PDB-6qg9: Crystal structure of Ideonella sakaiensis MHETase

ID or keywords:

Entry

Database: PDB / ID: 6qg9

Title

Crystal structure of Ideonella sakaiensis MHETase

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 /

MOLECULAR REPLACEMENT / Resolution: 2.05 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: pdbx_seq_map_depositor_info / struct Item: _pdbx_seq_map_depositor_info.one_letter_code / _pdbx_seq_map_depositor_info.one_letter_code_mod / _struct.title
Revision 1.2	Apr 24, 2019	Group: Data collection / Database references Category: citation / citation_author ...citation / citation_author / pdbx_database_proc / pdbx_seq_map_depositor_info 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 / _pdbx_seq_map_depositor_info.one_letter_code / _pdbx_seq_map_depositor_info.one_letter_code_mod
Revision 1.3	Jan 24, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / 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.ptnr1_symmetry / _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 / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry
Revision 1.4	Nov 13, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6qg9.cif.gz	2 MB	Display	PDBx/mmCIF format
PDB format	pdb6qg9.ent.gz	1.7 MB	Display	PDB format
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Validation report

Summary document	6qg9_validation.pdf.gz	549 KB	Display	wwPDB validaton report
Full document	6qg9_full_validation.pdf.gz	602 KB	Display
Data in XML	6qg9_validation.xml.gz	218.7 KB	Display
Data in CIF	6qg9_validation.cif.gz	317.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qg/6qg9 ftp://data.pdbj.org/pub/pdb/validation_reports/qg/6qg9	HTTPS FTP

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Related structure data

Related structure data	6qgaSC 6qgbC 6qgcC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6qz4-2 6jtu-1 6jtu-2 6qgb-1 6qga-4 6qga-6 6qz2-1 6jtt-1 6qgb-5 6qz2-6 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) 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

6qgaSC

6qgbC

6qgcC

S: Starting model for refinement

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

G: Mono(2-hydroxyethyl) terephthalate hydrolase

H: Mono(2-hydroxyethyl) terephthalate hydrolase

I: Mono(2-hydroxyethyl) terephthalate hydrolase

J: Mono(2-hydroxyethyl) terephthalate hydrolase

hetero molecules

630 kDa, 10 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
63.1 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
62.9 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
62.9 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 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 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 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: Mono(2-hydroxyethyl) terephthalate hydrolase

hetero molecules

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

8

H: Mono(2-hydroxyethyl) terephthalate hydrolase

hetero molecules

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

9

I: Mono(2-hydroxyethyl) terephthalate hydrolase

hetero molecules

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

10

J: Mono(2-hydroxyethyl) terephthalate hydrolase

hetero molecules

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

Unit cell

Length a, b, c (Å)	111.286, 137.949, 137.051
Angle α, β, γ (deg.)	83.01, 66.88, 68.45
Int Tables number	1
Space group name H-M	P1

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Protein , 1 types, 10 molecules ABCDEFGHIJ

#1: Protein	Mono(2-hydroxyethyl) terephthalate hydrolase / MHETase Mass: 62844.129 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Ideonella sakaiensis (strain 201-F6) (bacteria) Strain: 201-F6 / Gene: ISF6_0224 Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria) References: UniProt: A0A0K8P8E7, mono(ethylene terephthalate) hydrolase

#1: Protein

Mono(2-hydroxyethyl) terephthalate hydrolase / MHETase

Mass: 62844.129 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Ideonella sakaiensis (strain 201-F6) (bacteria)
Strain: 201-F6 / 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 , 5 types, 3469 molecules

#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Formula: C₂H₆O₂ / Source: (gene. exp.) Ideonella sakaiensis (bacteria) Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria)
#3: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Ca
#4: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: Zn
#5: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₃O₂
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 3445 / 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: 2.94 Å³/Da / Density % sol: 58.16 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop Details: 0.1 M MES, pH 6.5, 10% (v/v) PEG8000 and 0.1 M zinc acetate

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.9184 Å
Detector	Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Mar 11, 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: 2.05→40 Å / Num. obs: 408240 / % possible obs: 98.6 % / Redundancy: 6.3 % / R_sym value: 0.219 / Net I/σ(I): 5.55
Reflection shell	Resolution: 2.05→2.15 Å / Mean I/σ(I) obs: 0.93 / R_sym value: 1.241

