PDB-6fps: Crystal structure of 4-oxalocrotonate tautomerase triple mutant L...

Basic information

• Entry: Database: PDB / ID: 6fps
• Title: Crystal structure of 4-oxalocrotonate tautomerase triple mutant L8Y/M45Y/F50A
• Components: 2-hydroxymuconate tautomerase
• Keywords: ISOMERASE / 2-hydroxymuconate tautomerase

Function / homology

Function:

xylene catabolic process / 2-hydroxymuconate tautomerase / toluene catabolic process / isomerase activity

Domain/homology:

4-oxalocrotonate tautomerase, Pseudomonas-type / 4-oxalocrotonate tautomerase / Tautomerase enzyme / Macrophage Migration Inhibitory Factor / Macrophage Migration Inhibitory Factor / Tautomerase/MIF superfamily / 2-Layer Sandwich / Alpha Beta

Component:

PHOSPHATE ION / 2-hydroxymuconate tautomerase

• Biological species: Pseudomonas putida (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.9 Å
• Authors: Pijning, T. / Thunnissen, A.M.W.H.

Funding support

Netherlands, 2items

Organization	Grant number	Country
European Research Council - European Union Horizon 2020 research and innovation Programme	635595	Netherlands
European Research Council - European Union Horizon 2020 research and innovation Programme	713483	Netherlands

• Citation: Journal: ACS Catal / Year: 2019; Title: Enantioselective Synthesis of Pharmaceutically Active gamma-Aminobutyric Acids Using a Tailor-Made Artificial Michaelase in One-Pot Cascade Reactions.; Authors: Biewenga, L. / Saravanan, T. / Kunzendorf, A. / van der Meer, J.Y. / Pijning, T. / Tepper, P.G. / van Merkerk, R. / Charnock, S.J. / Thunnissen, A.W.H. / Poelarends, G.J.

History

Deposition	Feb 12, 2018	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 6, 2019	Provider: repository / Type: Initial release
Revision 1.1	Jan 17, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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: 2-hydroxymuconate tautomerase

B: 2-hydroxymuconate tautomerase

C: 2-hydroxymuconate tautomerase

D: 2-hydroxymuconate tautomerase

E: 2-hydroxymuconate tautomerase

F: 2-hydroxymuconate tautomerase

G: 2-hydroxymuconate tautomerase

H: 2-hydroxymuconate tautomerase

I: 2-hydroxymuconate tautomerase

J: 2-hydroxymuconate tautomerase

K: 2-hydroxymuconate tautomerase

L: 2-hydroxymuconate tautomerase

M: 2-hydroxymuconate tautomerase

N: 2-hydroxymuconate tautomerase

O: 2-hydroxymuconate tautomerase

P: 2-hydroxymuconate tautomerase

Q: 2-hydroxymuconate tautomerase

R: 2-hydroxymuconate tautomerase

hetero molecules

Summary:

• 123 kDa, 18 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	123,086	20
Polymers	122,899	18
Non-polymers	187	2
Water	6,143	341

1

A: 2-hydroxymuconate tautomerase

B: 2-hydroxymuconate tautomerase

C: 2-hydroxymuconate tautomerase

D: 2-hydroxymuconate tautomerase

E: 2-hydroxymuconate tautomerase

F: 2-hydroxymuconate tautomerase

Summary:

• defined by author&software
• Evidence: light scattering
• 41 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	40,966	6
Polymers	40,966	6
Non-polymers	0	0
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	12780 Å2
ΔGint	-63 kcal/mol
Surface area	14670 Å2
Method	PISA

2

G: 2-hydroxymuconate tautomerase

H: 2-hydroxymuconate tautomerase

I: 2-hydroxymuconate tautomerase

J: 2-hydroxymuconate tautomerase

K: 2-hydroxymuconate tautomerase

L: 2-hydroxymuconate tautomerase

Summary:

• defined by author&software
• Evidence: light scattering
• 41 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	40,966	6
Polymers	40,966	6
Non-polymers	0	0
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	12750 Å2
ΔGint	-57 kcal/mol
Surface area	14860 Å2
Method	PISA

3

M: 2-hydroxymuconate tautomerase

N: 2-hydroxymuconate tautomerase

O: 2-hydroxymuconate tautomerase

P: 2-hydroxymuconate tautomerase

Q: 2-hydroxymuconate tautomerase

R: 2-hydroxymuconate tautomerase

hetero molecules

Summary:

• defined by author&software
• Evidence: light scattering
• 41.2 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,153	8
Polymers	40,966	6
Non-polymers	187	2
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	12820 Å2
ΔGint	-62 kcal/mol
Surface area	15370 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	90.046, 99.509, 118.275
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P212121

