PDB-6izh: Crystal structure of deaminase AmnE from Pseudomonas sp. AP-3

ID or keywords:

Entry

Database: PDB / ID: 6izh

Title

Crystal structure of deaminase AmnE from Pseudomonas sp. AP-3

Components

2-aminomuconate deaminase

Keywords

HYDROLASE / Hexamer

Function / homology

Function and homology information

2-aminomuconate deaminase / 2-aminomuconate deaminase activity / :
Similarity search - Function

Biological species

Pseudomonas sp (bacteria)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 1.754 Å

Authors

Chen, Y.J. / Chen, Y.P. / Su, D.

Citation

Journal: Front Microbiol / Year: 2019
Title: A Unique Homo-Hexameric Structure of 2-Aminomuconate Deaminase in the BacteriumPseudomonas species AP-3.
Authors: Chen, Y. / Chen, Y. / Jiang, H. / Lu, D. / Hu, T. / Bi, G. / Ran, Y. / Yu, B. / Dong, H. / Su, D.

History

Deposition	Dec 19, 2018	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jan 2, 2019	Provider: repository / Type: Initial release
Revision 1.1	Feb 27, 2019	Group: Data collection / Database references / Category: citation_author
Revision 1.2	Oct 16, 2019	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.3	Nov 22, 2023	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 / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _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_symmetry

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	6izh.cif.gz	498.5 KB	Display	PDBx/mmCIF format
PDB format	pdb6izh.ent.gz	412.7 KB	Display	PDB format
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Validation report

Summary document	6izh_validation.pdf.gz	495.5 KB	Display	wwPDB validaton report
Full document	6izh_full_validation.pdf.gz	509.5 KB	Display
Data in XML	6izh_validation.xml.gz	53.7 KB	Display
Data in CIF	6izh_validation.cif.gz	76.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/iz/6izh ftp://data.pdbj.org/pub/pdb/validation_reports/iz/6izh	HTTPS FTP

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Related structure data

Related structure data	2dyyS S: Starting model for refinement
Similar structure data	5dc8-d 5dc7-d 5d1c-d 3ezt-d 3ezp-d 5d1b-d 4qa2-d 5bwz-d 7jvu-d 5dc5-d 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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#124 - Apr 2010 Concanavalin A and Circular Permutation similarity (1)

Deposited unit

A: 2-aminomuconate deaminase

B: 2-aminomuconate deaminase

C: 2-aminomuconate deaminase

D: 2-aminomuconate deaminase

E: 2-aminomuconate deaminase

F: 2-aminomuconate deaminase

G: 2-aminomuconate deaminase

H: 2-aminomuconate deaminase

I: 2-aminomuconate deaminase

hetero molecules

140 kDa, 9 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: 2-aminomuconate deaminase

B: 2-aminomuconate deaminase

C: 2-aminomuconate deaminase

D: 2-aminomuconate deaminase

E: 2-aminomuconate deaminase

F: 2-aminomuconate deaminase

hetero molecules

defined by author
Evidence: gel filtration, cross-linking
93.4 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

G: 2-aminomuconate deaminase

H: 2-aminomuconate deaminase

I: 2-aminomuconate deaminase

G: 2-aminomuconate deaminase

H: 2-aminomuconate deaminase

I: 2-aminomuconate deaminase

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

Unit cell

Length a, b, c (Å)	170.871, 54.781, 134.594
Angle α, β, γ (deg.)	90.00, 101.89, 90.00
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	C-201- MG
2	1	G-248- HOH

#1: Protein	2-aminomuconate deaminase Mass: 15551.647 Da / Num. of mol.: 9 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas sp (bacteria) / Gene: amnD Production host: Escherichia coli-Pichia pastoris shuttle vector pPpARG4 (others) References: UniProt: Q9KWS2, 2-aminomuconate deaminase
#2: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 980 / 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: 2.2 Å³/Da / Density % sol: 44.14 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 9.6 / Details: CAPSO,Magnesium chloridehexahydrate,PEG4000.

