PDB-6qgb: Crystal structure of Ideonella sakaiensis MHETase bound to benzoi...

ID or keywords:

Entry

Database: PDB / ID: 6qgb

Title

Crystal structure of Ideonella sakaiensis MHETase bound to benzoic acid

Components

Mono(2-hydroxyethyl) terephthalate hydrolase

Keywords

HYDROLASE / Plastic-degrading hydrolase / alpha/beta hydrolase fold / I. sakaiensis catalytic triad

Function / homology

Function and homology information

mono(ethylene terephthalate) hydrolase / carboxylic ester hydrolase activity / xenobiotic catabolic process / cell outer membrane / metal ion binding
Similarity search - Function

Biological species

Ideonella sakaiensis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 2.2 Å

Authors

Palm, G.J. / Reisky, L. / Boettcher, D. / Mueller, H. / Michels, E.A.P. / Walczak, C. / Berndt, L. / Weiss, M.S. / Bornscheuer, U.T. / Weber, G.

Citation

Journal: Nat Commun / Year: 2019
Title: Structure of the plastic-degrading Ideonella sakaiensis MHETase bound to a substrate.
Authors: Palm, G.J. / Reisky, L. / Bottcher, D. / Muller, H. / Michels, E.A.P. / Walczak, M.C. / Berndt, L. / Weiss, M.S. / Bornscheuer, U.T. / Weber, G.

History

Deposition	Jan 10, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 3, 2019	Provider: repository / Type: Initial release
Revision 1.1	Apr 17, 2019	Group: Data collection / Structure summary / Category: struct / Item: _struct.title
Revision 1.2	Apr 24, 2019	Group: Data collection / Database references / Category: citation / citation_author / pdbx_database_proc Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.3	Oct 23, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	6qgb.cif.gz	1.2 MB	Display	PDBx/mmCIF format
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Validation report

Summary document	6qgb_validation.pdf.gz	515.5 KB	Display	wwPDB validaton report
Full document	6qgb_full_validation.pdf.gz	525.5 KB	Display
Data in XML	6qgb_validation.xml.gz	146.2 KB	Display
Data in CIF	6qgb_validation.cif.gz	200.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qg/6qgb ftp://data.pdbj.org/pub/pdb/validation_reports/qg/6qgb	HTTPS FTP

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Related structure data

Related structure data	6qg9C 6qgaC 6qgcC C: citing same article (ref.)
Similar structure data	6jtu-2 6qz2-5 6jtu-1 6qz2-6 6jtu-3 6qz2-3 6qga-4 6qz1-d 6qg9-10 6jtt-1 6qg9-8 6jtt-2 6qg9-1 6qz4-2 6qz2-7 6qg9-4 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) 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

6qg9C

6qgaC

6qgcC

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Mono(2-hydroxyethyl) terephthalate hydrolase

B: Mono(2-hydroxyethyl) terephthalate hydrolase

C: Mono(2-hydroxyethyl) terephthalate hydrolase

D: Mono(2-hydroxyethyl) terephthalate hydrolase

E: Mono(2-hydroxyethyl) terephthalate hydrolase

F: Mono(2-hydroxyethyl) terephthalate hydrolase

hetero molecules

379 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Mono(2-hydroxyethyl) terephthalate hydrolase

hetero molecules

defined by author
Evidence: gel filtration
63.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Mono(2-hydroxyethyl) terephthalate hydrolase

hetero molecules

defined by author
63.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Mono(2-hydroxyethyl) terephthalate hydrolase

hetero molecules

defined by author
63.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Mono(2-hydroxyethyl) terephthalate hydrolase

hetero molecules

defined by author
63.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Mono(2-hydroxyethyl) terephthalate hydrolase

hetero molecules

defined by author
63.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Mono(2-hydroxyethyl) terephthalate hydrolase

hetero molecules

defined by author
63.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	111.141, 184.048, 247.441
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	Mono(2-hydroxyethyl) terephthalate hydrolase / MHETase Mass: 62844.129 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Ideonella sakaiensis (bacteria) / Gene: ISF6_0224 Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria) References: UniProt: A0A0K8P8E7, mono(ethylene terephthalate) hydrolase

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Non-polymers , 6 types, 2015 molecules

#2: Chemical	ChemComp-BEZ / BENZOIC ACID Mass: 122.121 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₇H₆O₂
#3: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Ca
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Cl
#5: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: SO₄
#6: Chemical	ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL Mass: 118.174 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1984 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.36 Å³/Da / Density % sol: 63.35 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 0.1 M HEPES, pH 7.5, 30% (v/v) 2,4-MPD and 0.12 M ammonium sulfate