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	B
2	18	C
1	19	B
2	19	D
1	20	B
2	20	E
1	21	B
2	21	F
1	22	B
2	22	G
1	23	B
2	23	H
1	24	B
2	24	I
1	25	B
2	25	J
1	26	B
2	26	K
1	27	B
2	27	L
1	28	B
2	28	M
1	29	B
2	29	N
1	30	B
2	30	O
1	31	B
2	31	P
1	32	B
2	32	Q
1	33	B
2	33	R
1	34	C
2	34	D
1	35	C
2	35	E
1	36	C
2	36	F
1	37	C
2	37	G
1	38	C
2	38	H
1	39	C
2	39	I
1	40	C
2	40	J
1	41	C
2	41	K
1	42	C
2	42	L
1	43	C
2	43	M
1	44	C
2	44	N
1	45	C
2	45	O
1	46	C
2	46	P
1	47	C
2	47	Q
1	48	C
2	48	R
1	49	D
2	49	E
1	50	D
2	50	F
1	51	D
2	51	G
1	52	D
2	52	H
1	53	D
2	53	I
1	54	D
2	54	J
1	55	D
2	55	K
1	56	D
2	56	L
1	57	D
2	57	M
1	58	D
2	58	N
1	59	D
2	59	O
1	60	D
2	60	P
1	61	D
2	61	Q
1	62	D
2	62	R
1	63	E
2	63	F
1	64	E
2	64	G
1	65	E
2	65	H
1	66	E
2	66	I
1	67	E
2	67	J
1	68	E
2	68	K
1	69	E
2	69	L
1	70	E
2	70	M
1	71	E
2	71	N
1	72	E
2	72	O
1	73	E
2	73	P
1	74	E
2	74	Q
1	75	E
2	75	R
1	76	F
2	76	G
1	77	F
2	77	H
1	78	F
2	78	I
1	79	F
2	79	J
1	80	F
2	80	K
1	81	F
2	81	L
1	82	F
2	82	M
1	83	F
2	83	N
1	84	F
2	84	O
1	85	F
2	85	P
1	86	F
2	86	Q
1	87	F
2	87	R
1	88	G
2	88	H
1	89	G
2	89	I
1	90	G
2	90	J
1	91	G
2	91	K
1	92	G
2	92	L
1	93	G
2	93	M
1	94	G
2	94	N
1	95	G
2	95	O
1	96	G
2	96	P
1	97	G
2	97	Q
1	98	G
2	98	R
1	99	H
2	99	I
1	100	H
2	100	J
1	101	H
2	101	K
1	102	H
2	102	L
1	103	H
2	103	M
1	104	H
2	104	N
1	105	H
2	105	O
1	106	H
2	106	P
1	107	H
2	107	Q
1	108	H
2	108	R
1	109	I
2	109	J
1	110	I
2	110	K
1	111	I
2	111	L
1	112	I
2	112	M
1	113	I
2	113	N
1	114	I
2	114	O
1	115	I
2	115	P
1	116	I
2	116	Q
1	117	I
2	117	R
1	118	J
2	118	K
1	119	J
2	119	L
1	120	J
2	120	M
1	121	J
2	121	N
1	122	J
2	122	O
1	123	J
2	123	P
1	124	J
2	124	Q
1	125	J
2	125	R
1	126	K
2	126	L
1	127	K
2	127	M
1	128	K
2	128	N
1	129	K
2	129	O
1	130	K
2	130	P
1	131	K
2	131	Q
1	132	K
2	132	R
1	133	L
2	133	M
1	134	L
2	134	N
1	135	L
2	135	O
1	136	L
2	136	P
1	137	L
2	137	Q
1	138	L
2	138	R
1	139	M
2	139	N
1	140	M
2	140	O
1	141	M
2	141	P
1	142	M
2	142	Q
1	143	M
2	143	R
1	144	N
2	144	O
1	145	N
2	145	P
1	146	N
2	146	Q
1	147	N
2	147	R
1	148	O
2	148	P
1	149	O
2	149	Q
1	150	O
2	150	R
1	151	P
2	151	Q
1	152	P
2	152	R
1	153	Q
2	153	R

NCS domain segments:

Component-ID: _ / Beg auth comp-ID: PRO / Beg label comp-ID: PRO / Refine code: _