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Data collection

Diffraction	Mean temperature: 217 K / Serial crystal experiment: N
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU / Wavelength: 0.9778 Å
Detector	Type: RIGAKU / Detector: CCD / Date: Oct 5, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9778 Å / Relative weight: 1
Reflection	Resolution: 1.754→49.511 Å / Num. obs: 120742 / % possible obs: 99.3 % / Redundancy: 3.4 % / R_merge(I) obs: 0.901 / R_pim(I) all: 0.044 / Net I/σ(I): 28.25
Reflection shell	Resolution: 1.76→1.81 Å / R_merge(I) obs: 0.535 / Num. unique obs: 19456 / R_pim(I) all: 0.244

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Processing

Software

Name	Version	Classification
PHENIX	1.8.4_1496	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2DYY

2dyy

Resolution: 1.754→49.511 Å / SU ML: 0.18 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 18.68

	R_factor	Num. reflection	% reflection
R_free	0.1949	5840	4.84 %
R_work	0.157	-	-
obs	0.1588	120737	98.58 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.754→49.511 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9333	0	2	980	10315

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	9844
X-RAY DIFFRACTION	f_angle_d	0.98	13423
X-RAY DIFFRACTION	f_dihedral_angle_d	12.489	3676
X-RAY DIFFRACTION	f_chiral_restr	0.044	1508
X-RAY DIFFRACTION	f_plane_restr	0.006	1805

