PDB-4x19: Crystal structure of native 4-OT from Pseudomonas putida mt-2 at ...

ID or keywords:

Entry

Database: PDB / ID: 4x19

Title

Crystal structure of native 4-OT from Pseudomonas putida mt-2 at 1.94 Angstrom

Components

2-hydroxymuconate tautomerase

Keywords

ISOMERASE / 4-Oxalocrotonate tautomerase / beta-alpha-beta structural motif / tautomerase superfamily

Function / homology

Function and homology information

xylene catabolic process / 2-hydroxymuconate tautomerase / toluene catabolic process / isomerase activity
Similarity search - Function

Biological species

Pseudomonas putida (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.944 Å

Authors

Thunnissen, A.M.W.H. / Poddar, H.

Funding support

1items

Citation

Journal: Chembiochem / Year: 2015
Title: Evidence for the Formation of an Enamine Species during Aldol and Michael-type Addition Reactions Promiscuously Catalyzed by 4-Oxalocrotonate Tautomerase.
Authors: Poddar, H. / Rahimi, M. / Geertsema, E.M. / Thunnissen, A.M. / Poelarends, G.J.

History

Deposition	Nov 24, 2014	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Mar 11, 2015	Provider: repository / Type: Initial release
Revision 1.1	Mar 25, 2015	Group: Database references
Revision 1.2	Jan 10, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...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 ..._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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4x19.cif.gz	335.8 KB	Display	PDBx/mmCIF format
PDB format	pdb4x19.ent.gz	278.7 KB	Display	PDB format
PDBx/mmJSON format	4x19.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4x19_validation.pdf.gz	615.8 KB	Display	wwPDB validaton report
Full document	4x19_full_validation.pdf.gz	620.2 KB	Display
Data in XML	4x19_validation.xml.gz	53.8 KB	Display
Data in CIF	4x19_validation.cif.gz	80.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/x1/4x19 ftp://data.pdbj.org/pub/pdb/validation_reports/x1/4x19	HTTPS FTP

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Related structure data

Related structure data	4x1cC 1bjpS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5cln-3 6ghw-2 5cln-4 1bjp-2 4x1c-3 6ghw-1 5cln-5 3gac-2 5clo-3 6vvw-5 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

4x1cC

1bjpS

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#130 - Oct 2010 Riboswitches similarity (1)

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

S: 2-hydroxymuconate tautomerase

T: 2-hydroxymuconate tautomerase

U: 2-hydroxymuconate tautomerase

V: 2-hydroxymuconate tautomerase

W: 2-hydroxymuconate tautomerase

X: 2-hydroxymuconate tautomerase

Y: 2-hydroxymuconate tautomerase

Z: 2-hydroxymuconate tautomerase

a: 2-hydroxymuconate tautomerase

b: 2-hydroxymuconate tautomerase

c: 2-hydroxymuconate tautomerase

d: 2-hydroxymuconate tautomerase

hetero molecules

205 kDa, 30 polymers
Search similar-shape structures of this assembly by Omokage search (details)

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

hetero molecules

defined by author&software
41.1 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

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

defined by author&software
40.9 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

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

defined by author&software
40.9 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

S: 2-hydroxymuconate tautomerase

T: 2-hydroxymuconate tautomerase

U: 2-hydroxymuconate tautomerase

V: 2-hydroxymuconate tautomerase

W: 2-hydroxymuconate tautomerase

X: 2-hydroxymuconate tautomerase

defined by author&software
40.9 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

Y: 2-hydroxymuconate tautomerase

Z: 2-hydroxymuconate tautomerase

a: 2-hydroxymuconate tautomerase

b: 2-hydroxymuconate tautomerase

c: 2-hydroxymuconate tautomerase

d: 2-hydroxymuconate tautomerase

defined by author&software
40.9 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	58.480, 88.816, 169.877
Angle α, β, γ (deg.)	90.000, 94.510, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: PRO / Beg label comp-ID: PRO