Dom-ID	Ens-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ALA	ALA	A	A	1 - 57	1 - 57
2	1	ALA	ALA	B	B	1 - 57	1 - 57
1	2	LYS	LYS	A	A	1 - 59	1 - 59
2	2	LYS	LYS	C	C	1 - 59	1 - 59
1	3	LYS	LYS	A	A	1 - 59	1 - 59
2	3	LYS	LYS	D	D	1 - 59	1 - 59
1	4	SER	SER	A	A	1 - 58	1 - 58
2	4	SER	SER	E	E	1 - 58	1 - 58
1	5	ALA	ALA	A	A	1 - 57	1 - 57
2	5	ALA	ALA	F	F	1 - 57	1 - 57
1	6	SER	SER	A	A	1 - 58	1 - 58
2	6	SER	SER	G	G	1 - 58	1 - 58
1	7	LYS	LYS	A	A	1 - 59	1 - 59
2	7	LYS	LYS	H	H	1 - 59	1 - 59
1	8	LYS	LYS	A	A	1 - 59	1 - 59
2	8	LYS	LYS	I	I	1 - 59	1 - 59
1	9	SER	SER	A	A	1 - 58	1 - 58
2	9	SER	SER	J	J	1 - 58	1 - 58
1	10	LYS	LYS	A	A	1 - 59	1 - 59
2	10	LYS	LYS	K	K	1 - 59	1 - 59
1	11	ALA	ALA	A	A	1 - 57	1 - 57
2	11	ALA	ALA	L	L	1 - 57	1 - 57
1	12	LYS	LYS	A	A	1 - 59	1 - 59
2	12	LYS	LYS	M	M	1 - 59	1 - 59
1	13	SER	SER	A	A	1 - 58	1 - 58
2	13	SER	SER	N	N	1 - 58	1 - 58
1	14	ALA	ALA	A	A	1 - 57	1 - 57
2	14	ALA	ALA	O	O	1 - 57	1 - 57
1	15	SER	SER	A	A	1 - 58	1 - 58
2	15	SER	SER	P	P	1 - 58	1 - 58
1	16	SER	SER	A	A	1 - 58	1 - 58
2	16	SER	SER	Q	Q	1 - 58	1 - 58
1	17	ALA	ALA	A	A	1 - 57	1 - 57
2	17	ALA	ALA	R	R	1 - 57	1 - 57
1	18	ALA	ALA	B	B	1 - 57	1 - 57
2	18	ALA	ALA	C	C	1 - 57	1 - 57
1	19	ALA	ALA	B	B	1 - 57	1 - 57
2	19	ALA	ALA	D	D	1 - 57	1 - 57
1	20	ALA	ALA	B	B	1 - 57	1 - 57
2	20	ALA	ALA	E	E	1 - 57	1 - 57
1	21	SER	SER	B	B	1 - 58	1 - 58
2	21	SER	SER	F	F	1 - 58	1 - 58
1	22	ALA	ALA	B	B	1 - 57	1 - 57
2	22	ALA	ALA	G	G	1 - 57	1 - 57
1	23	ALA	ALA	B	B	1 - 57	1 - 57
2	23	ALA	ALA	H	H	1 - 57	1 - 57
1	24	ALA	ALA	B	B	1 - 57	1 - 57
2	24	ALA	ALA	I	I	1 - 57	1 - 57
1	25	ALA	ALA	B	B	1 - 57	1 - 57
2	25	ALA	ALA	J	J	1 - 57	1 - 57
1	26	ALA	ALA	B	B	1 - 57	1 - 57
2	26	ALA	ALA	K	K	1 - 57	1 - 57
1	27	SER	SER	B	B	1 - 58	1 - 58
2	27	SER	SER	L	L	1 - 58	1 - 58
1	28	ALA	ALA	B	B	1 - 57	1 - 57
2	28	ALA	ALA	M	M	1 - 57	1 - 57
1	29	ALA	ALA	B	B	1 - 57	1 - 57
2	29	ALA	ALA	N	N	1 - 57	1 - 57
1	30	SER	SER	B	B	1 - 58	1 - 58
2	30	SER	SER	O	O	1 - 58	1 - 58
1	31	ALA	ALA	B	B	1 - 57	1 - 57
2	31	ALA	ALA	P	P	1 - 57	1 - 57
1	32	ALA	ALA	B	B	1 - 57	1 - 57
2	32	ALA	ALA	Q	Q	1 - 57	1 - 57
1	33	SER	SER	B	B	1 - 58	1 - 58
2	33	SER	SER	R	R	1 - 58	1 - 58
1	34	LYS	LYS	C	C	1 - 59	1 - 59
2	34	LYS	LYS	D	D	1 - 59	1 - 59
1	35	SER	SER	C	C	1 - 58	1 - 58
2	35	SER	SER	E	E	1 - 58	1 - 58
1	36	ALA	ALA	C	C	1 - 57	1 - 57
2	36	ALA	ALA	F	F	1 - 57	1 - 57
1	37	SER	SER	C	C	1 - 58	1 - 58
2	37	SER	SER	G	G	1 - 58	1 - 58
1	38	LYS	LYS	C	C	1 - 59	1 - 59
2	38	LYS	LYS	H	H	1 - 59	1 - 59
1	39	LYS	LYS	C	C	1 - 59	1 - 59
2	39	LYS	LYS	I	I	1 - 59	1 - 59
1	40	SER	SER	C	C	1 - 58	1 - 58
2	40	SER	SER	J	J	1 - 58	1 - 58
1	41	LYS	LYS	C	C	1 - 59	1 - 59
2	41	LYS	LYS	K	K	1 - 59	1 - 59
1	42	ALA	ALA	C	C	1 - 57	1 - 57
2	42	ALA	ALA	L	L	1 - 57	1 - 57
1	43	LYS	LYS	C	C	1 - 59	1 - 59
2	43	LYS	LYS	M	M	1 - 59	1 - 59
1	44	SER	SER	C	C	1 - 58	1 - 58
2	44	SER	SER	N	N	1 - 58	1 - 58
1	45	ALA	ALA	C	C	1 - 57	1 - 57
2	45	ALA	ALA	O	O	1 - 57	1 - 57
1	46	SER	SER	C	C	1 - 58	1 - 58
2	46	SER	SER	P	P	1 - 58	1 - 58
1	47	SER	SER	C	C	1 - 58	1 - 58
2	47	SER	SER	Q	Q	1 - 58	1 - 58
1	48	ALA	ALA	C	C	1 - 57	1 - 57
2	48	ALA	ALA	R	R	1 - 57	1 - 57
1	49	SER	SER	D	D	1 - 58	1 - 58
2	49	SER	SER	E	E	1 - 58	1 - 58
1	50	ALA	ALA	D	D	1 - 57	1 - 57
2	50	ALA	ALA	F	F	1 - 57	1 - 57
1	51	SER	SER	D	D	1 - 58	1 - 58
2	51	SER	SER	G	G	1 - 58	1 - 58
1	52	LYS	LYS	D	D	1 - 59	1 - 59
2	52	LYS	LYS	H	H	1 - 59	1 - 59
1	53	LYS	LYS	D	D	1 - 59	1 - 59
2	53	LYS	LYS	I	I	1 - 59	1 - 59
1	54	SER	SER	D	D	1 - 58	1 - 58
2	54	SER	SER	J	J	1 - 58	1 - 58
1	55	LYS	LYS	D	D	1 - 59	1 - 59
2	55	LYS	LYS	K	K	1 - 59	1 - 59
1	56	ALA	ALA	D	D	1 - 57	1 - 57
2	56	ALA	ALA	L	L	1 - 57	1 - 57
1	57	LYS	LYS	D	D	1 - 59	1 - 59
2	57	LYS	LYS	M	M	1 - 59	1 - 59
1	58	SER	SER	D	D	1 - 58	1 - 58
2	58	SER	SER	N	N	1 - 58	1 - 58
1	59	ALA	ALA	D	D	1 - 57	1 - 57
2	59	ALA	ALA	O	O	1 - 57	1 - 57
1	60	SER	SER	D	D	1 - 58	1 - 58
2	60	SER	SER	P	P	1 - 58	1 - 58
1	61	SER	SER	D	D	1 - 58	1 - 58
2	61	SER	SER	Q	Q	1 - 58	1 - 58
1	62	ALA	ALA	D	D	1 - 57	1 - 57
2	62	ALA	ALA	R	R	1 - 57	1 - 57
1	63	ALA	ALA	E	E	1 - 57	1 - 57
2	63	ALA	ALA	F	F	1 - 57	1 - 57
1	64	VAL	VAL	E	E	1 - 60	1 - 60
2	64	VAL	VAL	G	G	1 - 60	1 - 60
1	65	SER	SER	E	E	1 - 58	1 - 58
2	65	SER	SER	H	H	1 - 58	1 - 58
1	66	SER	SER	E	E	1 - 58	1 - 58
2	66	SER	SER	I	I	1 - 58	1 - 58
1	67	VAL	VAL	E	E	1 - 60	1 - 60
2	67	VAL	VAL	J	J	1 - 60	1 - 60
1	68	SER	SER	E	E	1 - 58	1 - 58
2	68	SER	SER	K	K	1 - 58	1 - 58
1	69	ALA	ALA	E	E	1 - 57	1 - 57
2	69	ALA	ALA	L	L	1 - 57	1 - 57
1	70	SER	SER	E	E	1 - 58	1 - 58
2	70	SER	SER	M	M	1 - 58	1 - 58
1	71	LYS	LYS	E	E	1 - 59	1 - 59
2	71	LYS	LYS	N	N	1 - 59	1 - 59
1	72	ALA	ALA	E	E	1 - 57	1 - 57
2	72	ALA	ALA	O	O	1 - 57	1 - 57
1	73	LYS	LYS	E	E	1 - 59	1 - 59
2	73	LYS	LYS	P	P	1 - 59	1 - 59
1	74	LYS	LYS	E	E	1 - 59	1 - 59
2	74	LYS	LYS	Q	Q	1 - 59	1 - 59
1	75	ALA	ALA	E	E	1 - 57	1 - 57
2	75	ALA	ALA	R	R	1 - 57	1 - 57
1	76	ALA	ALA	F	F	1 - 57	1 - 57
2	76	ALA	ALA	G	G	1 - 57	1 - 57
1	77	ALA	ALA	F	F	1 - 57	1 - 57
2	77	ALA	ALA	H	H	1 - 57	1 - 57
