0988	-0.0187	0.1403	4.973	2.165	209.633
70	4.0384	-0.7117	0.1849	1.6515	-0.6271	4.5103	0.1303	0.1635	-0.5627	-0.1107	-0.1586	0.1992	0.5498	0.2558	0.0283	0.2117	-0.0064	-0.0078	0.0557	-0.0437	0.1015	9.602	-3.432	205.095
71	1.6098	-0.1442	-0.0166	4.5566	-2.23	2.5919	-0.022	-0.0025	-0.0101	-0.0587	-0.1636	-0.1849	0.1054	-0.0607	0.1856	0.113	-0.0349	0.0328	0.1101	-0.0721	0.0675	7.797	1.916	210.056
72	10.3383	-0.8313	4.0796	5.7145	2.9021	5.8026	-0.1113	-0.4278	0.6186	-0.0009	0.0777	-0.0997	-0.6096	-0.5243	0.0336	0.3519	0.0894	0.0557	0.1498	-0.0047	0.1033	2.965	25.883	231.599
73	0.8621	0.1481	0.3196	1.0544	0.1962	1.0595	-0.0523	-0.053	-0.0764	0.2451	0.0656	0.0076	-0.0938	-0.1024	-0.0133	0.1486	0.0344	0.0231	0.1045	-0.0039	0.0677	5.032	16.175	224.606
74	1.0574	-0.4236	0.4802	3.8499	-1.2067	1.0494	-0.034	-0.1781	-0.0293	0.0625	0.1554	0.0156	0.0461	-0.0849	-0.1214	0.1242	0.04	0.002	0.0893	-0.0095	0.0282	10.179	10.417	222.696
75	2.7655	0.0925	1.3004	3.131	-1.7023	3.1617	-0.1383	0.157	0.2615	-0.2667	0.1052	-0.0568	0.1185	0.2334	0.0331	0.1461	0.0201	0.0229	0.0888	-0.0277	0.0725	15.936	15.721	220.58
76	3.8151	-0.2678	2.039	0.4234	0.0453	2.6195	-0.3752	0.5845	0.4932	-0.3264	-0.1497	-0.3571	-0.1491	0.2166	0.5249	0.3976	0.0337	0.2792	0.2551	0.1259	0.4523	8.015	24.231	209.061
77	12.5101	10.4058	-11.8362	8.6703	-9.8662	11.2304	-1.836	-0.0409	-1.356	-1.9449	0.2945	-1.0294	2.2434	0.1233	1.5415	1.2861	0.2185	-0.3985	0.4937	-0.1106	1.1372	-15.631	-20.416	140.732
78	1.8456	0.5538	0.3256	1.2344	0.1835	0.0749	0.0568	-0.2982	-0.0638	0.2532	-0.0821	0.034	0.0531	-0.0565	0.0253	0.2896	0.0145	0.0321	0.2462	0.0518	0.0868	-6.173	-6.498	145.386
79	2.2618	-0.2835	1.0928	1.3171	-0.4465	1.2647	0.0891	0.0588	-0.2538	-0.17	0.0497	0.0692	0.0605	0.0565	-0.1388	0.1387	0.0063	0.013	0.1377	0.0335	0.0658	-3.044	-6.033	136.73
80	1.9148	-2.2016	0.341	4.0357	0.058	0.212	0.0119	0.0932	0.0681	-0.1159	-0.0944	0.1406	0	-0.0271	0.0825	0.161	-0.0112	0.0106	0.1872	0.0053	0.1202	-7.659	1.156	133.631
81	3.5482	-0.3631	1.0875	0.8471	1.4391	3.4009	0.3552	0.6406	0.0377	-0.0418	-0.1557	-0.1083	0.2774	0.2975	-0.1995	0.5142	0.2116	0.021	0.5688	0.0894	0.4261	10.16	-16.663	136.43
82	7.9118	1.0945	1.344	3.4629	2.0865	2.2386	-0.3133	-0.3113	0.48	0.1745	0.0489	-0.0066	-0.1907	0.0536	0.2644	0.2436	0.0246	-0.0595	0.1599	-0.0438	0.1539	14.9	18.843	147.396
83	1.1133	0.0973	-0.6519	0.3941	-0.0749	1.0718	0.02	-0.1079	0.0784	0.1573	0.0561	-0.1274	-0.0782	-0.0017	-0.0761	0.1925	0.0186	-0.0283	0.1804	0.0191	0.0995	14.369	2.873	143.248
84	2.4103	0.1307	0.7547	5.7726	1.055	0.647	-0.0455	0.0054	0.073	0.1096	0.0977	-0.2021	-0.0861	-0.0781	-0.0523	0.2186	0.0495	0.0193	0.157	0.0294	0.0608	8.772	12.899	136.234