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6QGA

6qga

Resolution: 2.05→40 Å / SU ML: 0.32 / Cross valid method: FREE R-VALUE / σ(F): 1.92 / Phase error: 29.87

	R_factor	Num. reflection	% reflection
R_free	0.2617	20359	4.99 %
R_work	0.2096	-	-
obs	0.2122	408224	93.34 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.05→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	41277	0	33	3445	44755

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	42407
X-RAY DIFFRACTION	f_angle_d	1.117	57770
X-RAY DIFFRACTION	f_dihedral_angle_d	12.218	24864
X-RAY DIFFRACTION	f_chiral_restr	0.056	6068
X-RAY DIFFRACTION	f_plane_restr	0.008	7727

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 (%)
2.05-2.0733	0.3755	417	0.346	8308	X-RAY DIFFRACTION	60
2.0733-2.0977	0.3807	473	0.3373	8793	X-RAY DIFFRACTION	63
2.0977-2.1233	0.3687	482	0.3248	9250	X-RAY DIFFRACTION	67
2.1233-2.1501	0.3621	507	0.324	9993	X-RAY DIFFRACTION	72
2.1501-2.1784	0.364	542	0.3051	10755	X-RAY DIFFRACTION	78
2.1784-2.2083	0.347	603	0.2918	11710	X-RAY DIFFRACTION	84
2.2083-2.2398	0.3248	681	0.2843	12785	X-RAY DIFFRACTION	92
2.2398-2.2733	0.3354	706	0.279	13407	X-RAY DIFFRACTION	97
2.2733-2.3088	0.3128	715	0.2653	13505	X-RAY DIFFRACTION	97
2.3088-2.3466	0.3323	710	0.2508	13539	X-RAY DIFFRACTION	98
2.3466-2.3871	0.3049	720	0.2393	13742	X-RAY DIFFRACTION	99
2.3871-2.4305	0.2946	728	0.2382	13772	X-RAY DIFFRACTION	99
2.4305-2.4772	0.292	728	0.2247	13817	X-RAY DIFFRACTION	100
2.4772-2.5278	0.2852	729	0.2274	13816	X-RAY DIFFRACTION	100
2.5278-2.5828	0.283	728	0.2198	13783	X-RAY DIFFRACTION	99
2.5828-2.6428	0.2743	727	0.2081	13774	X-RAY DIFFRACTION	100
2.6428-2.7089	0.2761	727	0.2151	13834	X-RAY DIFFRACTION	100
2.7089-2.7822	0.2794	727	0.2128	13811	X-RAY DIFFRACTION	100
2.7822-2.864	0.2656	725	0.217	13783	X-RAY DIFFRACTION	100
2.864-2.9565	0.2857	729	0.2237	13827	X-RAY DIFFRACTION	100
2.9565-3.0621	0.2859	727	0.2172	13816	X-RAY DIFFRACTION	100
3.0621-3.1847	0.2736	724	0.2125	13770	X-RAY DIFFRACTION	99
3.1847-3.3296	0.2637	727	0.2152	13786	X-RAY DIFFRACTION	100
3.3296-3.5051	0.2731	728	0.213	13800	X-RAY DIFFRACTION	99
3.5051-3.7246	0.2428	733	0.1901	13784	X-RAY DIFFRACTION	99
3.7246-4.0121	0.2262	723	0.1788	13755	X-RAY DIFFRACTION	100
4.0121-4.4156	0.2187	724	0.1693	13809	X-RAY DIFFRACTION	99
4.4156-5.0539	0.2002	728	0.1593	13819	X-RAY DIFFRACTION	100
5.0539-6.365	0.2156	718	0.1705	13745	X-RAY DIFFRACTION	99
6.365-47.9522	0.2045	723	0.1763	13777	X-RAY DIFFRACTION	99