1	78	ALA	ALA	F	F	1 - 57	1 - 57
2	78	ALA	ALA	I	I	1 - 57	1 - 57
1	79	ALA	ALA	F	F	1 - 57	1 - 57
2	79	ALA	ALA	J	J	1 - 57	1 - 57
1	80	ALA	ALA	F	F	1 - 57	1 - 57
2	80	ALA	ALA	K	K	1 - 57	1 - 57
1	81	SER	SER	F	F	1 - 58	1 - 58
2	81	SER	SER	L	L	1 - 58	1 - 58
1	82	ALA	ALA	F	F	1 - 57	1 - 57
2	82	ALA	ALA	M	M	1 - 57	1 - 57
1	83	ALA	ALA	F	F	1 - 57	1 - 57
2	83	ALA	ALA	N	N	1 - 57	1 - 57
1	84	SER	SER	F	F	1 - 58	1 - 58
2	84	SER	SER	O	O	1 - 58	1 - 58
1	85	ALA	ALA	F	F	1 - 57	1 - 57
2	85	ALA	ALA	P	P	1 - 57	1 - 57
1	86	ALA	ALA	F	F	1 - 57	1 - 57
2	86	ALA	ALA	Q	Q	1 - 57	1 - 57
1	87	SER	SER	F	F	1 - 58	1 - 58
2	87	SER	SER	R	R	1 - 58	1 - 58
1	88	SER	SER	G	G	1 - 58	1 - 58
2	88	SER	SER	H	H	1 - 58	1 - 58
1	89	SER	SER	G	G	1 - 58	1 - 58
2	89	SER	SER	I	I	1 - 58	1 - 58
1	90	VAL	VAL	G	G	1 - 60	1 - 60
2	90	VAL	VAL	J	J	1 - 60	1 - 60
1	91	SER	SER	G	G	1 - 58	1 - 58
2	91	SER	SER	K	K	1 - 58	1 - 58
1	92	ALA	ALA	G	G	1 - 57	1 - 57
2	92	ALA	ALA	L	L	1 - 57	1 - 57
1	93	SER	SER	G	G	1 - 58	1 - 58
2	93	SER	SER	M	M	1 - 58	1 - 58
1	94	LYS	LYS	G	G	1 - 59	1 - 59
2	94	LYS	LYS	N	N	1 - 59	1 - 59
1	95	ALA	ALA	G	G	1 - 57	1 - 57
2	95	ALA	ALA	O	O	1 - 57	1 - 57
1	96	LYS	LYS	G	G	1 - 59	1 - 59
2	96	LYS	LYS	P	P	1 - 59	1 - 59
1	97	LYS	LYS	G	G	1 - 59	1 - 59
2	97	LYS	LYS	Q	Q	1 - 59	1 - 59
1	98	ALA	ALA	G	G	1 - 57	1 - 57
2	98	ALA	ALA	R	R	1 - 57	1 - 57
1	99	LYS	LYS	H	H	1 - 59	1 - 59
2	99	LYS	LYS	I	I	1 - 59	1 - 59
1	100	SER	SER	H	H	1 - 58	1 - 58
2	100	SER	SER	J	J	1 - 58	1 - 58
1	101	LYS	LYS	H	H	1 - 59	1 - 59
2	101	LYS	LYS	K	K	1 - 59	1 - 59
1	102	ALA	ALA	H	H	1 - 57	1 - 57
2	102	ALA	ALA	L	L	1 - 57	1 - 57
1	103	LYS	LYS	H	H	1 - 59	1 - 59
2	103	LYS	LYS	M	M	1 - 59	1 - 59
1	104	SER	SER	H	H	1 - 58	1 - 58
2	104	SER	SER	N	N	1 - 58	1 - 58
1	105	ALA	ALA	H	H	1 - 57	1 - 57
2	105	ALA	ALA	O	O	1 - 57	1 - 57
1	106	SER	SER	H	H	1 - 58	1 - 58
2	106	SER	SER	P	P	1 - 58	1 - 58
1	107	SER	SER	H	H	1 - 58	1 - 58
2	107	SER	SER	Q	Q	1 - 58	1 - 58
1	108	ALA	ALA	H	H	1 - 57	1 - 57
2	108	ALA	ALA	R	R	1 - 57	1 - 57
1	109	SER	SER	I	I	1 - 58	1 - 58
2	109	SER	SER	J	J	1 - 58	1 - 58
1	110	LYS	LYS	I	I	1 - 59	1 - 59
2	110	LYS	LYS	K	K	1 - 59	1 - 59
1	111	ALA	ALA	I	I	1 - 57	1 - 57
2	111	ALA	ALA	L	L	1 - 57	1 - 57
1	112	LYS	LYS	I	I	1 - 59	1 - 59
2	112	LYS	LYS	M	M	1 - 59	1 - 59
1	113	SER	SER	I	I	1 - 58	1 - 58
2	113	SER	SER	N	N	1 - 58	1 - 58
1	114	ALA	ALA	I	I	1 - 57	1 - 57
2	114	ALA	ALA	O	O	1 - 57	1 - 57
1	115	SER	SER	I	I	1 - 58	1 - 58
2	115	SER	SER	P	P	1 - 58	1 - 58
1	116	SER	SER	I	I	1 - 58	1 - 58
2	116	SER	SER	Q	Q	1 - 58	1 - 58
1	117	ALA	ALA	I	I	1 - 57	1 - 57
2	117	ALA	ALA	R	R	1 - 57	1 - 57
1	118	SER	SER	J	J	1 - 58	1 - 58
2	118	SER	SER	K	K	1 - 58	1 - 58
1	119	ALA	ALA	J	J	1 - 57	1 - 57
2	119	ALA	ALA	L	L	1 - 57	1 - 57
1	120	SER	SER	J	J	1 - 58	1 - 58
2	120	SER	SER	M	M	1 - 58	1 - 58
1	121	LYS	LYS	J	J	1 - 59	1 - 59
2	121	LYS	LYS	N	N	1 - 59	1 - 59
1	122	ALA	ALA	J	J	1 - 57	1 - 57
2	122	ALA	ALA	O	O	1 - 57	1 - 57
1	123	LYS	LYS	J	J	1 - 59	1 - 59
2	123	LYS	LYS	P	P	1 - 59	1 - 59
1	124	LYS	LYS	J	J	1 - 59	1 - 59
2	124	LYS	LYS	Q	Q	1 - 59	1 - 59
1	125	ALA	ALA	J	J	1 - 57	1 - 57
2	125	ALA	ALA	R	R	1 - 57	1 - 57
1	126	ALA	ALA	K	K	1 - 57	1 - 57
2	126	ALA	ALA	L	L	1 - 57	1 - 57
1	127	LYS	LYS	K	K	1 - 59	1 - 59
2	127	LYS	LYS	M	M	1 - 59	1 - 59
1	128	SER	SER	K	K	1 - 58	1 - 58
2	128	SER	SER	N	N	1 - 58	1 - 58
1	129	ALA	ALA	K	K	1 - 57	1 - 57
2	129	ALA	ALA	O	O	1 - 57	1 - 57
1	130	SER	SER	K	K	1 - 58	1 - 58
2	130	SER	SER	P	P	1 - 58	1 - 58
1	131	SER	SER	K	K	1 - 58	1 - 58
2	131	SER	SER	Q	Q	1 - 58	1 - 58
1	132	ALA	ALA	K	K	1 - 57	1 - 57
2	132	ALA	ALA	R	R	1 - 57	1 - 57
1	133	ALA	ALA	L	L	1 - 57	1 - 57
2	133	ALA	ALA	M	M	1 - 57	1 - 57
1	134	ALA	ALA	L	L	1 - 57	1 - 57
2	134	ALA	ALA	N	N	1 - 57	1 - 57
1	135	SER	SER	L	L	1 - 58	1 - 58
2	135	SER	SER	O	O	1 - 58	1 - 58
1	136	ALA	ALA	L	L	1 - 57	1 - 57
2	136	ALA	ALA	P	P	1 - 57	1 - 57
1	137	ALA	ALA	L	L	1 - 57	1 - 57
2	137	ALA	ALA	Q	Q	1 - 57	1 - 57
1	138	SER	SER	L	L	1 - 58	1 - 58
2	138	SER	SER	R	R	1 - 58	1 - 58
1	139	SER	SER	M	M	1 - 58	1 - 58
2	139	SER	SER	N	N	1 - 58	1 - 58
1	140	ALA	ALA	M	M	1 - 57	1 - 57
2	140	ALA	ALA	O	O	1 - 57	1 - 57
1	141	SER	SER	M	M	1 - 58	1 - 58
2	141	SER	SER	P	P	1 - 58	1 - 58
1	142	SER	SER	M	M	1 - 58	1 - 58
2	142	SER	SER	Q	Q	1 - 58	1 - 58
1	143	ALA	ALA	M	M	1 - 57	1 - 57
2	143	ALA	ALA	R	R	1 - 57	1 - 57
1	144	ALA	ALA	N	N	1 - 57	1 - 57
2	144	ALA	ALA	O	O	1 - 57	1 - 57
1	145	ARG	ARG	N	N	1 - 62	1 - 62
2	145	ARG	ARG	P	P	1 - 62	1 - 62
1	146	ARG	ARG	N	N	1 - 62	1 - 62
2	146	ARG	ARG	Q	Q	1 - 62	1 - 62
1	147	ALA	ALA	N	N	1 - 57	1 - 57
2	147	ALA	ALA	R	R	1 - 57	1 - 57
1	148	ALA	ALA	O	O	1 - 57	1 - 57
2	148	ALA	ALA	P	P	1 - 57	1 - 57
1	149	ALA	ALA	O	O	1 - 57	1 - 57
2	149	ALA	ALA	Q	Q	1 - 57	1 - 57
1	150	SER	SER	O	O	1 - 58	1 - 58
2	150	SER	SER	R	R	1 - 58	1 - 58
1	151	ARG	ARG	P	P	1 - 62	1 - 62
2	151	ARG	ARG	Q	Q	1 - 62	1 - 62
1	152	ALA	ALA	P	P	1 - 57	1 - 57
2	152	ALA	ALA	R	R	1 - 57	1 - 57
1	153	ALA	ALA	Q	Q	1 - 57	1 - 57
2	153	ALA	ALA	R	R	1 - 57	1 - 57