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: BESSY / Beamline: 14.2 / Wavelength: 0.9184 Å
Detector	Type: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Jun 17, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9184 Å / Relative weight: 1
Reflection	Resolution: 2.2→50 Å / Num. obs: 254053 / % possible obs: 98.9 % / Redundancy: 4.6 % / Net I/σ(I): 6.54
Reflection shell	Resolution: 2.2→2.33 Å

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Processing

Software

Name	Version	Classification
PHENIX	(1.10.1_2155: ???)	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Resolution: 2.2→46.086 Å / SU ML: 0.26 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 21.11

	R_factor	Num. reflection	% reflection
R_free	0.2135	2667	1.05 %
R_work	0.1854	-	-
obs	0.1857	254007	98.93 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 2.2→46.086 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	24717	0	125	1984	26826

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	25490
X-RAY DIFFRACTION	f_angle_d	0.707	34727
X-RAY DIFFRACTION	f_dihedral_angle_d	12.754	14906
X-RAY DIFFRACTION	f_chiral_restr	0.048	3638
X-RAY DIFFRACTION	f_plane_restr	0.005	4635

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.199-2.239	0.3456	133	0.2954	12502	X-RAY DIFFRACTION	94
2.239-2.2821	0.2929	140	0.2791	13211	X-RAY DIFFRACTION	100
2.2821-2.3286	0.3095	140	0.2786	13216	X-RAY DIFFRACTION	100
2.3286-2.3793	0.3275	140	0.267	13181	X-RAY DIFFRACTION	99
2.3793-2.4346	0.2917	139	0.2627	13135	X-RAY DIFFRACTION	99
2.4346-2.4955	0.2924	139	0.2562	13091	X-RAY DIFFRACTION	99
2.4955-2.563	0.2311	141	0.2392	13244	X-RAY DIFFRACTION	100
2.563-2.6384	0.2676	140	0.2292	13246	X-RAY DIFFRACTION	100
2.6384-2.7235	0.2106	141	0.2259	13268	X-RAY DIFFRACTION	100
2.7235-2.8208	0.2416	141	0.2068	13261	X-RAY DIFFRACTION	100
2.8208-2.9338	0.2553	141	0.205	13289	X-RAY DIFFRACTION	100
2.9338-3.0673	0.2349	141	0.1934	13317	X-RAY DIFFRACTION	100
3.0673-3.2289	0.2159	141	0.1908	13272	X-RAY DIFFRACTION	100
3.2289-3.4312	0.2043	141	0.1766	13312	X-RAY DIFFRACTION	99
3.4312-3.696	0.2095	139	0.1589	13115	X-RAY DIFFRACTION	98
3.696-4.0677	0.1681	142	0.1411	13355	X-RAY DIFFRACTION	100
4.0677-4.6559	0.1477	142	0.1255	13387	X-RAY DIFFRACTION	99
4.6559-5.864	0.1717	143	0.1415	13426	X-RAY DIFFRACTION	99
5.864-46.0965	0.153	143	0.1507	13512	X-RAY DIFFRACTION	97