Dom-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	ALA	ALA	chain A	A	A	1 - 57	1 - 57
2	LEU	LEU	chain B	B	B	1 - 56	1 - 56
3	ALA	ALA	chain C	C	C	1 - 57	1 - 57
4	ALA	ALA	chain D	D	D	1 - 57	1 - 57
5	ALA	ALA	chain E	E	E	1 - 57	1 - 57
6	ALA	ALA	chain F	F	F	1 - 57	1 - 57
7	ALA	ALA	chain G	G	G	1 - 57	1 - 57
8	ALA	ALA	chain H	H	H	1 - 57	1 - 57
9	ALA	ALA	chain I	I	I	1 - 57	1 - 57
10	ALA	ALA	chain J	J	J	1 - 57	1 - 57
11	ALA	ALA	chain K	K	K	1 - 57	1 - 57
12	ARG	ARG	chain L	L	L	1 - 62	1 - 62
13	ALA	ALA	chain M	M	M	1 - 57	1 - 57
14	ALA	ALA	chain N	N	N	1 - 57	1 - 57
15	ALA	ALA	chain O	O	O	1 - 57	1 - 57
16	ALA	ALA	chain P	P	P	1 - 57	1 - 57
17	ALA	ALA	chain Q	Q	Q	1 - 57	1 - 57
18	ALA	ALA	chain R	R	R	1 - 57	1 - 57
19	LEU	LEU	chain S	S	S	1 - 56	1 - 56
20	ALA	ALA	chain T	T	T	1 - 57	1 - 57
21	ALA	ALA	chain U	U	U	1 - 57	1 - 57
22	SER	SER	chain V	V	V	1 - 58	1 - 58
23	ALA	ALA	chain W	W	W	1 - 57	1 - 57
24	ALA	ALA	chain X	X	X	1 - 57	1 - 57
25	ALA	ALA	chain Y	Y	Y	1 - 57	1 - 57
26	ALA	ALA	chain Z	Z	Z	1 - 57	1 - 57
27	LEU	LEU	chain a	a	AA	1 - 56	1 - 56
28	ALA	ALA	chain b	b	BA	1 - 57	1 - 57
29	ALA	ALA	chain c	c	CA	1 - 57	1 - 57
30	ALA	ALA	chain d	d	DA	1 - 57	1 - 57

Details

The biological unit is a hexamer. There are 5 hexamers in the asymmetric unit.

#1: Protein	... 2-hydroxymuconate tautomerase / 4-oxalocrotonate tautomerase / 4-OT Mass: 6821.838 Da / Num. of mol.: 30 / Fragment: UNP residues 2-263 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas putida (bacteria) / Gene: xylH / Plasmid: pET-20b(+) / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q01468, 2-hydroxymuconate tautomerase
#2: Chemical	ChemComp-NCO / COBALT HEXAMMINE(III) Mass: 161.116 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: CoH₁₈N₆
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 449 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.15 Å³/Da / Density % sol: 42.76 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: Hexaamine cobalt chloride, Bis-Tris Propane, 20% PEG3350

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.987 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Jul 21, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.987 Å / Relative weight: 1
Reflection	Resolution: 1.9→48.7 Å / Num. obs: 118466 / % possible obs: 93 % / Redundancy: 3.4 % / R_merge(I) obs: 0.12 / Net I/σ(I): 5.2
Reflection shell	Resolution: 1.94→2.05 Å / Mean I/σ(I) obs: 1.9 / % possible all: 96.3

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Processing

Software

Name	Version	Classification
SCALA		data scaling
PHENIX		refinement
PDB_EXTRACT	3.15	data extraction
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1BJP

1bjp

Resolution: 1.944→48.7 Å / SU ML: 0.34 / Cross valid method: FREE R-VALUE / σ(F): 0.66 / Phase error: 34.16 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2894	11362	5.02 %	Random selection
R_work	0.2484	214861	-	-
obs	0.2504	226223	90.28 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso max: 180.49 Å² / B_iso mean: 38.9495 Å² / B_iso min: 11.54 Å²

