PDB-4z0z: Inactive aurone synthase (polyphenol oxidase) from natural source...

ID or keywords:

Entry

Database: PDB / ID: 4z0z

Title

Inactive aurone synthase (polyphenol oxidase) from natural source, sulfohistidine ~ 90 %

Components

(Aurone synthase) x 2

Keywords

OXIDOREDUCTASE / Polyphenol oxidase / Type III copper protein / Sulfohistidine / Inactivation

Function / homology

Function and homology information

catechol oxidase activity / pigment biosynthetic process / metal ion binding
Similarity search - Function

Biological species

Coreopsis grandiflora (plant)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.6 Å

Authors

Molitor, C. / Mauracher, S.G. / Rompel, A.

Funding support

Austria, 1items

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2016
Title: Aurone synthase is a catechol oxidase with hydroxylase activity and provides insights into the mechanism of plant polyphenol oxidases.
Authors: Molitor, C. / Mauracher, S.G. / Rompel, A.

History

Deposition	Mar 26, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Apr 6, 2016	Provider: repository / Type: Initial release
Revision 1.1	Apr 13, 2016	Group: Database references
Revision 1.2	Feb 20, 2019	Group: Advisory / Data collection / Derived calculations Category: diffrn_source / pdbx_data_processing_status ...diffrn_source / pdbx_data_processing_status / pdbx_validate_close_contact / struct_conn Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.3	Jul 10, 2019	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.4	Jan 10, 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 / struct_conn_type Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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 / _struct_conn.ptnr2_label_seq_id / _struct_conn_type.id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4z0z.cif.gz	830.2 KB	Display	PDBx/mmCIF format
PDB format	pdb4z0z.ent.gz	696.2 KB	Display	PDB format
PDBx/mmJSON format	4z0z.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	4z0z_validation.pdf.gz	475 KB	Display	wwPDB validaton report
Full document	4z0z_full_validation.pdf.gz	480.2 KB	Display
Data in XML	4z0z_validation.xml.gz	71 KB	Display
Data in CIF	4z0z_validation.cif.gz	109 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/z0/4z0z ftp://data.pdbj.org/pub/pdb/validation_reports/z0/4z0z	HTTPS FTP

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Related structure data

Related structure data	4z0ySC 4z11C 4z12C 4z13C S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4z0y-2 4z0y-3 4z0y-1 4z10-3 4z10-1 4z10-2 3bef-d 6uqw-d 1cbw-d 1t8l-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) 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

4z0ySC

4z11C

4z12C

4z13C

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: Aurone synthase

E: Aurone synthase

B: Aurone synthase

F: Aurone synthase

C: Aurone synthase

G: Aurone synthase

D: Aurone synthase

H: Aurone synthase

hetero molecules

167 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

D: Aurone synthase

H: Aurone synthase

hetero molecules

A: Aurone synthase

E: Aurone synthase

hetero molecules

defined by author
83.5 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

A: Aurone synthase

E: Aurone synthase

hetero molecules

D: Aurone synthase

H: Aurone synthase

hetero molecules

defined by author&software
83.5 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

B: Aurone synthase

F: Aurone synthase

C: Aurone synthase

G: Aurone synthase

hetero molecules

defined by author&software
83.5 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	51.530, 183.520, 78.090
Angle α, β, γ (deg.)	90.00, 94.50, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Aurone synthase Mass: 40169.785 Da / Num. of mol.: 4 / Fragment: UNP residues 86-435 / Source method: isolated from a natural source / Details: Sulfonation at His252 (254) / Source: (natural) Coreopsis grandiflora (plant) / Tissue: petals / References: UniProt: A0A075DN54
#2: Protein/peptide	Aurone synthase Mass: 1528.596 Da / Num. of mol.: 4 / Fragment: UNP residues 523-537 / Source method: isolated from a natural source Details: C-terminal fragment. Cleaved from activated protein but attached via disulphide bond. Source: (natural) Coreopsis grandiflora (plant) / Tissue: petals / References: UniProt: A0A075DN54
#3: Chemical	ChemComp-CU / COPPER (II) ION Mass: 63.546 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cu
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2043 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.21 Å³/Da / Density % sol: 44.29 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.4 Details: 23-25 % PEG-4000, 500 mM sodium chloride, 100 mM sodium formiate, 50 mM sodium citrate, pH 6.4