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 (%)
1.7541-1.774	0.2429	140	0.2053	2562	X-RAY DIFFRACTION	67
1.774-1.7949	0.2483	190	0.2018	3890	X-RAY DIFFRACTION	100
1.7949-1.8167	0.27	193	0.188	3826	X-RAY DIFFRACTION	100
1.8167-1.8397	0.2342	219	0.1825	3812	X-RAY DIFFRACTION	100
1.8397-1.864	0.2434	193	0.183	3814	X-RAY DIFFRACTION	99
1.864-1.8895	0.23	195	0.1793	3805	X-RAY DIFFRACTION	98
1.8895-1.9165	0.2314	163	0.1795	3827	X-RAY DIFFRACTION	100
1.9165-1.9451	0.2197	220	0.1734	3895	X-RAY DIFFRACTION	100
1.9451-1.9755	0.2221	172	0.1771	3864	X-RAY DIFFRACTION	100
1.9755-2.0079	0.2005	178	0.1718	3854	X-RAY DIFFRACTION	100
2.0079-2.0425	0.2136	203	0.1729	3911	X-RAY DIFFRACTION	100
2.0425-2.0796	0.1855	192	0.1676	3827	X-RAY DIFFRACTION	100
2.0796-2.1196	0.2314	194	0.1612	3880	X-RAY DIFFRACTION	100
2.1196-2.1629	0.2157	190	0.1695	3838	X-RAY DIFFRACTION	100
2.1629-2.2099	0.2226	207	0.1656	3883	X-RAY DIFFRACTION	100
2.2099-2.2613	0.2012	212	0.1589	3844	X-RAY DIFFRACTION	100
2.2613-2.3179	0.2112	191	0.1611	3839	X-RAY DIFFRACTION	100
2.3179-2.3806	0.2247	202	0.1726	3871	X-RAY DIFFRACTION	99
2.3806-2.4506	0.1874	179	0.1657	3816	X-RAY DIFFRACTION	99
2.4506-2.5297	0.2072	211	0.1661	3872	X-RAY DIFFRACTION	100
2.5297-2.6201	0.1943	188	0.1673	3910	X-RAY DIFFRACTION	100
2.6201-2.725	0.189	200	0.1622	3875	X-RAY DIFFRACTION	100
2.725-2.849	0.2154	206	0.1659	3879	X-RAY DIFFRACTION	100
2.849-2.9992	0.2036	202	0.17	3888	X-RAY DIFFRACTION	100
2.9992-3.1871	0.2147	205	0.1687	3887	X-RAY DIFFRACTION	100
3.1871-3.4331	0.1877	213	0.1569	3892	X-RAY DIFFRACTION	100
3.4331-3.7785	0.1761	191	0.1373	3863	X-RAY DIFFRACTION	99
3.7785-4.325	0.1531	203	0.128	3939	X-RAY DIFFRACTION	100
4.325-5.4479	0.1448	188	0.1197	3979	X-RAY DIFFRACTION	100
5.4479-49.5311	0.1931	200	0.1568	4055	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	3.2628	0.007	-1.0345	3.6485	-0.6062	4.0349	0.2724	-0.0805	0.7574	-0.2256	-0.1496	0.4435	-0.5548	-0.1755	-0.1222	0.2631	0.0319	0.0504	0.2901	-0.0206	0.3308	165.7562	-1.1833	21.4586
2	2.0564	0.7869	0.5354	2.1413	0.6653	1.6221	-0.1145	0.0059	0.4072	-0.0357	0.0351	0.3725	-0.1547	-0.1336	0.0793	0.1753	0.0301	0.0039	0.2037	-0.0103	0.2055	171.7013	-0.8733	26.6688
3	4.7229	5.9484	-0.2899	7.5052	-0.4363	0.2952	0.3079	-0.3208	0.6824	0.594	-0.2407	0.211	-0.1088	-0.0297	0.0331	0.2544	0.0043	0.0408	0.2076	-0.0268	0.267	186.5717	11.9502	30.985
4	5.4091	7.1126	-5.897	9.3569	-7.7655	6.4825	0.211	-0.5089	-0.0615	0.2821	-0.4953	0.0175	-0.1244	0.3137	0.2126	0.2119	-0.0178	-0.002	0.1827	-0.0195	0.2094	190.9181	8.4077	31.4117
5	2.4148	0.6945	0.1518	0.5774	-0.333	0.8499	0.0209	-0.2134	0.0385	0.0488	-0.0499	0.0471	-0.0901	-0.0893	0.0281	0.1817	-0.0093	0.0368	0.2041	-0.0036	0.165	173.3213	-4.2306	33.7274
6	9.7108	0.0824	-4.3182	0.4899	-0.3185	2.6854	0.0376	-0.3318	-0.1796	0.2511	-0.013	0.0719	-0.0339	-0.0188	-0.0329	0.2339	-0.0195	0.0158	0.206	-0.0067	0.1756	183.6514	-6.8207	39.4007
7	2.9401	2.2301	1.8157	1.727	1.2176	2.3806	-0.2593	-0.9103	-0.1156	1.2872	0.0739	0.7826	0.445	-0.3581	0.1299	0.3482	0.0515	0.1576	0.3142	0.0599	0.2679	172.1372	-13.996	41.5387
8	1.6013	0.3365	-0.5543	0.955	-0.383	1.1926	-0.0272	-0.0545	0.0041	0.0508	-0.0119	0.0564	-0.0467	-0.1153	0.0302	0.1314	-0.007	0.0124	0.1522	-0.0113	0.1366	178.1735	-7.3341	27.9294
9	5.0883	1.7651	0.8014	0.6422	0.3587	0.2852	-0.4661	-0.7454	-0.4072	0.719	-0.0512	-0.5625	-0.0185	-0.2334	0.3746	0.9863	-0.2237	-0.2241	0.7335	0.0618	0.8596	177.9089	-25.7277	42.7966