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	1.9645	-0.443	-0.6914	1.3299	0.4421	1.3736	-0.0213	0.139	-0.1527	-0.1218	-0.0127	0.0425	0.0529	-0.0649	0.0413	0.1418	-0.0403	0.0249	0.1673	0.026	0.1567	2.7671	-61.1101	21.1725
2	0.6281	0.4988	-0.2101	0.8593	-0.197	0.3355	0.0474	-0.06	0.1684	0.0477	-0.0282	0.1586	-0.1279	-0.1035	-0.0212	0.1757	0.0167	0.0168	0.1909	-0.0146	0.2287	8.8675	-35.6609	34.8713
3	1.1167	0.3847	-0.1518	1.7998	-0.6687	0.4937	-0.0556	-0.0248	0.0063	-0.0569	-0.0189	-0.2267	-0.0133	0.0742	0.0697	0.1888	0.037	-0.0052	0.2168	-0.0187	0.2902	28.3183	-43.6845	29.3264
4	1.5875	0.9161	0.5464	1.3389	-0.0142	1.214	-0.0251	0.0131	0.1214	0.0663	-0.036	0.171	-0.3999	-0.1654	0.0513	0.3382	0.0911	-0.0177	0.2224	-0.0394	0.1926	14.8562	31.8224	39.4199
5	0.3655	-0.0075	0.1789	0.5336	-0.0265	1.0542	-0.004	-0.1153	-0.0285	0.1157	-0.0077	0.044	0.0248	-0.0609	0.0101	0.2766	0.0356	-0.0102	0.2459	-0.027	0.2072	20.8779	7.4718	54.9421
6	1.0824	-0.2482	0.3509	1.8864	0.552	2.4938	-0.0633	-0.0706	0.0008	0.2623	0.1347	-0.2078	-0.023	0.2976	-0.0531	0.251	-0.0001	-0.0183	0.2292	-0.0097	0.1591	40.0407	17.3082	53.3037
7	2.3881	-0.9529	1.1443	0.9402	-0.3988	1.7042	0.0091	-0.0971	-0.1109	0.1122	0.0369	0.157	0.0604	-0.1209	-0.0336	0.2772	0.0606	-0.0194	0.2062	-0.0329	0.2152	-20.4398	31.2075	-0.1835
8	0.6145	0.0617	0.2454	0.5111	0.4373	1.3873	-0.0716	0.1247	-0.0177	-0.0944	0.0635	0.0168	0.1003	0.1746	0.0059	0.3816	0.0784	-0.0518	0.3017	-0.0142	0.1997	-12.0441	30.1386	-27.4608
9	1.0168	0.9436	0.4656	2.0442	1.7019	3.4434	0.0403	0.054	0.0593	-0.2981	0.026	-0.1025	0.1639	0.0574	-0.0785	0.3988	0.0422	-0.0619	0.2872	0.0392	0.1718	-13.709	27.0866	-41.8765
10	0.7631	0.1446	0.3143	0.9309	0.5557	0.958	-0.0471	0.0498	-0.026	-0.1351	-0.0071	0.1227	0.0509	-0.063	0.0561	0.3787	0.0743	-0.0872	0.2889	-0.0346	0.2511	-21.255	33.7334	-25.1599
11	1.1469	-0.1589	0.4872	2.423	0.1246	1.1687	-0.0378	0.1062	-0.0243	0.0996	0.0777	-0.2239	0.2018	0.2446	-0.0553	0.3269	0.099	-0.0574	0.3495	-0.0781	0.2163	3.2176	30.9441	-19.6322
12	3.3228	-1.3988	-1.6919	0.5739	0.5673	1.5255	-0.2466	-0.3427	0.0915	0.2982	0.2955	0.0082	0.2746	0.287	-0.0324	0.3041	0.0604	-0.042	0.3309	-0.0681	0.1919	44.9949	-68.1699	15.8309
13	0.355	-0.1213	0.0527	0.816	-0.396	0.3475	-0.0075	-0.0186	-0.056	0.1189	0.0803	-0.0024	-0.0085	0.0799	-0.075	0.2799	0.0485	-0.0122	0.2531	-0.0584	0.2343	40.8556	-62.5265	1.1539
14	3.0623	0.537	-0.439	0.4736	-0.5222	0.5011	0.1279	0.2298	0.1569	-0.0839	-0.0311	0.0064	-0.0542	0.0403	-0.0912	0.3625	0.0401	0.0216	0.2176	-0.0309	0.2366	29.4795	-35.342	-15.7507
15	3.0546	-0.3444	-1.0586	3.6907	0.244	3.3774	0.0724	0.3667	0.2008	-0.0545	0.062	-0.0211	-0.3002	0.0322	-0.1235	0.2754	0.0299	-0.0261	0.2775	-0.0115	0.1545	34.5183	-36.519	-21.4474