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

Components

#1: Protein

A B C D E F G H I J K L M N O P Q R
2-hydroxymuconate tautomerase / 4-oxalocrotonate tautomerase / 4-OT

Details:

Mass: 6827.736 Da / Num. of mol.: 18 / Mutation: L8Y, M45Y, F50A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas putida (bacteria) / Gene: xylH / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q01468, 2-hydroxymuconate tautomerase

#2: Chemical

P-101 ChemComp-PO4 / PHOSPHATE ION

Details:

Mass: 94.971 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: PO₄

#3: Chemical

P-102 ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL

Details:

Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 341 / 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: 2.16 ų/Da / Density % sol: 42.94 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7 ; Details: 18% (w/v) PEG 3350, 0.2 M sodium formate, 0.1 M bistris-propane HCl, pH 7.0

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: PETRA III, DESY / Beamline: P11 / Wavelength: 1.033216 Å
• Detector: Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Sep 18, 2017
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1.033216 Å / Relative weight: 1
• Reflection: Resolution: 1.9→45.86 Å / Num. obs: 84372 / % possible obs: 100 % / Redundancy: 8.1 % / CC_1/2: 0.999 / R_merge(I) obs: 0.086 / R_pim(I) all: 0.032 / R_rim(I) all: 0.092 / Net I/σ(I): 14.2 / Num. measured all: 685428 / Scaling rejects: 75

Reflection shell

Diffraction-ID: 1 / Redundancy: 7.7 %

Resolution (Å)	Rmerge(I) obs	Num. unique obs	CC1/2	Rpim(I) all	Rrim(I) all	% possible all
1.9-1.93	1.526	4417	0.742	0.586	1.637	100
10.05-45.86	0.025	661	1	0.009	0.027	99.2