10	3.7765	-0.3095	0.3929	4.0251	0.3771	4.7787	0.211	-0.5504	0.0398	0.244	-0.0495	-0.3031	-0.1631	-0.0485	-0.1298	0.2238	-0.0218	0.0411	0.2337	0.0124	0.2547	173.2353	-21.0813	35.5241
11	2.6577	0.6806	1.1961	2.1856	-0.5403	2.5512	-0.2392	-0.6628	-0.505	0.4683	0.1354	-0.3396	0.1069	0.2216	0.0531	0.3044	0.0386	-0.0438	0.2633	0.0523	0.2222	196.6745	-24.8312	36.3142
12	1.6421	0.2113	0.1487	1.1344	0.0186	1.364	-0.0061	-0.0407	-0.1207	0.057	0.0308	0.0673	0.1123	-0.0557	-0.026	0.1562	-0.0014	0.0175	0.1224	0.0086	0.1631	183.6386	-26.595	26.1762
13	4.4915	-1.5641	-2.1499	2.1373	0.5174	3.3006	-0.1916	0.2111	-0.2273	-0.0694	0.042	0.185	0.2707	-0.2052	0.1486	0.1807	-0.051	-0.0129	0.1688	0.0082	0.1544	173.261	-26.9542	12.6864
14	1.5101	0.2488	0.2888	1.1523	0.2232	0.4857	0.0383	0.1615	0.0444	-0.0992	-0.0072	-0.0459	0.0333	-0.0027	-0.0267	0.1868	-0.0012	0.0002	0.2064	0.023	0.1518	180.0793	-11.7065	6.6924
15	1.8552	0.1653	0.1356	1.002	-0.052	1.221	-0.0315	0.0585	0.0343	-0.0712	0.0232	0.0627	0.0437	-0.1681	-0.002	0.1449	-0.0186	0.011	0.1657	0.01	0.135	177.1036	-12.6516	14.8401
16	5.8702	-5.7975	1.8555	6.6218	-3.6559	6.0347	-0.4008	0.0985	0.7913	0.3824	-0.1275	-0.2852	-0.6167	0.486	0.4174	0.2239	-0.0672	-0.013	0.1522	-0.0039	0.206	214.7677	20.3728	19.7044
17	2.6387	0.2446	0.5057	0.8681	-0.5296	1.5313	-0.1605	0.0051	0.1363	0.0605	0.0961	-0.072	-0.045	-0.0623	0.0285	0.1957	-0.0053	-0.011	0.1352	-0.0062	0.1826	210.75	14.3467	23.0178
18	1.546	-0.4968	-0.0091	0.8133	0.1076	0.9192	0.0353	-0.1371	0.0724	-0.0615	0.0445	-0.0684	-0.105	0.0231	-0.0439	0.1838	-0.0232	-0.0031	0.1336	0.0129	0.1865	209.2067	12.6841	16.5446
19	4.8093	3.8027	-2.8894	5.1641	-0.7426	2.9356	-0.3127	0.4678	0.6396	-0.1709	0.4154	0.9682	-0.1205	-0.4837	-0.1151	0.2534	0.0178	0.0009	0.2306	0.0698	0.3535	188.392	12.0987	11.4506
20	1.9024	-0.95	1.9317	1.9173	1.5349	8.5427	0.3336	0.4954	0.4257	-0.0606	0.1183	0.5732	-0.2807	-0.7891	-0.3325	0.1893	-0.0132	0.0353	0.2734	0.0637	0.328	187.0621	6.7445	11.6126
21	2.8474	1.1425	0.1034	1.3564	0.3325	0.8122	-0.0573	0.1641	0.1831	-0.0315	0.0555	-0.016	-0.0884	0.0017	0.0069	0.1838	-0.0053	0.0206	0.1524	0.0043	0.169	209.5306	9.4049	9.3304
22	6.2557	4.5869	-2.7945	4.4717	-2.1156	2.2862	-0.059	0.2318	0.1889	-0.3882	0.1256	0.0708	0.1031	0.0417	-0.0683	0.1771	-0.0086	0.0103	0.2064	-0.0009	0.1797	203.588	0.2889	3.8392
23	2.0868	0.2746	-0.7368	1.0844	-0.1399	0.7812	0.0068	-0.0167	-0.0839	-0.1035	-0.031	-0.0933	0.0157	0.0305	0.036	0.167	-0.0148	0.0003	0.1355	0.0067	0.1454	209.1445	3.4559	13.186
24	6.579	3.9122	0.8467	9.1027	0.1509	1.7937	-0.395	0.4298	-0.2179	-0.8003	0.1259	0.2269	0.5704	-0.2867	0.2823	0.3436	-0.0939	0.0634	0.31	-0.0481	0.3001	222.0999	-5.0932	6.8661
25	0.9256	0.9386	0.1607	2.6176	0.7775	0.8003	-0.0184	0.0871	-0.1202	-0.0071	0.0563	-0.1688	0.0251	0.0178	0.0001	0.1594	0.009	0.0315	0.1603	-0.0005	0.1772	215.5286	-12.3433	8.3684
26	7.4197	-0.7453	0.8726	2.7842	-1.1114	4.888	0.0648	0.3763	-0.6959	0.0227	0.0221	0.3308	0.5503	-0.5068	-0.0717	0.2127	-0.0405	-0.001	0.2004	-0.0447	0.3223	199.5587	-27.0542	10.925
27	1.7407	0.7245	0.1174	1.4184	-0.2239	1.0073	-0.0514	0.0142	-0.0911	-0.0421	0.0939	-0.2855	0.0717	0.1585	-0.0232	0.1576	0.0056	0.0236	0.1476	-0.0231	0.2236	218.4896	-14.87	15.6394
28	2.0288	-0.4304	-1.486	1.54	0.4991	1.7194	-0.0246	-0.1896	-0.2037	0.3237	0.0762	-0.1965	0.1805	0.0596	-0.0548	0.2092	0.0212	-0.0248	0.1594	-0.008	0.218	213.3952	-19.523	24.5694