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.9173 Å
Detector	Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: May 15, 2013
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9173 Å / Relative weight: 1
Reflection	Resolution: 1.6→48.1 Å / Num. obs: 187071 / % possible obs: 98.73 % / Redundancy: 3.46 % / R_merge(I) obs: 0.107 / Net I/σ(I): 8.1
Reflection shell	Resolution: 1.6→1.66 Å / Redundancy: 3.54 % / R_merge(I) obs: 0.83 / Mean I/σ(I) obs: 1.6 / % possible all: 99.87

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Processing

Software

Name	Version	Classification
PHENIX	(phenix.refine: 1.9_1692)	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4Z0Y

4z0y

Resolution: 1.6→48.1 Å / SU ML: 0.19 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 19.61 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1996	9354	5 %
R_work	0.1646	-	-
obs	0.1664	187064	98.73 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.6→48.1 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11399	0	4	2043	13446

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	11788
X-RAY DIFFRACTION	f_angle_d	1.061	16046
X-RAY DIFFRACTION	f_dihedral_angle_d	12.284	4239
X-RAY DIFFRACTION	f_chiral_restr	0.042	1633
X-RAY DIFFRACTION	f_plane_restr	0.005	2132

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 (%)
1.6-1.6182	0.2906	316	0.2697	6016	X-RAY DIFFRACTION	100
1.6182-1.6372	0.2944	315	0.2668	5980	X-RAY DIFFRACTION	100
1.6372-1.6572	0.2845	315	0.2465	5986	X-RAY DIFFRACTION	100
1.6572-1.6782	0.2746	312	0.2437	5927	X-RAY DIFFRACTION	100
1.6782-1.7002	0.2656	316	0.2373	6012	X-RAY DIFFRACTION	100
1.7002-1.7235	0.2996	312	0.2381	5923	X-RAY DIFFRACTION	100
1.7235-1.7482	0.2747	312	0.2294	5930	X-RAY DIFFRACTION	99
1.7482-1.7743	0.2572	318	0.2096	6031	X-RAY DIFFRACTION	99
1.7743-1.802	0.2478	312	0.2065	5927	X-RAY DIFFRACTION	100
1.802-1.8315	0.2443	314	0.1935	5965	X-RAY DIFFRACTION	100
1.8315-1.8631	0.223	313	0.1869	5962	X-RAY DIFFRACTION	100
1.8631-1.897	0.2161	315	0.1745	5965	X-RAY DIFFRACTION	99
1.897-1.9335	0.2138	311	0.1685	5922	X-RAY DIFFRACTION	99
1.9335-1.9729	0.2153	314	0.1678	5955	X-RAY DIFFRACTION	99
1.9729-2.0158	0.1925	307	0.1619	5831	X-RAY DIFFRACTION	98
2.0158-2.0627	0.2068	308	0.1616	5868	X-RAY DIFFRACTION	97
2.0627-2.1143	0.19	295	0.1582	5606	X-RAY DIFFRACTION	95
2.1143-2.1715	0.2032	299	0.152	5671	X-RAY DIFFRACTION	94