Phasing

• Phasing: Method: molecular replacement

Phasing MR

Model details: Phaser MODE: MR_AUTO

	Highest resolution	Lowest resolution
Rotation	1.9 Å	45.86 Å
Translation	1.9 Å	45.86 Å

Processing

Software

Name	Version	Classification	NB
XDS		data reduction
Aimless	0.5.32	data scaling
PHASER	2.7.17	phasing
REFMAC	5.8.0210	refinement
PDB_EXTRACT	3.24	data extraction

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB: 4X19

4x19

Resolution: 1.9→45.86 Å / Cor.coef. F_o:F_c: 0.957 / Cor.coef. F_o:F_c free: 0.956 / SU B: 8.982 / SU ML: 0.124 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.168 / ESU R Free: 0.141
Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2224	4096	4.9 %	RANDOM
Rwork	0.2005	-	-	-
obs	0.2016	80195	99.99 %	-

• Solvent computation: Ion probe radii: 0.7 Å / Shrinkage radii: 0.7 Å / VDW probe radii: 1 Å

Displacement parameters

B_iso max: 119.65 Ų / B_iso mean: 39.268 Ų / B_iso min: 15.24 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	0.04 Å2	-0 Å2	-0 Å2
2-	-	-0.95 Å2	0 Å2
3-	-	-	0.91 Å2

Refinement step

Cycle: final / Resolution: 1.9→45.86 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8166	0	11	341	8518
Biso mean	-	-	52.2	38.74	-
Num. residues	-	-	-	-	1069

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.019	8401
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	8160
X-RAY DIFFRACTION	r_angle_refined_deg	1.637	1.97	11332
X-RAY DIFFRACTION	r_angle_other_deg	0.847	3	18909
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.685	5	1087
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.622	23.579	366
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.749	15	1554
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.691	15	81
X-RAY DIFFRACTION	r_chiral_restr	0.103	0.2	1328
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	9278
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1595