Refinement step

Cycle: final / Resolution: 1.944→48.7 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13025	0	7	449	13481
B_iso mean	-	-	75.56	36.44	-
Num. residues	-	-	-	-	1713

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	13185
X-RAY DIFFRACTION	f_angle_d	0.994	17719
X-RAY DIFFRACTION	f_chiral_restr	0.042	2138
X-RAY DIFFRACTION	f_plane_restr	0.005	2263
X-RAY DIFFRACTION	f_dihedral_angle_d	11.462	5056

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	2	B	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	3	C	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	4	D	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	5	E	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	6	F	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	7	G	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	8	H	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	9	I	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	10	J	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	11	K	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	12	L	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	13	M	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	14	N	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	15	O	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	16	P	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	17	Q	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	18	R	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	19	S	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	20	T	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	21	U	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	22	V	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	23	W	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	24	X	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	25	Y	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	26	Z	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	27	a	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	28	b	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	29	c	8201	X-RAY DIFFRACTION	9.165	TORSIONAL
1	30	d	8201	X-RAY DIFFRACTION	9.165	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 29

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.9445-1.9666	0.4194	359	0.3994	6194	6553	78
1.9666-1.9897	0.3596	382	0.3098	7666	8048	97
1.9897-2.014	0.3624	413	0.2997	7866	8279	97
2.014-2.0395	0.3506	409	0.2948	7579	7988	97
2.0395-2.0663	0.3543	445	0.3007	7730	8175	97
2.0663-2.0946	0.3635	397	0.2982	7605	8002	96
2.0946-2.1245	0.3419	461	0.3011	7605	8066	97
2.1245-2.1563	0.3748	367	0.2946	7651	8018	96
2.1563-2.1899	0.3687	422	0.3037	7519	7941	96
2.1899-2.2258	0.3679	289	0.2968	5682	5971	80
2.2642-2.3054	0.3377	248	0.2833	4437	4685	80
2.3054-2.3497	0.3098	450	0.2796	7789	8239	98
2.3497-2.3977	0.3439	370	0.2837	7848	8218	98
2.3977-2.4498	0.3239	378	0.2716	7743	8121	98
2.4498-2.5068	0.3229	398	0.2724	7669	8067	98
2.5068-2.5695	0.3086	411	0.2666	7855	8266	98
2.5695-2.639	0.3305	411	0.2718	7719	8130	98