2.1715-2.2354	0.2059	316	0.1536	6012	X-RAY DIFFRACTION	100
2.2354-2.3075	0.1945	314	0.1481	5960	X-RAY DIFFRACTION	100
2.3075-2.39	0.1847	313	0.1495	5952	X-RAY DIFFRACTION	100
2.39-2.4857	0.2114	316	0.1492	5999	X-RAY DIFFRACTION	100
2.4857-2.5988	0.1736	313	0.1446	5944	X-RAY DIFFRACTION	99
2.5988-2.7358	0.1845	314	0.1482	5972	X-RAY DIFFRACTION	99
2.7358-2.9072	0.1909	314	0.1481	5967	X-RAY DIFFRACTION	99
2.9072-3.1316	0.1855	313	0.1475	5940	X-RAY DIFFRACTION	99
3.1316-3.4467	0.1785	312	0.1476	5931	X-RAY DIFFRACTION	98
3.4467-3.9453	0.1432	303	0.1409	5763	X-RAY DIFFRACTION	96
3.9453-4.9698	0.1732	307	0.1468	5820	X-RAY DIFFRACTION	97
4.9698-48.1216	0.2084	315	0.1808	5973	X-RAY DIFFRACTION	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	0.0237	0.0293	0.0034	0.0573	-0.0171	0.0167	0.0519	-0.1961	0.0207	0.1706	-0.0529	-0.0291	0.0453	-0.0645	-0.0001	0.1507	-0.0218	0.0201	0.1818	-0.0146	0.1298	-22.8879	-29.2589	-8.6479
2	0.115	0.0141	0.1397	0.153	0.1781	0.3095	-0.0549	-0.131	-0.0574	0.1859	0.1489	-0.053	0.0105	0.0115	0.0398	0.1565	0.0093	-0.0182	0.1542	-0.005	0.1229	-8.0195	-30.2494	-9.1943
3	0.0519	0.0474	0.0462	0.0385	0.0519	0.0484	0.1594	0.002	-0.053	-0.1589	-0.2025	0.2152	0.0442	-0.1448	0.0022	0.2801	0.0465	-0.0257	0.2379	-0.0349	0.2939	-29.9292	-24.8513	-26.7459
4	0.8521	-0.5566	0.2073	0.547	-0.284	0.1686	0.0623	0.0862	-0.1353	-0.5456	0.0034	-0.0019	-0.1712	-0	0.097	0.2898	-0.0378	0.0577	0.1742	-0.0284	0.1596	-12.8106	-35.7297	-40.5936
5	0.2001	0.1439	-0.0153	0.738	0.4067	0.383	0.0132	-0.0265	-0.0096	-0.0507	-0.0172	0.0125	-0.0082	-0.0367	0.0123	0.1262	-0.0093	0.0144	0.1247	-0.0008	0.1073	-16.8421	-31.9391	-19.3933
6	0.2949	0.0898	-0.0583	0.8447	-0.4747	0.3113	-0.0279	0.0417	-0.0654	-0.5114	0.1522	-0.1192	-0.0171	0.0016	0.2457	0.1517	-0.0203	0.068	0.1368	-0.0421	0.1596	-8.089	-37.641	-35.0033
7	0.0447	-0.0463	-0.0479	0.0885	-0.0097	0.1192	0.0561	0.0478	-0.0912	-0.2311	0.0444	-0.5673	-0.0095	0.1678	0.0109	0.1643	-0.0008	0.0283	0.2307	-0.0759	0.3517	2.9226	-41.6497	-26.5498
8	0.1816	0.177	0.1441	0.5388	0.1848	0.2777	-0.0307	-0.0583	-0.2048	0.1079	0.0916	-0.0392	0.1179	0.0595	0.148	0.1841	-0.0127	-0.0049	0.1634	-0.0249	0.2165	-13.9316	-54.4473	-22.4876
9	0.002	0.005	0.0042	0.0643	-0.0094	0.0026	0.0049	-0.1452	-0.1761	0.2837	0.0844	-0.1064	0.097	-0.0527	-0	0.2046	-0.0168	-0.024	0.1857	-0.0103	0.2172	-13.7863	-49.6793	-17.5992