85	1.1704	0.1485	-0.9461	5.3206	-1.4208	2.339	-0.0815	0.0517	0.0421	-0.1418	0.1203	-0.2345	0.0789	0.0297	-0.0388	0.0483	-0.0151	0.0108	0.1132	0.0013	0.0627	15.714	2.93	135.567
86	4.1019	-1.9217	-1.309	5.3942	0.9558	2.4322	0.2625	0.2382	0.696	-0.4615	-0.1872	-0.5718	-0.2605	-0.1051	-0.0753	0.1978	-0.0373	0.002	0.1776	0.0472	0.1631	4.38	10.818	134.551
87	5.5924	-0.4228	1.5975	0.2556	-0.4761	1.0398	0.0273	-0.7371	-0.5529	-0.0233	0.1023	0.0007	0.092	-0.3592	-0.1295	0.3247	-0.034	-0.0127	0.3242	0.1316	0.1552	26.117	-7.806	246.112
88	2.4916	0.6177	0.5846	0.6656	-0.2755	0.9389	-0.058	-0.2009	0.1387	0.0784	0.007	0.1403	0.1553	0.0469	0.0511	0.2776	0.0498	-0.008	0.1566	0.0208	0.1181	26.071	5.639	240.135
89	2.5128	-0.158	1.1395	2.3959	-0.1276	1.2612	0.0355	0.071	-0.2559	-0.0541	0.0846	-0.0122	0.2044	-0.0436	-0.1201	0.1697	0.012	-0.0176	0.1331	0.0237	0.0421	28.454	-0.704	234.367
90	0.6749	0.5987	0.3316	2.5977	-0.0816	0.2464	-0.1333	0.046	-0.0113	-0.1753	0.1305	0.3059	-0.1034	-0.0302	0.0028	0.3171	0.0683	-0.0953	0.2095	-0.0371	0.2178	23.391	8.616	232.437
91	6.5519	-2.8962	3.2669	4.9874	-5.1797	5.3983	0.2753	-0.3789	-0.2668	-0.6509	-0.2849	-0.0597	0.6396	0.2427	0.0096	0.4911	0.0945	-0.0419	0.297	-0.0072	0.2933	41.009	-8.904	233.968
92	42.1737	-14.2566	28.5058	25.2432	13.1275	44.6507	-0.7633	-1.3135	0.4552	-2.1637	0.496	-0.3096	-3.4487	-1.1154	0.2674	0.6563	0.1163	-0.0188	0.4229	0.2186	0.8805	55.781	28.353	239.002
93	1.6492	0.3572	-0.3078	0.6322	-0.2761	0.4944	-0.0738	-0.2499	0.2549	-0.038	0.0261	-0.0894	-0.1344	-0.1406	0.0477	0.2228	0.0515	-0.0219	0.2004	-0.0475	0.1033	46.833	15.977	243.586
94	1.6107	0.0084	0.2143	2.241	0.2968	0.7773	-0.0821	-0.06	0.1006	-0.0166	0.0629	0.032	-0.1478	-0.0685	0.0192	0.1768	0.0455	0.0129	0.146	-0.0089	0.0345	41.922	11.063	237.674
95	1.8065	-0.5445	-0.3339	4.0026	-0.668	2.7807	-0.0102	0.085	0.0907	-0.1058	0.1132	-0.0713	-0.1262	-0.1809	-0.1029	0.1301	0.0155	0.0486	0.1218	-0.0004	0.0844	47.62	11.423	232.218
96	12.9589	-6.191	-5.9009	6.581	6.2434	5.9288	0.1831	0.0788	0.7738	-0.1823	-0.2028	-0.0056	-0.2186	-0.2096	0.0197	0.4945	0.0728	-0.0955	0.1467	0.0413	0.2378	31.413	23.216	234.1

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 21
2	X-RAY DIFFRACTION	2	A	22 - 71
3	X-RAY DIFFRACTION	3	A	72 - 121
4	X-RAY DIFFRACTION	4	A	122 - 146
5	X-RAY DIFFRACTION	5	A	147 - 171
6	X-RAY DIFFRACTION	6	B	2 - 14
7	X-RAY DIFFRACTION	7	B	15 - 86
8	X-RAY DIFFRACTION	8	B	87 - 118
9	X-RAY DIFFRACTION	9	B	119 - 141
10	X-RAY DIFFRACTION	10	B	142 - 171
11	X-RAY DIFFRACTION	11	C	2 - 14
12	X-RAY DIFFRACTION	12	C	15 - 86
13	X-RAY DIFFRACTION	13	C	87 - 118
14	X-RAY DIFFRACTION	14	C	119 - 158
15	X-RAY DIFFRACTION	15	C	159 - 171
16	X-RAY DIFFRACTION	16	D	2 - 10
17	X-RAY DIFFRACTION	17	D	11 - 66
18	X-RAY DIFFRACTION	18	D	67 - 111