2.639-2.7166	0.3139	471	0.2672	7681	8152	97
2.7166-2.8043	0.292	420	0.2634	7713	8133	97
2.8043-2.9045	0.3034	446	0.2577	7422	7868	95
2.9045-3.0208	0.3459	382	0.2769	7663	8045	96
3.0208-3.1583	0.305	416	0.2624	7829	8245	99
3.1583-3.3247	0.2952	389	0.2516	7873	8262	99
3.3247-3.533	0.2723	413	0.2307	7766	8179	98
3.533-3.8057	0.2639	285	0.235	5751	6036	72
3.8057-4.1885	0.237	349	0.218	7719	8068	96
4.1885-4.7941	0.2123	370	0.193	7708	8078	97
4.7941-6.0382	0.2495	407	0.2096	7816	8223	99
6.0382-48.7527	0.2397	404	0.2215	7763	8167	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	3.7344	1.2662	-0.7475	3.777	-0.8903	3.1937	-0.124	-0.1232	-0.2855	0.0878	-0.0354	-0.6079	0.1893	0.6033	0.1753	0.1723	0.0529	-0.0206	0.2509	-0.0564	0.2953	68.6303	-16.8305	69.7309
2	1.7392	0.9231	1.1447	2.7523	-0.0061	3.8291	0.1629	0.1978	-0.0151	-0.3276	-0.0256	0.1067	-0.0077	0.426	-0.1219	0.1856	0.013	0.054	0.1991	-0.0534	0.2201	63.2159	-14.9617	60.0529
3	2.4522	2.2157	-0.0761	3.4254	0.9399	4.6884	-0.2912	-0.072	-0.0025	0.21	0.2225	-0.1597	-0.3105	0.0566	0.027	0.1573	-0.0113	-0.0343	0.1588	-0.0301	0.2186	59.9483	0.6688	77.4055
4	3.5566	0.9525	0.2319	2.7829	-0.4417	3.1279	-0.2257	0.1215	0.6606	-0.1963	0.1383	0.0667	-0.5135	0.044	0.0674	0.2322	0.0083	-0.0121	0.119	-0.0322	0.2413	53.2297	1.7225	67.9843
5	3.4948	-0.0461	0.6655	5.3505	-0.3575	3.7038	0.1948	-0.419	-0.1325	0.5892	-0.1756	0.2213	0.4826	-0.2256	-0.0236	0.2011	0.0013	0.0467	0.184	0.0371	0.1857	50.5678	-18.0103	80.4054
6	2.2905	-0.5194	0.4928	2.2559	0.0506	3.863	0.0321	0.2008	-0.1888	0.0542	0.037	0.1132	0.0747	-0.5708	-0.0467	0.1696	-0.0221	0.0039	0.1576	-0.0216	0.1905	45.0731	-17.5166	70.276
7	3.5077	0.3403	1.4066	3.3743	-0.4938	3.7267	0.0142	-0.2441	-0.2949	-0.0563	0.1143	0.2406	0.1456	-0.2942	-0.1591	0.1663	0.0091	-0.0239	0.3047	0.0006	0.2061	28.8207	-17.0586	34.7245
8	3.066	0.1333	1.4055	3.4598	-0.7185	3.0368	0.0194	-0.2286	-0.1793	0.4088	0.1315	-0.0092	0.2969	-0.1994	-0.1847	0.1696	0.0203	0.0109	0.2813	0.0257	0.1631	33.9563	-17.5522	45.17
9	2.9861	0.6334	0.83	4.2855	-0.7038	3.3492	-0.1071	0.0407	0.5741	-0.0038	-0.0943	0.2503	-0.742	-0.2904	0.2007	0.3701	0.106	-0.0204	0.2601	-0.0009	0.2476	29.3126	3.8076	36.6674
10	2.1595	-0.7842	0.2619	3.2026	-1.5024	3.7264	-0.1563	-0.4813	0.3995	0.2215	0.0936	0.3713	-0.6781	-0.1701	0.049	0.3531	0.0783	-0.0304	0.2738	-0.0681	0.2684	35.7952	3.3607	46.307
11	3.327	-0.6712	0.3696	2.956	-0.0443	3.7731	0.0772	0.6872	0.1957	-0.502	-0.0561	-0.2259	-0.0898	0.3751	-0.0042	0.2244	-0.0659	0.0132	0.3855	0.0088	0.1962	44.6688	-5.986	26.6026
12	3.4631	0.8526	0.6016	2.7381	-0.5266	4.1062	-0.0334	0.142	-0.0433	0.015	-0.1756	-0.2486	-0.1355	0.4804	0.2219	0.1212	0.0303	-0.0041	0.2123	-0.0077	0.1856	50.3649	-9.5504	37.2126
13	3.6579	-0.4162	1.463	3.9279	-0.8284	4.2381	0.0988	0.4106	0.4458	0.0027	-0.5749	-0.178	-0.4874	1.0636	0.3552	0.3352	-0.1214	0.0001	0.397	0.0067	0.2784	74.6356	-47.6681	29.8252