10	0.5044	-0.0063	0.0253	0.8996	0.4572	0.3489	0.0063	0.0349	-0.1075	-0.0195	0.0298	-0.0578	0.0252	-0.024	0.2113	0.1282	-0.013	0.0016	0.119	-0.01	0.1266	-17.1087	-41.3501	-22.6671
11	0.2401	0.0644	0.1317	0.2281	-0.1471	0.2108	0.0321	-0.0325	-0.0542	-0.0666	-0.0238	0.137	-0.0123	-0.1591	0.0011	0.1495	-0.0022	-0.0035	0.1445	-0.0177	0.1408	-26.4743	-35.1196	-29.2182
12	0.0103	0.0017	-0.0096	0.0227	-0.0118	0.016	0.1375	-0.2746	-0.3098	-0.1693	-0.1422	0.2082	0.1236	0.0395	-0.0001	0.3814	-0.0243	-0.0602	0.2742	-0.0149	0.4244	-7.4961	-67.6564	-26.1663
13	0.0128	0.015	0.0259	0.2771	-0.2443	0.2013	-0.0133	0.0595	0.0843	-0.0603	0.012	-0.0518	-0.0109	-0.0127	0	0.1534	0.0039	0.0102	0.1373	-0.0029	0.1501	-3.4389	-1.0864	-13.8761
14	0.6113	-0.4082	-0.2165	0.4131	-0.0875	0.4821	0.0779	0.0546	0.1339	0.3474	0.1028	-0.2841	-0.0786	0.035	0.3277	0.2883	-0.057	-0.1104	0.2321	0.0024	0.147	9.1647	-2.329	9.6814
15	0.4459	0.0475	-0.255	0.0895	-0.1174	0.2452	0.1135	-0.3344	0.0417	0.1788	-0.0006	-0.0721	-0.088	-0.1121	0.3346	0.2841	-0.0233	-0.0424	0.2001	-0.0141	0.0918	-4.8615	-0.1648	17.9023
16	0.4045	0.1133	-0.0171	0.598	-0.2157	0.3995	-0.0005	-0.0043	0.0309	0.0747	-0.0162	-0.1345	-0.07	-0.0011	-0.0079	0.1263	0.0041	-0.0202	0.1093	0.0023	0.1083	0.516	-3.5088	-2.2446
17	0.0947	0.0678	0.0727	0.5269	-0.1812	0.1525	0.1382	-0.2457	-0.0375	0.3208	-0.1902	0.0164	0.0914	-0.0925	-0.048	0.2583	-0.0327	-0.0212	0.2208	0.0005	0.1086	-10.4775	-12.5134	15.0748
18	0.1275	0.0012	-0.1243	0.0611	0.0441	0.1311	0.0671	-0.1059	-0.0036	0.2259	-0.1242	0.067	0.0816	-0.16	-0.0001	0.2117	-0.0398	0.0077	0.207	-0.0094	0.1244	-15.9398	-15.3112	6.6193
19	0.0446	-0.0243	0.036	0.1531	0.0591	0.0746	0.0474	-0.0315	-0.0163	0.1405	0.0024	-0.0716	0.2295	-0.1809	0.0045	0.3053	-0.0137	-0.0452	0.1928	0.0416	0.1648	-6.7167	-28.2297	10.6632
20	0.3327	0.1716	0.1071	0.3059	0.0887	0.0366	0.0659	0.1094	-0.2048	-0.1022	0.043	-0.2828	0.1755	0.0415	0.1349	0.152	0.0227	-0.0292	0.1184	0.0114	0.2277	8.2203	-22.5817	-6.3334
21	0.1491	0.1839	-0.0821	0.2165	-0.1276	0.0632	-0.0054	-0.0146	-0.031	0.0363	-0.0262	-0.0375	0.0112	-0.0657	-0.002	0.1335	-0.0051	-0.0037	0.1465	0.0019	0.0947	-8.8604	-15.1867	-3.7062
22	0.1514	0.0303	-0.1402	0.2578	0.0125	0.2562	0.0491	-0.0479	-0.0006	0.1507	-0.0655	-0.2852	-0.0274	0.114	-0.0041	0.1679	0.0082	-0.0361	0.1495	0.0181	0.1904	8.6573	-12.5734	0.7917