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	2.9049	1.378	0.1265	2.5494	1.0752	1.4558	-0.167	0.2632	0.5124	-0.2748	-0.0321	0.4705	-0.6781	-0.3874	0.209	0.5037	0.1159	-0.1211	0.4183	0.0442	0.4667	4.2865	9.3285	-74.6832
2	2.0814	1.5794	0.4328	1.2637	0.0541	0.7088	-0.1022	-0.0651	0.1998	-0.1295	-0.0691	0.29	-0.1455	-0.1014	0.1635	0.3258	0.0673	-0.0254	0.3273	-0.0286	0.4239	3.4381	4.3982	-62.0466
3	0.7971	0.2342	0.3104	1.2632	-0.269	1.1955	-0.0734	-0.0319	0.1127	0.0058	-0.0825	0.1169	-0.0782	-0.0515	0.1453	0.3024	0.0221	-0.028	0.2916	-0.0304	0.3311	9.9422	0.5149	-61.5993
4	2.7821	1.8913	-0.5932	2.3056	-0.8022	1.202	-0.0304	-0.0577	0.121	-0.1284	0.0472	0.2851	-0.05	-0.1914	-0.0721	0.293	0.0666	-0.0334	0.3279	-0.0474	0.3498	-0.1255	-6.9112	-64.3219
5	1.1912	0.3979	0.0685	1.1386	-0.308	0.8881	0.0591	-0.1474	-0.1222	-0.032	-0.1156	0.0403	0.0388	0.0033	0.047	0.2646	0.0138	-0.0091	0.3294	-0.0146	0.348	10.3156	-15.1763	-57.8853
6	2.0454	0.112	-0.2667	0.6954	0.2709	1.3406	0.2222	-0.5643	-0.2895	0.3307	-0.2004	-0.0439	0.15	-0.2639	-0.0218	0.4559	-0.0782	-0.0752	0.5448	0.1018	0.3914	18.9849	-20.6029	-32.6721
7	1.5715	-0.1331	-0.38	1.3404	-0.321	1.8033	0.2526	-0.7221	-0.429	0.3823	-0.1445	-0.1454	0.0332	-0.1341	-0.1507	0.446	-0.1361	-0.0492	0.5975	0.1477	0.4495	13.766	-26.5073	-32.8331
8	5.0328	1.4764	-0.0399	1.4296	-0.7037	0.8422	0.2781	-0.9105	0.3466	0.3573	-0.2581	0.0432	-0.139	-0.3182	-0.0242	0.4579	-0.0533	0.0104	0.6199	-0.0287	0.3622	9.6022	-11.2681	-34.1541
9	1.4355	-0.1015	0.4842	2.1472	0.1845	2.3171	0.0638	-0.5666	-0.1282	0.3106	-0.0627	0.1879	0.2213	-0.4705	0.0081	0.3347	-0.0601	0.0083	0.5839	0.0019	0.3992	-5.8796	-20.919	-45.7888
10	1.1253	0.1534	0.5833	0.6548	0.1114	0.8975	0.1051	-0.0522	-0.1973	0.0357	-0.0593	-0.0691	0.1171	-0.1026	-0.0555	0.3045	0.0055	-0.0102	0.2985	0.0035	0.3763	13.683	-21.2255	-59.8694
11	0.8872	-0.0811	0.5903	1.1161	0.4931	3.5322	0.037	-0.0832	-0.0266	0.0006	-0.0042	-0.148	-0.0856	0.2056	-0.024	0.2971	-0.0013	-0.0147	0.3059	0.0192	0.3443	25.8771	-9.3565	-55.7502
12	1.5436	0.1878	0.5265	0.7194	0.7133	1.5831	0.0042	-0.1166	-0.0134	0.1559	0.0384	-0.2941	0.1292	0.2811	-0.0464	0.3662	0.0146	-0.0426	0.384	0.0566	0.3806	34.2574	-13.2039	-45.4426
13	4.4794	-1.7323	4.377	1.2345	-2.3787	5.3999	-0.3377	-0.7219	-0.0209	0.391	0.2735	0.1502	-0.1484	-0.5365	0.0664	0.4454	0.048	0.0605	0.4592	-0.0096	0.3333	-27.7898	-20.205	31.3507
14	0.5071	-0.0917	0.2119	0.3326	0.1869	0.9874	0.0131	0.0406	-0.0851	0.0327	0.0236	0.0165	0.1443	0.0285	-0.0314	0.2823	-0.0134	-0.0027	0.2505	0.0055	0.3133	-21.2852	-32.7798	1.9673
15	1.0932	0.0189	0.3219	0.8027	0.1842	0.9633	0.0475	0.0661	-0.0847	0.0332	-0.0094	-0.0348	0.148	0.0939	-0.0404	0.294	0.0041	0	0.2968	0.0015	0.2794	-16.3314	-31.4918	-2.5589
16	6.1711	-0.4075	-4.9875	0.9112	1.5706	6.2153	-0.1934	-0.7369	-0.0904	0.4215	0.0861	-0.2312	-0.0255	0.4118	0.0976	0.4615	0.0851	-0.0786	0.3879	0.0038	0.3229	-22.7241	1.9064	31.1156
17	0.6575	-0.0949	-0.0837	0.616	-0.0099	0.7786	-0.0137	0.0396	0.0576	-0.0039	0.0172	-0.0131	-0.1214	0.0118	-0.0092	0.3163	-0.0071	0.0031	0.2669	0.0044	0.3242	-27.7432	11.871	5.6069
18	0.998	0.0389	-0.1664	1.0335	-0.2585	0.8259	-0.0042	0.1931	0.149	-0.1759	-0.0066	-0.057	-0.1752	-0.0067	0.0112	0.4033	-0.0157	0.0146	0.342	0.0174	0.3238	-26.4726	14.216	-8.8786
19	1.3487	-0.3287	0.1187	2.3659	0.0595	1.5101	0.0333	0.182	0.1496	-0.1657	-0.0625	0.3197	-0.238	-0.2504	0.0149	0.3424	0.0333	-0.0133	0.3727	0.0107	0.3581	-48.3761	14.2123	0.866
20	2.8755	1.5371	-0.3195	2.9815	-0.7404	0.9755	-0.2429	0.198	-0.4194	-0.2498	0.0856	-0.4253	0.463	0.1395	0.1571	0.4846	0.0527	0.0988	0.3876	-0.0349	0.4704	46.5117	6.2237	-75.8541