14	1.9889	0.1095	-1.119	3.1111	1.2789	3.266	-0.0309	0.5156	0.1297	-0.8625	0.1644	-0.3557	-0.3162	0.3379	-0.0992	0.4022	-0.0964	0.0682	0.5111	0.0642	0.2619	68.427	-45.3097	20.6693
15	4.8581	-1.4418	-0.1371	1.708	-0.137	3.1544	-0.0991	-0.2515	0.2844	0.2372	0.0635	-0.0681	-0.1977	0.057	0.1014	0.2688	0.0021	-0.0168	0.1514	-0.0404	0.2529	58.4538	-41.0615	41.4844
16	3.1658	1.3587	0.7634	5.2923	1.1421	3.8805	-0.347	0.1684	0.2938	-0.676	0.0485	0.4457	-0.5285	-0.2086	0.3029	0.2509	0.023	-0.0179	0.2512	-0.0054	0.2226	51.6208	-39.9984	32.3687
17	3.7702	-0.9511	-0.2907	2.9178	-1.651	3.4131	-0.0218	-0.0903	-0.261	0.1488	-0.0656	0.2158	0.7269	-0.0112	0.0737	0.3265	-0.0752	0.0214	0.2007	-0.0314	0.2215	60.3125	-61.2076	36.7957
18	4.277	-0.0282	1.3515	3.1959	0.7408	2.2872	-0.0066	0.3635	-0.2994	-0.1406	0.0843	0.1831	0.2841	-0.3107	-0.1121	0.3174	-0.0978	-0.0004	0.3721	-0.0374	0.2074	54.8214	-59.9848	26.7747
19	2.844	1.0195	1.6246	2.6773	-0.1343	3.6877	-0.0784	0.4687	-0.4083	-0.0399	0.0596	-0.0276	0.3303	0.7241	-0.0137	0.2853	0.1255	0.0512	0.3608	0.0244	0.2458	30.5027	-56.1041	51.9756
20	3.7424	0.7441	2.3504	3.2044	0.2985	4.9304	-0.2936	0.3927	-0.3902	0.1353	0.1314	-0.8198	0.3037	1.4291	0.1895	0.2943	0.1291	0.0351	0.4367	-0.0054	0.5493	36.7174	-58.6526	61.1254
21	2.6916	0.0246	0.6641	3.2206	-0.5375	3.9884	0.0023	-0.0384	-0.0825	-0.1344	0.1932	0.1534	0.2724	-0.1844	-0.2044	0.2188	0.0153	0.0519	0.1159	0.0209	0.2654	13.6605	-63.281	61.7253
22	2.0681	0.3406	0.2778	3.9143	1.1373	2.3041	-0.1697	-0.2651	-0.464	0.7524	0.0135	-0.1038	0.8084	0.0242	0.1054	0.4018	0.041	0.0983	0.1809	0.0582	0.3164	19.3685	-64.0131	71.9042
23	2.7326	1.1944	0.5411	2.5855	-0.1478	3.4421	-0.1726	-0.021	0.2253	-0.1259	-0.0224	0.1	-0.3385	-0.011	0.2111	0.1962	0.0637	0.0158	0.1483	-0.0362	0.233	18.0691	-42.9143	62.7197
24	1.5695	1.2611	-0.4055	2.8803	-0.1074	4.2983	-0.309	-0.4317	0.0685	0.2486	0.1074	-0.0772	-0.2355	0.3011	0.1939	0.2413	0.0431	-0.0706	0.2302	-0.0431	0.2118	25.0628	-44.2259	71.7684
25	3.5019	1.0247	-0.2761	3.6233	-0.2042	4.2385	0.2058	-0.2475	0.4094	0.5908	0.0739	-0.1033	-0.3491	-0.2789	-0.2201	0.3806	0.0134	0.0281	0.3443	-0.0998	0.2785	34.1097	-42.0978	5.8793
26	2.6546	-0.4909	0.6378	3.9898	0.9714	2.8771	-0.013	-0.2289	0.0713	-0.1632	0.037	0.3094	-0.3622	-0.506	-0.0191	0.2395	0.0309	0.0417	0.3771	0.0339	0.2276	28.4163	-43.9231	-3.7343
27	3.8612	-1.3593	0.663	3.3776	0.2514	2.8718	-0.1032	-0.3202	-0.0051	0.263	0.3119	-0.2768	0.2852	0.3219	-0.2332	0.239	-0.0429	-0.0323	0.3545	0.0071	0.2051	45.0359	-59.7831	1.0384
28	3.9658	0.2761	0.1073	4.4295	0.2867	3.4934	-0.0919	-0.3679	-0.1427	-0.1863	0.099	0.1339	0.3784	-0.065	-0.0926	0.2139	-0.0353	-0.0248	0.314	0.0061	0.2048	39.8822	-60.6015	-9.1409
29	1.9459	-0.1212	0.4708	3.295	-0.9371	4.2228	0.0417	-0.0099	0.3966	0.2878	-0.2181	-0.5337	-0.5424	0.5408	0.1733	0.3114	-0.0821	-0.0584	0.3154	-0.0427	0.3839	52.5002	-41.1013	-5.0609
30	3.6022	-0.4545	0.6241	3.5369	0.1838	4.4962	-0.0349	0.6519	0.4433	-0.1789	0.0934	-0.4492	-0.2215	0.4804	-0.0846	0.2256	-0.0181	0.047	0.3117	0.0314	0.3068	46.0499	-41.2234	-14.4945