23	0.0721	0.0097	-0.0921	0.0005	-0.0222	0.1238	0.0378	-0.0174	0.0224	0.0759	-0.0027	-0.2946	-0.1693	0.2093	-0	0.1742	0.0043	-0.0087	0.1898	-0.0332	0.2563	13.136	-3.0125	-1.8826
24	0.0617	-0.0341	-0.0467	0.0164	0.0244	0.0372	-0.0449	-0.1025	-0.1697	0.2372	-0.0058	-0.1082	0.2528	0.0255	-0.009	0.2629	-0.0073	-0.0759	0.1879	0.0265	0.1781	8.7986	-9.1474	13.0715
25	0.2428	0.1811	0.2727	0.2659	0.3715	0.5231	-0.0574	-0.1066	-0.181	-0.1357	-0.3852	0.0489	0.0717	0.0784	-0.0088	0.4556	-0.0397	0.0207	0.1933	0.0481	0.2836	-8.7163	-36.5757	8.0982
26	0.0577	-0.0198	0.0413	0.1171	-0.087	0.0683	-0.0492	-0.0202	0.084	0.101	-0.0247	-0.3462	-0.0275	0.0886	-0.004	0.1691	0.0086	-0.0074	0.1719	0.0248	0.2221	24.6195	-63.3003	20.2858
27	0.0817	-0.1191	0.0891	0.1786	-0.1426	0.1073	-0.0913	-0.0374	0.0691	0.3056	0.0563	-0.1156	0.127	0.1645	0.0001	0.2019	0.0116	-0.0303	0.1635	0.0048	0.1688	17.1298	-68.3469	26.0992
28	0.0012	0.0097	-0.0058	0.0615	-0.0511	0.0372	-0.0125	0.002	-0.1624	-0.1902	-0.1397	-0.0429	0.1674	0.0712	0.0001	0.2278	0.0624	0.0215	0.2156	0.0071	0.1874	13.7824	-68.6238	-0.9825
29	0.2801	-0.0784	-0.0198	0.8807	-0.0881	0.185	0.0127	-0.0183	-0.0161	-0.0381	-0.0272	-0.0037	0.016	-0.0024	-0.0028	0.1099	-0.0032	-0.0038	0.1189	0.0166	0.1285	10.1029	-62.581	13.8988
30	0.1363	-0.0587	-0.0787	0.1741	-0.0439	0.0849	-0.0159	-0.0068	0.0346	-0.0016	0.0159	0.2326	0.0039	-0.1061	0	0.1495	0.0067	0.0025	0.154	0.0085	0.198	-3.987	-58.7027	14.9908
31	0.1287	0.0273	0.1807	0.0829	0.0842	0.2437	-0.0547	-0.0865	0.1304	0.3607	0.0902	0.3426	-0.1917	-0.1094	-0.0068	0.2293	0.0346	0.0513	0.1743	-0.0036	0.2574	-1.7829	-44.0967	25.016
32	0.0288	-0.0069	-0.0215	0.0238	0.0168	0.0291	0.0261	-0.0317	0.0991	-0.1386	0.0882	0.2058	-0.1996	-0.1077	-0.0001	0.2595	-0.0252	-0.0301	0.1466	0.0186	0.2964	7.9647	-36.8286	10.6399
33	0.1214	0.0076	-0.1067	0.1219	0.0172	0.0854	0.0562	0.0102	0.1603	0.0119	-0.0008	-0.2057	-0.0714	0.0947	0.0125	0.1643	-0.0301	0.0016	0.1815	0.0247	0.2339	22.4575	-45.4756	13.5173
34	0.1432	-0.1555	0.0288	0.1623	-0.0305	-0.002	-0.0481	-0.0724	0.0817	0.2066	0.0568	-0.0341	-0.0818	-0.0932	0	0.2121	0.0111	0.006	0.1573	-0.0021	0.1529	8.4281	-52.5887	25.5022
35	0.1771	-0.0095	0.0174	0.2475	-0.0457	0.0874	0.024	0.0529	0.0823	-0.0915	-0.0451	-0.0265	0.011	0.0587	-0.0668	0.1283	0.0023	0.0238	0.1252	0.0396	0.16	12.6861	-51.4753	6.4395
36	0.2241	0.0898	0.0702	0.065	-0.0356	0.1356	0.0782	0.121	0.0305	-0.1629	-0.0589	0.0082	0.0117	0.0439	0	0.1578	0.0162	0.0011	0.1652	0.0258	0.1575	10.9874	-61.4085	2.4939