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	1564	0.06
1	2	B	1564	0.06
2	1	A	1582	0.08
2	2	C	1582	0.08
3	1	A	1619	0.05
3	2	D	1619	0.05
4	1	A	1577	0.06
4	2	E	1577	0.06
5	1	A	1552	0.07
5	2	F	1552	0.07
6	1	A	1579	0.09
6	2	G	1579	0.09
7	1	A	1616	0.07
7	2	H	1616	0.07
8	1	A	1614	0.07
8	2	I	1614	0.07
9	1	A	1585	0.06
9	2	J	1585	0.06
10	1	A	1611	0.06
10	2	K	1611	0.06
11	1	A	1512	0.07
11	2	L	1512	0.07
12	1	A	1593	0.08
12	2	M	1593	0.08
13	1	A	1562	0.09
13	2	N	1562	0.09
14	1	A	1545	0.08
14	2	O	1545	0.08
15	1	A	1572	0.06
15	2	P	1572	0.06
16	1	A	1548	0.07
16	2	Q	1548	0.07
17	1	A	1529	0.08
17	2	R	1529	0.08
18	1	B	1518	0.08
18	2	C	1518	0.08
19	1	B	1560	0.04
19	2	D	1560	0.04
20	1	B	1544	0.06
20	2	E	1544	0.06
21	1	B	1619	0.04
21	2	F	1619	0.04
22	1	B	1539	0.08
22	2	G	1539	0.08
23	1	B	1560	0.05
23	2	H	1560	0.05
24	1	B	1552	0.07
24	2	I	1552	0.07
25	1	B	1570	0.04
25	2	J	1570	0.04
26	1	B	1539	0.06
26	2	K	1539	0.06
27	1	B	1556	0.06
27	2	L	1556	0.06
28	1	B	1536	0.07
28	2	M	1536	0.07
29	1	B	1545	0.07
29	2	N	1545	0.07
30	1	B	1590	0.05
30	2	O	1590	0.05
31	1	B	1540	0.06
31	2	P	1540	0.06
32	1	B	1519	0.06
32	2	Q	1519	0.06
33	1	B	1567	0.07
33	2	R	1567	0.07
34	1	C	1577	0.08
34	2	D	1577	0.08
35	1	C	1536	0.08
35	2	E	1536	0.08
36	1	C	1529	0.08
36	2	F	1529	0.08
37	1	C	1552	0.09
37	2	G	1552	0.09
38	1	C	1594	0.07
38	2	H	1594	0.07
39	1	C	1597	0.07
39	2	I	1597	0.07
40	1	C	1545	0.08
40	2	J	1545	0.08
41	1	C	1574	0.07
41	2	K	1574	0.07
42	1	C	1521	0.06
42	2	L	1521	0.06
43	1	C	1566	0.09
43	2	M	1566	0.09
44	1	C	1586	0.06
44	2	N	1586	0.06
45	1	C	1528	0.08
45	2	O	1528	0.08
46	1	C	1556	0.07
46	2	P	1556	0.07
47	1	C	1538	0.07
47	2	Q	1538	0.07
48	1	C	1534	0.07
48	2	R	1534	0.07
49	1	D	1568	0.06
49	2	E	1568	0.06
50	1	D	1569	0.06
50	2	F	1569	0.06
51	1	D	1578	0.09
51	2	G	1578	0.09
52	1	D	1648	0.05
52	2	H	1648	0.05
53	1	D	1618	0.07
53	2	I	1618	0.07
54	1	D	1600	0.04
54	2	J	1600	0.04
55	1	D	1594	0.06
55	2	K	1594	0.06
56	1	D	1532	0.06
56	2	L	1532	0.06
57	1	D	1612	0.07
57	2	M	1612	0.07
58	1	D	1591	0.07
58	2	N	1591	0.07
59	1	D	1575	0.07
59	2	O	1575	0.07
60	1	D	1581	0.05
60	2	P	1581	0.05
61	1	D	1554	0.06
61	2	Q	1554	0.06
62	1	D	1551	0.07
62	2	R	1551	0.07
63	1	E	1529	0.07
63	2	F	1529	0.07
64	1	E	1605	0.09
64	2	G	1605	0.09
65	1	E	1542	0.07
65	2	H	1542	0.07
66	1	E	1564	0.06
66	2	I	1564	0.06
67	1	E	1617	0.06
67	2	J	1617	0.06
68	1	E	1565	0.04
68	2	K	1565	0.04
69	1	E	1491	0.07
69	2	L	1491	0.07
70	1	E	1554	0.06
70	2	M	1554	0.06
71	1	E	1554	0.09
71	2	N	1554	0.09
72	1	E	1509	0.08
72	2	O	1509	0.08
73	1	E	1581	0.06
73	2	P	1581	0.06
74	1	E	1553	0.06
74	2	Q	1553	0.06
75	1	E	1501	0.08
75	2	R	1501	0.08
76	1	F	1528	0.09
76	2	G	1528	0.09
77	1	F	1548	0.06
77	2	H	1548	0.06
78	1	F	1540	0.07
78	2	I	1540	0.07
79	1	F	1572	0.05
79	2	J	1572	0.05
80	1	F	1525	0.07
80	2	K	1525	0.07
81	1	F	1569	0.06
81	2	L	1569	0.06
82	1	F	1526	0.08
82	2	M	1526	0.08
83	1	F	1551	0.06
83	2	N	1551	0.06
84	1	F	1584	0.06
84	2	O	1584	0.06
85	1	F	1537	0.06
85	2	P	1537	0.06
86	1	F	1514	0.06
86	2	Q	1514	0.06
87	1	F	1574	0.06
87	2	R	1574	0.06
88	1	G	1575	0.09
88	2	H	1575	0.09
89	1	G	1597	0.07
89	2	I	1597	0.07
90	1	G	1613	0.1
90	2	J	1613	0.1
91	1	G	1578	0.07
91	2	K	1578	0.07
92	1	G	1493	0.1
92	2	L	1493	0.1
93	1	G	1574	0.08
93	2	M	1574	0.08
94	1	G	1587	0.1
94	2	N	1587	0.1
95	1	G	1544	0.09
95	2	O	1544	0.09
96	1	G	1594	0.08
96	2	P	1594	0.08
97	1	G	1579	0.08
97	2	Q	1579	0.08
98	1	G	1533	0.09
98	2	R	1533	0.09
99	1	H	1620	0.06
99	2	I	1620	0.06
100	1	H	1582	0.05
100	2	J	1582	0.05
101	1	H	1598	0.05
101	2	K	1598	0.05
102	1	H	1514	0.07
102	2	L	1514	0.07
103	1	H	1598	0.08
103	2	M	1598	0.08
104	1	H	1586	0.06
104	2	N	1586	0.06
105	1	H	1569	0.05
105	2	O	1569	0.05
106	1	H	1582	0.04
106	2	P	1582	0.04
107	1	H	1555	0.05
107	2	Q	1555	0.05
108	1	H	1546	0.06
108	2	R	1546	0.06
109	1	I	1577	0.06
109	2	J	1577	0.06
110	1	I	1623	0.04
110	2	K	1623	0.04
111	1	I	1510	0.07
111	2	L	1510	0.07
112	1	I	1609	0.06
112	2	M	1609	0.06
113	1	I	1577	0.07
113	2	N	1577	0.07
114	1	I	1559	0.06
114	2	O	1559	0.06
115	1	I	1581	0.05
115	2	P	1581	0.05
116	1	I	1560	0.06
116	2	Q	1560	0.06
117	1	I	1549	0.07
117	2	R	1549	0.07
118	1	J	1581	0.06
118	2	K	1581	0.06
119	1	J	1548	0.06
119	2	L	1548	0.06
120	1	J	1589	0.07
120	2	M	1589	0.07
121	1	J	1622	0.08
121	2	N	1622	0.08
122	1	J	1582	0.06
122	2	O	1582	0.06
123	1	J	1623	0.06
123	2	P	1623	0.06
124	1	J	1588	0.07
124	2	Q	1588	0.07
125	1	J	1552	0.07
125	2	R	1552	0.07
126	1	K	1491	0.07
126	2	L	1491	0.07
127	1	K	1583	0.06
127	2	M	1583	0.06
128	1	K	1541	0.07
128	2	N	1541	0.07
129	1	K	1524	0.06
129	2	O	1524	0.06
130	1	K	1562	0.04
130	2	P	1562	0.04
131	1	K	1542	0.05
131	2	Q	1542	0.05
132	1	K	1511	0.07
132	2	R	1511	0.07
133	1	L	1510	0.08
133	2	M	1510	0.08
134	1	L	1531	0.06
134	2	N	1531	0.06
135	1	L	1541	0.08
135	2	O	1541	0.08
136	1	L	1515	0.06
136	2	P	1515	0.06
137	1	L	1501	0.06
137	2	Q	1501	0.06
138	1	L	1547	0.07
138	2	R	1547	0.07
139	1	M	1568	0.09
139	2	N	1568	0.09
140	1	M	1569	0.08
140	2	O	1569	0.08
141	1	M	1574	0.08
141	2	P	1574	0.08
142	1	M	1556	0.08
142	2	Q	1556	0.08
143	1	M	1558	0.08
143	2	R	1558	0.08
144	1	N	1576	0.07
144	2	O	1576	0.07
145	1	N	1697	0.1
145	2	P	1697	0.1
146	1	N	1692	0.09
146	2	Q	1692	0.09
147	1	N	1572	0.07
147	2	R	1572	0.07
148	1	O	1545	0.06
148	2	P	1545	0.06
149	1	O	1523	0.06
149	2	Q	1523	0.06
150	1	O	1596	0.05
150	2	R	1596	0.05
151	1	P	1700	0.05
151	2	Q	1700	0.05
152	1	P	1544	0.06
152	2	R	1544	0.06
153	1	Q	1513	0.06
153	2	R	1513	0.06

LS refinement shell

Resolution: 1.9→1.949 Å / R_factor R_free error: 0 / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.316	307	-
Rwork	0.316	5870	-
all	-	6177	-
obs	-	-	99.98 %