21	0.8428	0.3933	-0.1004	0.695	0.1426	0.8105	-0.0422	-0.0476	-0.1555	0.0129	-0.0241	-0.1455	0.1339	0.1478	0.0557	0.3268	0.0332	0.005	0.333	0.0343	0.3494	44.5923	12.4632	-61.4249
22	3.0219	1.5958	0.3247	1.9421	0.8679	1.6105	-0.1346	0.0971	-0.0313	-0.2378	0.1056	-0.1581	-0.0946	0.1706	0.0299	0.293	0.0356	0.023	0.3261	0.0508	0.3132	48.1545	20.6044	-67.1556
23	0.8527	0.1126	-0.3643	0.4284	0.0709	0.5783	-0.0032	-0.2343	0.01	0.135	-0.0019	-0.0086	-0.0242	0.2033	-0.0002	0.3334	0.0143	-0.0231	0.3693	0.0162	0.3185	37.7544	30.2321	-41.4609
24	2.1879	0.3583	-0.3657	1.7769	-0.0557	2.213	0.0402	-0.4858	-0.0102	0.2546	-0.0173	-0.0554	0.118	0.2992	-0.0291	0.3817	-0.0098	-0.0596	0.4659	0.0032	0.3288	40.7233	30.5942	-31.036
25	1.4646	0.1632	-0.2716	0.5925	-0.1873	0.7956	0.0257	-0.1385	0.089	0.0386	-0.0238	-0.1092	-0.0508	0.2308	0.0024	0.3026	-0.0113	-0.0188	0.3353	0.0005	0.3397	45.574	34.0293	-52.1626
26	0.9717	0.3629	-1.3511	1.6355	-0.7043	2.4709	-0.0461	-0.0269	-0.1006	0.1027	0.0355	0.0881	0.0386	-0.12	-0.0074	0.3044	0.0139	-0.0101	0.2826	0.0119	0.3205	25.3755	21.0728	-50.1404
27	4.7429	2.9219	-2.7279	4.7818	-3.7863	3.8527	0.0393	-0.0904	0.0466	-0.1449	0.0636	0.5499	0.0209	-0.1311	-0.105	0.3344	0.0047	-0.0256	0.3354	-0.0397	0.3708	16.031	28.0449	-45.1675
28	3.2843	-1.0342	2.5304	1.6386	-1.0405	4.3048	-0.1372	0.3911	0.4323	-0.2521	0.0728	-0.1265	-0.4939	0.4334	0.1115	0.4553	-0.087	0.0004	0.3238	0.0282	0.3934	15.1995	-19.1282	29.1761
29	1.2231	-0.0733	0.6643	0.7522	0.2044	0.4818	-0.0752	0.182	0.0802	-0.1346	0.0235	0.0118	-0.1054	0.108	0.0461	0.3275	-0.0265	0.0173	0.3057	0.0078	0.3056	11.5898	-33.0112	28.9892
30	2.146	-1.4841	0.7731	1.6013	-0.1159	1.0444	0.0023	0.0361	0.0812	-0.1485	0.0148	-0.1698	-0.0306	0.0258	-0.0169	0.287	-0.0429	0.0325	0.2646	0.0052	0.2866	16.5424	-36.4338	35.1374
31	0.8508	-0.0679	-0.0238	0.6514	0.0911	0.4059	-0.0412	-0.0454	-0.1363	-0.0273	0.0533	-0.0148	0.1008	-0.0097	-0.0093	0.3211	-0.0234	0.0102	0.3028	0.0235	0.2956	7.9335	-58.8528	39.9449
32	0.2222	0.5784	0.2608	2.6344	1.0146	0.7309	-0.0533	0.0113	-0.0388	-0.0738	0.0169	0.293	0.0104	-0.1072	0.0649	0.3045	-0.0281	-0.0105	0.3549	0.0313	0.3343	-6.7438	-44.8146	34.928
33	2.6866	0.1818	0.8848	1.5887	1.7704	4.6937	0.0031	0.0328	-0.0612	0.0014	-0.0409	0.2304	0.2531	-0.8587	0.0342	0.335	-0.052	-0.0079	0.3662	0.0444	0.3905	-14.9184	-55.7982	33.0031
34	2.8281	-1.2774	1.5099	1.9875	-0.7981	3.0923	-0.2139	0.3522	0.452	-0.4231	0.1334	-0.1141	-0.3915	0.2826	0.1231	0.495	-0.1024	-0.0352	0.3459	0.0586	0.4308	9.5135	-0.9529	-95.2149
35	2.0877	-0.1653	1.7201	1.276	0.0274	1.1856	-0.0713	0.2964	0.0253	-0.1518	-0.0026	-0.106	-0.1925	0.2116	0.0631	0.3648	-0.0087	0.0401	0.3843	0.0288	0.3271	10.5083	-14.1229	-98.5583
36	1.4911	0.1609	0.1322	1.1618	-0.2554	0.6562	-0.1622	0.1406	0.0459	-0.1419	0.1118	-0.0124	-0.0134	0.0665	0.0403	0.3699	-0.02	-0.0161	0.3177	-0.0083	0.2978	5.1494	-17.7337	-95.8784
37	2.1033	-0.7259	0.6497	1.2154	-0.3934	0.4746	-0.2114	-0.058	0.1128	0.1042	0.0692	-0.0707	-0.0936	0.0486	0.1465	0.3284	-0.0287	-0.025	0.306	-0.0429	0.3469	10.6175	-15.6682	-86.9119
38	0.6159	0.5112	-0.0126	0.721	0.4729	0.7197	-0.0734	-0.0346	-0.0755	-0.0493	0.0756	-0.0618	-0.0279	0.0957	0.0082	0.2889	0.0199	0.0042	0.2927	0.0028	0.313	3.8493	-31.1141	-85.3298
39	1.7182	-0.1913	-0.0908	0.5914	-0.012	0.4904	-0.039	0.1282	-0.3237	-0.109	0.0557	-0.0682	0.1394	-0.0109	-0.0227	0.3845	-0.0147	0.0374	0.2922	-0.0273	0.3957	-3.0981	-53.9146	-93.9209
40	5.0293	0.2009	1.9226	1.4856	-0.1386	1.2121	-0.0938	0.5321	-0.1259	-0.3861	0.1211	-0.1402	0.0232	0.2018	-0.0405	0.4569	-0.0392	0.0606	0.3715	-0.0642	0.3613	4.0788	-45.6888	-102.5013
41	1.1575	0.5067	0.1349	1.2421	-0.1303	1.5363	-0.0644	0.0048	-0.2756	0.0128	0.0975	-0.2614	0.1881	0.2132	-0.0226	0.3337	0.0504	0.0015	0.363	-0.0556	0.4818	19.5974	-42.4204	-88.1076