16	0.7035	-0.3269	0.0835	0.8613	-0.0841	0.6741	0.0484	0.0666	0.0114	0.0217	0.0161	-0.0017	-0.1125	0.1617	-0.0643	0.2889	0.0429	-0.0301	0.2504	-0.072	0.2251	41.3207	-53.1898	-11.8892
17	0.7384	-1.1991	0.3574	3.8383	0.141	0.7559	-0.0889	-0.0579	0.0234	0.047	0.0352	0.3886	-0.2451	-0.0943	0.0467	0.2384	0.0338	0.0043	0.2134	-0.0243	0.2827	18.0166	-51.7381	-4.7105
18	2.4858	1.1968	0.5313	1.5346	0.2832	1.3476	0.043	0.0989	-0.1358	0.0502	-0.0194	-0.3435	0.0755	0.2215	-0.036	0.1458	0.0154	-0.0024	0.1627	0.0324	0.2103	5.1048	-84.581	44.2471
19	1.2158	0.2211	-0.2792	0.9721	-0.1929	0.7479	0.0945	-0.3453	0.0197	0.441	-0.1354	-0.0556	-0.135	0.0606	0.0421	0.3665	-0.0826	-0.0339	0.2856	0.0126	0.2039	-5.1996	-71.8132	68.284
20	1.5418	-0.8865	-0.5741	1.6595	-0.8034	2.8683	-0.2414	-0.4639	0.1106	0.7257	0.1056	-0.2506	-0.0089	-0.4218	0.1206	0.6386	-0.0941	-0.0771	0.5282	-0.0755	0.2582	-4.5849	-67.3488	82.4273
21	0.99	0.3414	0.0699	0.9757	-0.388	0.5356	0.0626	-0.1389	-0.0488	0.2419	-0.069	-0.0746	-0.1025	0.0932	0.0042	0.3013	-0.0505	-0.0055	0.2003	0.0093	0.1649	-5.5663	-71.9276	63.1222
22	1.4435	-0.8687	0.4816	1.5265	-0.0284	0.7756	-0.0478	0.1377	0.1373	-0.1951	-0.0467	-0.0679	-0.2412	-0.019	0.0895	0.3097	0.0253	-0.0364	0.2243	-0.02	0.1709	19.6658	23.4997	9.0972
23	0.8569	-0.3051	-0.0119	1.4134	0.6011	1.2633	-0.0014	-0.0088	-0.1121	-0.1727	-0.0677	0.0865	-0.0656	-0.122	0.0759	0.2346	0.0515	-0.0287	0.2056	-0.0202	0.1707	13.5448	-6.8848	5.7401
24	0.6782	0.0607	0.3852	0.8479	0.4032	1.0751	0.011	0.0765	-0.1158	-0.1025	-0.0695	0.0282	0.0453	-0.0376	0.0602	0.2519	0.0687	-0.0267	0.2213	-0.014	0.2217	19.3073	-6.6759	8.9453
25	1.1828	-0.1943	0.0339	1.5282	-0.4577	2.5399	0.0366	0.0912	-0.2204	-0.2589	-0.0751	0.3193	0.0854	-0.5286	0.0532	0.2865	0.0788	-0.0945	0.3925	-0.0967	0.321	-3.1726	1.7757	4.6145
26	0.6521	-0.1269	-0.3817	1.631	0.8181	0.9396	-0.5069	-1.0338	0.1389	0.656	0.3303	0.3476	-0.2851	-0.1922	0.1294	0.5686	0.2714	0.0213	0.7447	-0.1044	0.5119	-61.1791	-12.5331	45.4289
27	1.3189	-0.0494	0.092	1.1605	-0.1216	0.7201	-0.2015	-0.4373	0.1182	0.1962	0.1394	0.0979	-0.2176	-0.1156	0.0653	0.3506	0.1504	-0.0457	0.3729	-0.0834	0.4291	-57.1089	-17.9402	33.9284
28	1.3808	0.8578	0.5263	1.8377	1.1108	1.6887	-0.1929	-0.127	0.0123	0.0884	0.0964	0.1026	-0.1592	-0.1425	0.09	0.2743	0.1173	-0.0669	0.3348	-0.0682	0.4181	-58.5051	-19.1338	28.7993
29	2.402	-0.8031	-0.0304	1.4271	0.2384	1.7961	-0.0132	0.2928	0.3288	-0.0447	-0.0253	-0.1419	-0.0051	-0.1734	0.0306	0.2822	0.0729	-0.046	0.3612	-0.0196	0.3308	-48.292	-16.3135	19.7634
30	2.2827	-0.6769	0.0054	2.6565	0.1445	0.8836	0.2186	0.5422	0.0795	-0.412	-0.2131	-0.2648	0.2059	0.3948	-0.0104	0.3863	0.1625	0.0211	0.6458	-0.0384	0.3312	-27.8663	-32.3907	10.5764
31	0.8317	-0.0082	1.1187	2.4488	-0.0254	2.634	0.2196	0.3047	-0.3048	-0.0505	-0.2479	0.0813	0.6278	0.5021	0.0376	0.4113	0.1311	-0.0113	0.4819	-0.0984	0.4098	-36.0437	-37.6425	20.3491