37	0.006	0.0097	0.0058	0.0116	0.0055	0.0048	0.0588	0.0797	0.0821	0.1467	0.2638	-0.0473	-0.1538	0.2288	0	0.4356	-0.0027	0.0167	0.3319	-0.0903	0.3973	2.0894	-28.1382	19.4435
38	0.12	-0.0052	0.0942	0.0968	0.0607	0.0999	-0.0231	0.0143	-0.0633	0.0619	-0.0086	-0.0936	0.03	-0.0111	0.0006	0.1209	-0.0064	0.0118	0.1498	0.0012	0.1453	-9.6351	0.8058	-28.0808
39	0.2015	0.0415	-0.0379	0.0862	0.0162	0.0964	0.0066	0.0976	-0.0962	-0.051	-0.0198	0.051	0.0542	0.0083	-0.0003	0.1553	0.003	-0.0124	0.1869	-0.0106	0.1379	-19.7793	-4.328	-42.827
40	0.1756	0.0495	-0.1977	0.0637	-0.021	0.2169	0.0287	0.0559	-0.2124	-0.02	0.0027	0.0432	0.0555	-0.0086	-0.0006	0.117	-0.0258	-0.0141	0.1524	-0.0013	0.1426	-33.9465	-6.663	-40.2469
41	0.5868	-0.0578	-0.0811	0.4062	-0.1153	0.1434	-0.0238	0.061	-0.0192	-0.0616	-0.0076	-0.0185	0.006	0.0074	-0.0376	0.1005	-0.0081	-0.0023	0.1284	0.002	0.0846	-17.6758	0.8395	-39.5044
42	0.0726	-0.0573	-0.0413	0.0812	-0.0023	0.0288	-0.0031	0.1033	0.0286	-0.0633	0.0349	0.1817	-0.0442	-0.0782	0.0001	0.1329	-0.0182	-0.0093	0.1899	0.0155	0.1454	-38.8042	6.4426	-38.2378
43	0.1119	-0.0024	0.0547	0.0819	0.1368	0.2927	-0.0447	-0.0262	0.1493	0.0473	0.0496	0.1092	-0.0022	-0.1209	-0.0069	0.1018	-0.0034	-0.0027	0.1548	0.0041	0.1579	-34.7096	14.3535	-29.7686
44	0.0713	0.0008	0.0477	0.1036	-0.049	0.0587	0.084	-0.0543	-0.0147	-0.0094	-0.0556	0.1074	-0.0028	-0.0141	0	0.1645	-0.0124	-0.0209	0.1874	0.0522	0.2158	-33.8919	24.4504	-40.383
45	0.0995	0.0377	-0.0826	0.1601	0.0352	0.105	-0.0212	0.0182	0.3211	-0.0389	0.0542	-0.1601	-0.0271	0.0405	0.1878	0.1475	-0.0317	0.0048	0.1712	0.0611	0.214	-11.0626	18.7564	-43.3616
46	0.3032	-0.1164	0.1013	0.0768	0.0071	0.2001	-0.0347	0.0463	0.05	-0.0198	0.0175	0.0035	-0.033	0.0029	-0	0.1093	-0.0064	-0.0136	0.1443	0.0089	0.1313	-23.4498	10.6159	-32.5083
47	0.3834	-0.0899	-0.3868	0.0876	0.086	0.4013	-0.1081	0.4192	0.1375	-0.0458	0.0057	-0.0372	0.0322	0.044	-0.0858	0.1943	-0.0333	-0.0042	0.2961	0.114	0.1785	-21.191	16.682	-53.1662
48	0.5128	-0.06	0.0435	0.139	-0.1242	0.2665	0.0335	0.289	-0.0756	-0.1413	-0.043	-0.0316	0.0204	0.0817	0.0471	0.1741	-0.0158	0.0135	0.2323	0.0022	0.1249	-14.0856	2.7496	-49.4435
49	0.0082	-0.0053	0.0124	0.0272	-0.0123	0.0126	-0.0907	-0.0332	0.0277	0.0922	0.1074	-0.0927	-0.145	0.1879	-0	0.2317	-0.0171	-0.0006	0.2205	0.0135	0.2394	-30.155	33.546	-38.482