29	1.4022	0.2697	0.0276	1.0312	0.2462	1.1484	0.0405	-0.0678	-0.0596	0.0805	0.0007	-0.1186	0.1014	-0.0362	-0.0464	0.1478	0.0005	-0.0063	0.1102	-0.0049	0.1488	210.8906	-12.1738	19.5215
30	5.6865	3.0783	0.1682	3.1042	-0.1146	1.0681	-0.1335	0.202	0.2763	-0.1698	0.1038	-0.0554	-0.0094	0.1529	0.0319	0.1657	-0.0092	0.0298	0.1516	-0.0068	0.2198	223.0371	-6.7877	15.7691
31	1.6067	1.232	-2.2867	4.6269	-1.1792	5.6198	-0.0158	-0.3633	-0.0245	0.3322	-0.0785	-0.331	0.2772	0.3276	0.1508	0.2422	0.0254	-0.1047	0.2711	-0.0343	0.2676	223.3859	-8.3429	33.5954
32	2.4857	-0.0201	-0.5272	1.6845	0.3094	1.9395	-0.0511	-0.1163	-0.3829	0.348	-0.0074	-0.258	0.1626	0.0595	0.0585	0.2312	0.019	-0.0958	0.168	-0.0038	0.2049	217.5547	-4.3974	33.943
33	7.6219	2.036	-0.7239	3.554	-0.6743	2.0549	0.6008	-1.153	-0.3781	0.6208	-0.1561	0.2893	0.7967	-0.6966	-0.3486	0.4315	-0.1126	-0.0331	0.4212	0.0755	0.2655	200.5095	-8.5072	44.8103
34	2.2545	2.6107	-2.9364	3.2277	-3.5593	3.9501	0.424	-0.4746	0.2328	0.7424	-0.287	0.6547	0.1056	-0.3313	-0.1366	0.3913	-0.0329	-0.0033	0.2534	0.0058	0.2404	196.4869	-6.8785	41.748
35	1.7131	0.1754	-0.2589	0.8452	-0.1037	0.6244	0.0121	-0.138	0.0892	0.1563	-0.0025	-0.0646	-0.0552	0.0702	-0.0067	0.1983	-0.0056	-0.0218	0.1727	-0.0233	0.1668	211.7002	5.2571	33.9116
36	1.5581	0.8013	-0.259	1.2769	-0.1506	0.617	-0.0087	-0.0723	-0.1612	0.0685	0.0128	-0.1026	0.0504	0.0871	-0.0086	0.1852	0.003	-0.0065	0.1468	-0.0165	0.1736	211.1171	-1.439	28.4715
37	4.7926	6.5579	1.785	8.9759	2.3884	0.8676	-0.2773	0.2712	0.4807	-0.5285	0.3177	-0.3913	-0.1976	0.1702	-0.0219	1.0031	-0.0702	0.2206	0.8563	0.2888	1.4502	225.2398	-20.7821	40.9596
38	3.7649	-1.4654	-0.5289	3.7042	0.2743	3.8463	-0.0321	0.8299	0.1209	-0.4352	-0.1488	0.1148	-0.1373	-0.1715	0.1889	0.4272	0.1006	-0.1478	0.383	-0.0443	0.3053	220.9577	-26.8095	46.7692
39	2.2592	0.0684	0.993	1.7334	0.0576	1.8902	-0.1215	0.0486	0.3389	-0.3023	-0.0329	0.1953	-0.3348	-0.0816	0.1322	0.3266	0.0474	-0.0518	0.1953	-0.0077	0.1987	230.0106	-17.1634	56.1994
40	3.5681	0.8311	2.4767	0.2137	0.5849	1.7307	-0.2565	-0.6592	-0.2195	0.1901	-0.3183	0.3172	-0.0333	-0.2969	0.3787	1.618	-0.1129	0.1915	1.1136	-0.1182	0.6737	213.3394	-19.7282	73.8539
41	3.7263	-0.0443	-1.2176	6.6913	-0.4862	4.9642	0.2108	-0.4172	0.3897	0.0813	-0.0184	-0.251	-0.3876	-0.0811	-0.2031	0.2357	0.0872	-0.035	0.4093	-0.0889	0.3176	214.3087	-23.4206	65.5331
42	1.6613	-0.0472	0.2352	1.235	0.2284	2.2714	0.004	-0.1213	-0.1001	0.1023	-0.0398	0.2113	-0.0264	-0.4152	0.0364	0.1855	-0.0098	0.0231	0.2763	-0.0126	0.1778	223.6691	-33.2245	74.3855
43	5.5077	-1.946	1.4971	4.0484	-1.1887	3.959	-0.0167	0.244	-1.1653	0.0839	-0.077	0.4598	0.7712	-0.425	0.094	0.3463	-0.0858	-0.0078	0.4611	-0.1349	0.4364	217.4512	-45.6812	58.4733
44	4.2039	-2.0277	-2.3802	1.4583	1.6771	4.7343	-0.4176	-0.5521	-1.4114	0.4888	0.0785	-0.2378	1.2818	0.3693	0.221	0.5023	0.0062	0.0371	0.2873	0.0429	0.6221	230.6691	-50.408	57.7266
45	6.9719	-0.0462	4.2945	4.5917	-1.523	6.6908	0.602	0.3332	-1.1042	0.0614	-0.0872	-0.6642	0.7971	0.6752	-0.3563	0.4156	0.0527	-0.0755	0.3291	-0.0989	0.4654	245.0131	-50.5997	56.1294
46	2.2549	0.1972	0.0772	0.8103	0.4595	1.2839	-0.0279	0.2887	-0.2204	-0.2941	-0.0716	0.1237	-0.0119	-0.1279	0.0918	0.279	0.0104	-0.0559	0.2691	-0.0517	0.1883	229.2778	-39.7331	47.7553