32	1.5168	-0.7542	-0.366	2.8534	-0.5171	0.3009	0.0294	0.1394	-0.0427	-0.1172	-0.1871	0.211	0.2225	0.1239	0.1253	0.523	0.1175	-0.1243	0.5013	-0.1559	0.407	-53.8716	-34.2178	9.2067
33	1.2178	0.3872	0.1595	1.8126	0.0682	1.0433	-0.0587	0.4136	0.3946	-0.1464	-0.0276	-0.1393	0.062	0.2533	0.094	0.3905	0.089	-0.0749	0.3932	0.0212	0.4821	-46.0636	-11.6417	14.8929
34	2.2573	-2.2016	-0.393	4.1912	0.0008	0.7951	-0.0528	0.0962	0.419	0.4082	-0.0503	-0.614	-0.1136	0.0945	0.0983	0.3572	0.0664	-0.121	0.3759	-0.0724	0.5717	-34.9711	-11.5619	28.9509
35	4.4417	-0.6296	2.2116	1.4248	0.0047	1.2111	-0.2046	0.2831	0.7717	0.1067	0.0877	-0.346	-0.1389	0.28	0.1357	0.3572	0.0952	-0.0354	0.5205	-0.0696	0.6741	-21.8411	-14.7905	26.0699
36	0.6809	-0.7218	-0.8283	3.8983	1.374	1.1558	0.0423	-0.1936	0.3367	0.278	0.1187	-0.5578	-0.367	0.4572	-0.1061	0.3939	-0.0391	-0.0763	0.5238	-0.191	0.6375	20.3782	-58.3895	-34.0484
37	0.9508	-0.466	-0.6047	0.593	0.3115	0.9995	-0.124	-0.2797	0.4104	0.0842	0.1794	-0.1226	0.046	0.0601	-0.0565	0.2701	-0.0142	-0.0461	0.4113	-0.1192	0.4214	9.2041	-65.4552	-40.2983
38	0.8645	-0.3745	-0.2282	2.7957	1.4214	1.8377	0.0398	-0.2396	0.0557	-0.0011	-0.1283	-0.0073	-0.0293	-0.1218	0.0855	0.2222	-0.0239	-0.0762	0.3889	-0.0416	0.3654	12.5018	-73.4593	-41.411
39	2.4208	0.5999	0.4046	0.4777	-0.2994	0.5985	0.2025	-0.6841	-0.3189	-0.0105	-0.1646	0.0353	0.3059	-0.1194	-0.0193	0.4079	-0.0121	-0.1582	0.4349	-0.0514	0.4838	2.0905	-82.6339	-38.3841
40	1.1581	-0.456	-0.3218	0.522	0.6182	1.7832	0.0125	0.0035	-0.6293	-0.1406	-0.0604	0.3191	0.1376	-0.1865	0.0439	0.4792	-0.1227	-0.1987	0.3772	0.0348	0.7152	-20.2544	-88.6766	-53.0734
41	1.3237	0.1951	-0.4152	1.3265	0.5753	1.6465	-0.0688	0.0901	-0.2638	-0.2223	-0.1613	0.6087	0.1277	-0.1058	0.183	0.5288	0.0028	-0.2172	0.2968	-0.0643	0.7658	-16.7371	-96.0369	-53.9969
42	2.8317	-0.313	0.8178	0.4109	-0.6589	1.2338	0.2061	-0.1374	-0.3366	-0.4309	0.0738	0.3101	0.414	-0.08	-0.2649	0.5281	-0.0342	-0.2343	0.3411	-0.0543	0.581	-0.4913	-88.6691	-57.0449
43	1.227	-0.7532	0.3319	1.0017	0.1748	1.7418	0.1801	-0.2948	-0.3958	-0.0413	-0.1297	0.1595	0.2488	-0.3702	-0.033	0.4628	-0.0959	-0.1774	0.5343	0.1235	0.5427	-0.1132	-87.5349	-33.8399
44	1.4344	-0.1077	1.9106	0.3672	-0.2754	2.5695	0.3748	-0.4775	-0.372	0.0899	0.0974	0.1288	0.4159	-0.5862	-0.4709	0.3248	-0.1227	-0.0693	0.6622	0.0619	0.424	-10.992	-72.7761	-33.8289
45	4.0185	-1.0825	0.7636	0.492	0.1473	0.7926	-0.0949	-0.8087	0.0432	0.0879	0.2308	0.0494	0.0667	-0.4688	-0.167	0.3916	-0.0862	-0.1271	0.7064	0.0426	0.6632	-24.1181	-75.1576	-36.9353
46	3.0021	1.0959	3.5111	1.2784	1.674	7.2964	-0.1086	0.1809	0.0068	-0.4778	-0.0304	0.4646	-1.2332	0.301	0.1133	0.8687	-0.049	-0.1522	0.4561	-0.0589	0.8873	-29.2468	13.1678	49.3565