19	X-RAY DIFFRACTION	19	D	112 - 141
20	X-RAY DIFFRACTION	20	D	142 - 171
21	X-RAY DIFFRACTION	21	E	2 - 14
22	X-RAY DIFFRACTION	22	E	15 - 109
23	X-RAY DIFFRACTION	23	E	110 - 140
24	X-RAY DIFFRACTION	24	E	141 - 159
25	X-RAY DIFFRACTION	25	E	160 - 171
26	X-RAY DIFFRACTION	26	F	2 - 18
27	X-RAY DIFFRACTION	27	F	19 - 50
28	X-RAY DIFFRACTION	28	F	51 - 121
29	X-RAY DIFFRACTION	29	F	122 - 144
30	X-RAY DIFFRACTION	30	F	145 - 171
31	X-RAY DIFFRACTION	31	G	2 - 14
32	X-RAY DIFFRACTION	32	G	15 - 109
33	X-RAY DIFFRACTION	33	G	110 - 141
34	X-RAY DIFFRACTION	34	G	142 - 159
35	X-RAY DIFFRACTION	35	G	160 - 171
36	X-RAY DIFFRACTION	36	H	2 - 19
37	X-RAY DIFFRACTION	37	H	20 - 66
38	X-RAY DIFFRACTION	38	H	67 - 131
39	X-RAY DIFFRACTION	39	H	132 - 160
40	X-RAY DIFFRACTION	40	H	161 - 171
41	X-RAY DIFFRACTION	41	I	2 - 15
42	X-RAY DIFFRACTION	42	I	16 - 83
43	X-RAY DIFFRACTION	43	I	84 - 129
44	X-RAY DIFFRACTION	44	I	130 - 146
45	X-RAY DIFFRACTION	45	I	147 - 171
46	X-RAY DIFFRACTION	46	J	2 - 14
47	X-RAY DIFFRACTION	47	J	15 - 109
48	X-RAY DIFFRACTION	48	J	110 - 140
49	X-RAY DIFFRACTION	49	J	141 - 159
50	X-RAY DIFFRACTION	50	J	160 - 171
51	X-RAY DIFFRACTION	51	K	2 - 171
52	X-RAY DIFFRACTION	52	L	2 - 14
53	X-RAY DIFFRACTION	53	L	15 - 108
54	X-RAY DIFFRACTION	54	L	109 - 138
55	X-RAY DIFFRACTION	55	L	139 - 158
56	X-RAY DIFFRACTION	56	L	159 - 171
57	X-RAY DIFFRACTION	57	M	2 - 17
58	X-RAY DIFFRACTION	58	M	18 - 50
59	X-RAY DIFFRACTION	59	M	51 - 113
60	X-RAY DIFFRACTION	60	M	114 - 147
61	X-RAY DIFFRACTION	61	M	148 - 171
62	X-RAY DIFFRACTION	62	N	2 - 14
63	X-RAY DIFFRACTION	63	N	15 - 109
64	X-RAY DIFFRACTION	64	N	110 - 136
65	X-RAY DIFFRACTION	65	N	139 - 160
66	X-RAY DIFFRACTION	66	N	161 - 171
67	X-RAY DIFFRACTION	67	O	2 - 14
68	X-RAY DIFFRACTION	68	O	15 - 77
69	X-RAY DIFFRACTION	69	O	78 - 121
70	X-RAY DIFFRACTION	70	O	122 - 144
71	X-RAY DIFFRACTION	71	O	145 - 171
72	X-RAY DIFFRACTION	72	P	2 - 14
73	X-RAY DIFFRACTION	73	P	15 - 100
74	X-RAY DIFFRACTION	74	P	101 - 131
75	X-RAY DIFFRACTION	75	P	132 - 158
76	X-RAY DIFFRACTION	76	P	159 - 171
77	X-RAY DIFFRACTION	77	Q	2 - 6
78	X-RAY DIFFRACTION	78	Q	7 - 76
79	X-RAY DIFFRACTION	79	Q	77 - 140
80	X-RAY DIFFRACTION	80	Q	141 - 160
81	X-RAY DIFFRACTION	81	Q	161 - 171
82	X-RAY DIFFRACTION	82	R	2 - 28
83	X-RAY DIFFRACTION	83	R	29 - 84
84	X-RAY DIFFRACTION	84	R	85 - 112
85	X-RAY DIFFRACTION	85	R	113 - 152
86	X-RAY DIFFRACTION	86	R	153 - 171
87	X-RAY DIFFRACTION	87	S	2 - 38
88	X-RAY DIFFRACTION	88	S	39 - 88
89	X-RAY DIFFRACTION	89	S	89 - 141
90	X-RAY DIFFRACTION	90	S	142 - 158
91	X-RAY DIFFRACTION	91	S	159 - 171
92	X-RAY DIFFRACTION	92	T	2 - 6
93	X-RAY DIFFRACTION	93	T	7 - 71
94	X-RAY DIFFRACTION	94	T	72 - 121
95	X-RAY DIFFRACTION	95	T	122 - 158
96	X-RAY DIFFRACTION	96	T	159 - 171