42	1.0721	0.0761	0.2653	1.2722	0.4844	0.7544	-0.0466	-0.1024	-0.0469	0.0107	0.0326	-0.0679	0.032	0.0439	0.0062	0.3078	0.0203	0.0001	0.3038	0.0086	0.287	0.1436	-31.062	-79.2126
43	0.9255	1.1145	0.5648	1.6831	1.4079	2.5319	-0.0173	0.0576	0.0511	-0.118	-0.1211	0.2063	-0.0653	-0.2985	0.1288	0.3437	0.0071	-0.0052	0.2975	0.0213	0.3147	-12.2466	-27.2057	-91.5028
44	3.2538	-0.138	1.4981	2.1587	1.1823	3.21	0.0096	-0.0891	-0.1609	-0.1801	0.0154	0.3923	-0.031	-0.7256	-0.0292	0.3486	-0.0342	-0.0221	0.324	0.0375	0.3706	-20.6677	-37.7254	-94.5025

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 43 through 76 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 77 through 110 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 111 through 173 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 174 through 212 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 213 through 271 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 272 through 333 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 334 through 382 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 383 through 414 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 415 through 453 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 454 through 523 )
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 524 through 560 )
12	X-RAY DIFFRACTION	12	chain 'A' and (resid 561 through 603 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 43 through 76 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 77 through 382 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 383 through 603 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 43 through 76 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 77 through 333 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 334 through 523 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 524 through 603 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 43 through 76 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 77 through 177 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 178 through 217 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 218 through 333 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 334 through 414 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 415 through 523 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 524 through 572 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 573 through 603 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 43 through 76 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 77 through 148 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 149 through 212 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 213 through 523 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 524 through 560 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 561 through 603 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 43 through 76 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 77 through 110 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 111 through 177 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 178 through 217 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 218 through 271 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 272 through 382 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 383 through 414 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 415 through 452 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 453 through 523 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 524 through 560 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 561 through 603 )

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