47	2.0128	1.1276	-0.085	2.2345	0.9848	0.6382	0.3181	-0.3413	-0.0048	-0.1629	-0.5407	0.526	-0.2102	-0.0531	0.1941	0.4901	-0.015	-0.1789	0.428	-0.0797	0.6735	-21.8043	1.3003	51.9057
48	1.7893	0.3033	0.9955	2.0294	-0.6751	1.1511	0.0496	-0.1006	0.1922	-0.1287	-0.0948	0.2304	-0.2214	-0.0274	0.0353	0.4602	0.0414	-0.0493	0.4566	-0.1715	0.6055	-24.6483	-1.4005	57.9727
49	1.0963	-0.5617	0.7075	3.1942	-0.2768	0.912	0.1045	-0.2312	-0.0857	0.3898	0.0075	0.2708	0.0695	-0.042	-0.1054	0.4455	0.0033	0.013	0.5123	0.0014	0.4858	-22.8666	-24.8608	67.7867
50	3.293	-0.8133	0.3337	5.2623	0.5356	2.118	0.3145	-0.2356	-0.2531	0.3481	-0.1842	-0.3222	0.4925	-0.1352	-0.1448	0.5383	0.0486	-0.1039	0.478	0.0458	0.4759	-15.6104	-37.0983	73.7551
51	1.7312	0.5571	0.3399	3.9166	1.9277	1.4693	0.1556	-0.2225	-0.0706	0.2501	-0.0331	-0.4088	0.0917	0.3892	-0.0985	0.531	-0.0446	-0.0794	0.503	0.1111	0.506	-8.5733	-21.1664	68.2649
52	1.999	0.5534	0.7489	2.0223	0.7773	1.9281	0.1378	-0.5522	0.4939	0.4547	-0.1314	0.3229	-0.0579	-0.5318	-0.0311	0.5244	0.1156	0.0901	0.6753	-0.0533	0.5688	-30.0884	-12.8394	73.9508
53	3.3168	-0.8312	-1.1094	4.0846	1.1392	3.4559	0.2449	0.4405	0.4367	0.3786	-0.4521	0.5246	0.2773	-0.2295	0.199	0.4532	0.0271	-0.0269	0.5275	-0.0612	0.6474	-37.6519	-19.6329	59.2285
54	0.1851	-0.4144	0.3437	2.6598	-0.2668	2.4655	0.4202	-0.569	-0.2129	0.1678	-0.1889	1.01	0.5457	-0.8922	-0.2001	0.3775	-0.1167	0.0537	0.79	0.1285	0.8019	-38.9794	-33.6211	59.4783
55	0.1164	-0.0279	-0.1365	3.2483	1.5104	1.2401	-0.0894	-0.2741	0.1221	0.7919	-0.1195	0.6277	0.065	-0.196	0.1861	0.7614	0.246	0.0129	1.2569	-0.1732	0.5771	-14.1861	-49.7755	-10.3289
56	0.5223	-0.798	0.1315	1.6089	-0.2992	0.3583	-0.2655	-0.4912	0.3097	0.4647	0.2607	0.1163	-0.2908	-0.6294	-0.0102	0.5302	0.2565	-0.092	0.97	-0.2405	0.7804	-19.8109	-42.7017	-23.8898
57	1.1154	-0.6537	0.5943	1.2763	-0.1792	2.0086	-0.1308	-0.3249	0.378	0.0572	0.2711	-0.133	-0.2785	-0.1303	-0.1148	0.4435	0.1081	-0.1277	0.5212	-0.1779	0.8271	-21.8372	-32.3309	-47.6011
58	2.0819	-0.5184	0.5065	2.6953	-0.3153	2.6781	0.0437	-0.4688	0.3872	-0.1914	0.1627	0.0987	-0.2437	-0.5309	-0.1723	0.4775	0.1019	-0.1199	0.5271	-0.0906	0.7234	-31.0053	-31.7388	-55.8095
59	0.0343	-0.0412	-0.2212	1.518	-0.2139	1.4974	-0.2554	-0.3893	0.6046	0.1778	0.3546	-0.1153	-0.4958	-0.4577	-0.1098	0.6709	0.2913	-0.195	0.7836	-0.3129	1.1214	-22.385	-24.9987	-36.956
60	1.0686	1.0335	1.1158	2.4552	0.6046	4.6279	-0.0146	-0.3471	0.5097	-0.0418	-0.193	-0.4464	0.1391	-0.0224	0.2381	0.3349	0.1214	-0.0985	0.4873	-0.1689	0.8066	-7.2188	-41.7026	-42.7186
61	2.0018	-0.8867	-0.5271	1.6227	-0.3661	1.7431	0.0591	-0.1479	0.7467	-0.6218	0.0883	-0.2846	-0.0016	0.4143	-0.144	0.4981	-0.0201	0.0406	0.4856	-0.1031	0.805	-6.9304	-43.2669	-56.2624