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	3.3203	1.9113	-1.3116	4.6431	-0.5324	3.4873	-0.2161	0.1406	-0.286	-0.2742	0.0162	-0.1611	0.1689	0.0748	0.1999	0.0382	0.0212	0.0226	0.0953	-0.0326	0.0427	3.566	-3.326	-48.858
2	2.4784	-0.7268	-0.5135	3.1015	-0.0971	4.9677	-0.0917	-0.1808	0.0263	0.1946	-0.0483	-0.002	0.0294	-0.0296	0.1399	0.0316	-0.0156	0.0084	0.1016	-0.0404	0.042	2.11	-3.114	-37.588
3	2.2482	-1.1719	-0.2223	3.0119	-0.5615	2.243	0.1136	0.2371	0.029	-0.3241	-0.1373	0.2201	-0.197	-0.2237	0.0237	0.1058	-0.0128	-0.0334	0.1667	-0.0477	0.0554	-12.635	9.306	-50.238
4	2.4568	0.8175	-0.0158	2.3156	1.293	3.4306	0.0084	-0.1008	0.0042	0.0123	-0.007	0.0331	-0.0324	-0.1735	-0.0014	0.067	-0.0258	-0.0267	0.111	-0.0068	0.0169	-12.304	11.928	-38.82
5	3.1668	0.3863	-0.0954	1.7637	0.06	2.9394	-0.0158	0.2008	0.1971	-0.1152	0.0209	-0.0544	-0.3112	0.2907	-0.0051	0.1496	-0.0598	0.0038	0.1412	-0.0163	0.0253	6.404	17.14	-50.377
6	1.8451	0.2107	0.1568	2.4144	1.4774	3.2431	0.0011	-0.0456	0.0172	-0.022	-0.0061	-0.0256	-0.4829	0.0886	0.005	0.1102	-0.0329	0.0081	0.1241	-0.0283	0.0179	7.585	17.046	-38.866
7	2.3611	-1.8375	0.6859	5.2986	-1.3375	2.5561	-0.0279	-0.2482	0.0996	0.4346	0.0604	-0.1896	-0.304	0.0722	-0.0325	0.0902	-0.0245	-0.0093	0.1387	-0.0288	0.0146	-36.208	-2.707	-19.496
8	3.2815	0.2975	1.6905	1.7871	-0.3272	3.762	0.0384	0.075	0.1054	-0.0367	-0.0069	-0.0263	-0.1503	0.0281	-0.0315	0.0569	0.008	0.0045	0.096	-0.0258	0.0164	-38.544	-0.995	-30.984
9	2.2969	1.1343	-0.8744	2.475	-0.7269	3.9119	0.048	-0.0489	0.0949	-0.0136	0.0359	0.2561	0.2224	-0.6331	-0.0839	0.1239	-0.0044	-0.0075	0.2689	0.0237	0.0294	-54.383	-12.783	-19.608
10	3.0122	-1.045	0.3201	2.4146	0.3959	4.7954	0.0398	-0.06	-0.0731	0.0885	-0.0206	0.1392	0.0013	-0.5844	-0.0192	0.0798	-0.0292	0.01	0.2166	0.0151	0.01	-54.448	-14.438	-31.481
11	5.4336	-0.205	-1.4392	2.0273	-0.0518	4.2087	-0.0332	-0.2726	-0.3033	0.2551	-0.0434	-0.1371	0.1966	0.3311	0.0766	0.0967	-0.0264	-0.0338	0.137	0.0441	0.0368	-36.509	-23.326	-20.698
12	1.8266	0.6673	-0.7791	4.0926	-0.392	3.9288	0.0108	0.0255	-0.0033	-0.1106	-0.067	-0.1242	0.052	0.1572	0.0563	0.0433	-0.0125	-0.0218	0.1385	0.0233	0.0243	-35.491	-21.927	-32.143
13	1.5243	0.4708	0.0646	2.6744	-0.7606	3.1677	0.0362	-0.1856	-0.064	0.0442	-0.0851	-0.1334	-0.1695	0.2894	0.0489	0.0535	-0.0285	-0.0035	0.1374	-0.008	0.012	9.273	15.285	0.487
14	2.9269	-1.1762	-0.3702	1.6247	-0.1748	2.8109	0.0191	0.0337	0.1	-0.0153	-0.0071	-0.1995	0.0029	0.3778	-0.0119	0.0706	-0.0561	-0.0025	0.1151	-0.0136	0.035	7.994	17.412	-11.923
15	4.1388	1.1399	0.3899	1.5619	0.3981	2.4282	-0.1058	-0.1284	0.2016	0.0087	0.0434	0.1206	-0.036	-0.1772	0.0623	0.0455	-0.0247	-0.0039	0.0745	-0.0011	0.0139	-11.721	17.712	-0.397
16	0.9857	0.0407	0.0101	3.9783	-0.0308	1.8097	0.0231	0.0301	0.0383	-0.1069	-0.0202	0.2	-0.0443	-0.092	-0.0028	0.0256	-0.0384	-0.0028	0.0987	-0.0064	0.0128	-12.775	14.834	-12.097
17	3.1404	-1.3955	-0.2323	2.1321	-0.3659	1.4407	-0.103	-0.0315	-0.2372	0.0988	0.0844	-0.0002	0.2779	0.1255	0.0186	0.0919	-0.0232	-0.0005	0.1772	-0.0129	0.0264	-4.663	-1.161	1.434
18	4.5884	1.276	-0.5992	2.0285	-0.0654	3.2253	0.0376	-0.1372	-0.1747	-0.0561	-0.0418	-0.0531	0.2013	-0.0817	0.0041	0.0529	0.0079	-0.0073	0.1356	0.0006	0.0075	-1.929	-2.114	-10.239

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 59
2	X-RAY DIFFRACTION	2	B	1 - 58
3	X-RAY DIFFRACTION	3	C	1 - 59
4	X-RAY DIFFRACTION	4	D	1 - 59
5	X-RAY DIFFRACTION	5	E	1 - 60
6	X-RAY DIFFRACTION	6	F	1 - 58
7	X-RAY DIFFRACTION	7	G	1 - 60
8	X-RAY DIFFRACTION	8	H	1 - 59
9	X-RAY DIFFRACTION	9	I	1 - 59
10	X-RAY DIFFRACTION	10	J	1 - 60
11	X-RAY DIFFRACTION	11	K	1 - 59
12	X-RAY DIFFRACTION	12	L	1 - 58
13	X-RAY DIFFRACTION	13	M	1 - 59
14	X-RAY DIFFRACTION	14	N	1 - 62
15	X-RAY DIFFRACTION	15	O	1 - 58
16	X-RAY DIFFRACTION	16	P	1 - 62
17	X-RAY DIFFRACTION	17	Q	1 - 62
18	X-RAY DIFFRACTION	18	R	1 - 58