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 1:15)
2	X-RAY DIFFRACTION	2	(chain A and resid 16:37)
3	X-RAY DIFFRACTION	3	(chain A and resid 38:49)
4	X-RAY DIFFRACTION	4	(chain A and resid 50:66)
5	X-RAY DIFFRACTION	5	(chain A and resid 67:136)
6	X-RAY DIFFRACTION	6	(chain A and resid 137:170)
7	X-RAY DIFFRACTION	7	(chain A and resid 171:186)
8	X-RAY DIFFRACTION	8	(chain A and resid 187:238)
9	X-RAY DIFFRACTION	9	(chain A and resid 239:257)
10	X-RAY DIFFRACTION	10	(chain A and resid 258:323)
11	X-RAY DIFFRACTION	11	(chain A and resid 324:347)
12	X-RAY DIFFRACTION	12	(chain E and resid 440:449)
13	X-RAY DIFFRACTION	13	(chain B and resid 1:41)
14	X-RAY DIFFRACTION	14	(chain B and resid 42:58)
15	X-RAY DIFFRACTION	15	(chain B and resid 59:70)
16	X-RAY DIFFRACTION	16	(chain B and resid 71:153)
17	X-RAY DIFFRACTION	17	(chain B and resid 154:167)
18	X-RAY DIFFRACTION	18	(chain B and resid 168:196)
19	X-RAY DIFFRACTION	19	(chain B and resid 197:214)
20	X-RAY DIFFRACTION	20	(chain B and resid 215:235)
21	X-RAY DIFFRACTION	21	(chain B and resid 236:280)
22	X-RAY DIFFRACTION	22	(chain B and resid 281:323)
23	X-RAY DIFFRACTION	23	(chain B and resid 324:339)
24	X-RAY DIFFRACTION	24	(chain B and resid 340:347)
25	X-RAY DIFFRACTION	25	(chain F and resid 441:449)
26	X-RAY DIFFRACTION	26	(chain C and resid 1:21)
27	X-RAY DIFFRACTION	27	(chain C and resid 22:38)
28	X-RAY DIFFRACTION	28	(chain C and resid 39:50)
29	X-RAY DIFFRACTION	29	(chain C and resid 51:136)
30	X-RAY DIFFRACTION	30	(chain C and resid 137:173)
31	X-RAY DIFFRACTION	31	(chain C and resid 174:210)
32	X-RAY DIFFRACTION	32	(chain C and resid 211:219)
33	X-RAY DIFFRACTION	33	(chain C and resid 220:245)
34	X-RAY DIFFRACTION	34	(chain C and resid 246:279)
35	X-RAY DIFFRACTION	35	(chain C and resid 280:320)
36	X-RAY DIFFRACTION	36	(chain C and resid 321:347)
37	X-RAY DIFFRACTION	37	(chain G and resid 440:448)
38	X-RAY DIFFRACTION	38	(chain D and resid 1:25)
39	X-RAY DIFFRACTION	39	(chain D and resid 26:58)
40	X-RAY DIFFRACTION	40	(chain D and resid 59:81)
41	X-RAY DIFFRACTION	41	(chain D and resid 82:152)
42	X-RAY DIFFRACTION	42	(chain D and resid 153:172)
43	X-RAY DIFFRACTION	43	(chain D and resid 173:196)
44	X-RAY DIFFRACTION	44	(chain D and resid 197:214)
45	X-RAY DIFFRACTION	45	(chain D and resid 215:235)
46	X-RAY DIFFRACTION	46	(chain D and resid 236:290)
47	X-RAY DIFFRACTION	47	(chain D and resid 291:302)
48	X-RAY DIFFRACTION	48	(chain D and resid 303:347)
49	X-RAY DIFFRACTION	49	(chain H and resid 439:447)

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