47	2.5909	-0.5068	0.9495	1.4386	-0.2736	1.8273	0.0769	0.1712	-0.2203	-0.1042	-0.1665	0.2779	0.0891	-0.1444	0.1048	0.1818	0.009	-0.0196	0.2302	-0.0629	0.1715	228.9271	-37.7492	56.187

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 6 through 28 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 29 through 44 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 45 through 54 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 55 through 60 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 61 through 95 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 96 through 109 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 110 through 115 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 116 through 142 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 8 through 17 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 18 through 34 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 35 through 60 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 61 through 142 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 5 through 34 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 35 through 109 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 110 through 142 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 6 through 15 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 16 through 28 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 29 through 44 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 45 through 54 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 55 through 60 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 61 through 95 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 96 through 109 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 110 through 142 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 22 through 28 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 29 through 48 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 49 through 60 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 61 through 95 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 96 through 109 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 110 through 131 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 132 through 142 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 7 through 28 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 29 through 44 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 45 through 54 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 55 through 60 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 61 through 115 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 116 through 142 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 8 through 17 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 18 through 34 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 35 through 142 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 8 through 17 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 18 through 34 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 35 through 142 )
43	X-RAY DIFFRACTION	43	chain 'I' and (resid 7 through 34 )
44	X-RAY DIFFRACTION	44	chain 'I' and (resid 35 through 44 )
45	X-RAY DIFFRACTION	45	chain 'I' and (resid 45 through 60 )
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 61 through 115 )
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 116 through 142 )

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