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	(chain 'A' and resid 1 through 57)	A
2	X-RAY DIFFRACTION	2	(chain 'B' and resid 1 through 57)	B
3	X-RAY DIFFRACTION	3	(chain 'C' and resid 1 through 57)	C
4	X-RAY DIFFRACTION	4	(chain 'D' and resid 1 through 57)	D
5	X-RAY DIFFRACTION	5	(chain 'E' and resid 1 through 57)	E
6	X-RAY DIFFRACTION	6	(chain 'F' and resid 1 through 57)	F
7	X-RAY DIFFRACTION	7	(chain 'G' and resid 1 through 57)	G
8	X-RAY DIFFRACTION	8	(chain 'H' and resid 1 through 57)	H
9	X-RAY DIFFRACTION	9	(chain 'I' and resid 1 through 57)	I
10	X-RAY DIFFRACTION	10	(chain 'J' and resid 1 through 57)	J
11	X-RAY DIFFRACTION	11	(chain 'K' and resid 1 through 57)	K
12	X-RAY DIFFRACTION	12	(chain 'L' and resid 1 through 62)	L
13	X-RAY DIFFRACTION	13	(chain 'M' and resid 1 through 57)	M
14	X-RAY DIFFRACTION	14	(chain 'N' and resid 1 through 57)	N
15	X-RAY DIFFRACTION	15	(chain 'O' and resid 1 through 57)	O
16	X-RAY DIFFRACTION	16	(chain 'P' and resid 1 through 57)	P
17	X-RAY DIFFRACTION	17	(chain 'Q' and resid 1 through 57)	Q
18	X-RAY DIFFRACTION	18	(chain 'R' and resid 1 through 57)	R
19	X-RAY DIFFRACTION	19	(chain 'S' and resid 1 through 57)	S
20	X-RAY DIFFRACTION	20	(chain 'T' and resid 1 through 57)	T
21	X-RAY DIFFRACTION	21	(chain 'U' and resid 1 through 57)	U
22	X-RAY DIFFRACTION	22	(chain 'V' and resid 1 through 58)	V
23	X-RAY DIFFRACTION	23	(chain 'W' and resid 1 through 57)	W
24	X-RAY DIFFRACTION	24	(chain 'X' and resid 1 through 57)	X
25	X-RAY DIFFRACTION	25	(chain 'Y' and resid 1 through 57)	Y
26	X-RAY DIFFRACTION	26	(chain 'Z' and resid 1 through 57)	Z
27	X-RAY DIFFRACTION	27	(chain 'a' and resid 1 through 56)	a
28	X-RAY DIFFRACTION	28	(chain 'b' and resid 1 through 57)	b
29	X-RAY DIFFRACTION	29	(chain 'c' and resid 1 through 57)	c
30	X-RAY DIFFRACTION	30	(chain 'd' and resid 1 through 57)	d

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