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 43 through 212 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 213 through 523 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 524 through 603 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 43 through 212 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 213 through 523 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 524 through 603 )
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 43 through 212 )
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 213 through 333 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 334 through 382 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 383 through 510 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 511 through 603 )
12	X-RAY DIFFRACTION	12	chain 'D' and (resid 43 through 110 )
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 111 through 271 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 272 through 333 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 334 through 382 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 383 through 523 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 524 through 603 )
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 43 through 212 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 213 through 333 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 334 through 382 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 383 through 603 )
22	X-RAY DIFFRACTION	22	chain 'F' and (resid 43 through 217 )
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 218 through 333 )
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 334 through 523 )
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 524 through 603 )
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 40 through 90 )
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 91 through 148 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 149 through 212 )
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 213 through 271 )
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 272 through 382 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 383 through 414 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 415 through 452 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 453 through 523 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 524 through 560 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 561 through 603 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 43 through 76 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 77 through 148 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 149 through 212 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 213 through 271 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 272 through 333 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 334 through 382 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 383 through 452 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 453 through 523 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 524 through 560 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 561 through 603 )
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 43 through 76 )
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 77 through 110 )
48	X-RAY DIFFRACTION	48	chain 'I' and (resid 111 through 212 )
49	X-RAY DIFFRACTION	49	chain 'I' and (resid 213 through 333 )
50	X-RAY DIFFRACTION	50	chain 'I' and (resid 334 through 382 )
51	X-RAY DIFFRACTION	51	chain 'I' and (resid 383 through 452 )
52	X-RAY DIFFRACTION	52	chain 'I' and (resid 453 through 523 )
53	X-RAY DIFFRACTION	53	chain 'I' and (resid 524 through 560 )
54	X-RAY DIFFRACTION	54	chain 'I' and (resid 561 through 603 )
55	X-RAY DIFFRACTION	55	chain 'J' and (resid 43 through 76 )
56	X-RAY DIFFRACTION	56	chain 'J' and (resid 77 through 212 )
57	X-RAY DIFFRACTION	57	chain 'J' and (resid 213 through 333 )
58	X-RAY DIFFRACTION	58	chain 'J' and (resid 334 through 414 )
59	X-RAY DIFFRACTION	59	chain 'J' and (resid 415 through 523 )
60	X-RAY DIFFRACTION	60	chain 'J' and (resid 524 through 560 )
61	X-RAY DIFFRACTION	61	chain 'J' and (resid 561 through 600 )

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