PDB-4z11: Latent aurone synthase (polyphenol oxidase) from natural source

ID or keywords:

Entry

Database: PDB / ID: 4z11

Title

Latent aurone synthase (polyphenol oxidase) from natural source

Components

Aurone synthase

Keywords

OXIDOREDUCTASE / Polyphenol oxidase / Type III copper protein / Latent / Aurone synthase

Function / homology

Function and homology information

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

Biological species

Coreopsis grandiflora (plant)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 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	Mar 23, 2016	Provider: repository / Type: Initial release
Revision 1.1	Mar 30, 2016	Group: Database references
Revision 1.2	Apr 13, 2016	Group: Database references
Revision 1.3	Feb 20, 2019	Group: Advisory / Data collection / Derived calculations Category: pdbx_data_processing_status / pdbx_validate_close_contact ...pdbx_data_processing_status / pdbx_validate_close_contact / struct_conn / struct_conn_type
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 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
Revision 1.5	Nov 20, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4z11.cif.gz	1.1 MB	Display	PDBx/mmCIF format
PDB format	pdb4z11.ent.gz	937.6 KB	Display	PDB format
PDBx/mmJSON format	4z11.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	4z11_validation.pdf.gz	448.3 KB	Display	wwPDB validaton report
Full document	4z11_full_validation.pdf.gz	457.9 KB	Display
Data in XML	4z11_validation.xml.gz	70 KB	Display
Data in CIF	4z11_validation.cif.gz	97.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/z1/4z11 ftp://data.pdbj.org/pub/pdb/validation_reports/z1/4z11	HTTPS FTP

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Related structure data

Related structure data	4z0ySC 4z0zC 4z12C 4z13C S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4z14-7 4udp-2 4z14-3 4z13-2 4z14-5 4udq-2 4z12-2 4udr-1 6pvf-d 4z14-2 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

4z0ySC

4z0zC

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

B: Aurone synthase

C: Aurone synthase

D: Aurone synthase

hetero molecules

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

1

A: Aurone synthase

hetero molecules

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

2

B: Aurone synthase

hetero molecules

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

3

C: Aurone synthase

hetero molecules

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

4

D: Aurone synthase

hetero molecules

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

Unit cell

Length a, b, c (Å)	62.570, 174.100, 102.540
Angle α, β, γ (deg.)	90.00, 105.27, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Aurone synthase Mass: 59014.273 Da / Num. of mol.: 4 / Fragment: residues 86-602 / Source method: isolated from a natural source / Details: latent proenzyme / Source: (natural) Coreopsis grandiflora (plant) / Tissue: petals / References: UniProt: A0A075DN54
#2: Chemical	ChemComp-CU / COPPER (II) ION Mass: 63.546 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Cu
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 520 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.28 Å³/Da / Density % sol: 46.05 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.4 Details: 15 % PEG-4000, 100 mM magnesium chloride, 60 mM sodium citrate, pH 7.4

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.972499 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Nov 9, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.972499 Å / Relative weight: 1
Reflection	Resolution: 2.5→48.77 Å / Num. obs: 71373 / % possible obs: 97.84 % / Redundancy: 3.4 % / R_merge(I) obs: 0.145 / Net I/σ(I): 7.6
Reflection shell	Resolution: 2.5→2.59 Å / Redundancy: 3.43 % / R_merge(I) obs: 0.862 / Mean I/σ(I) obs: 2 / % possible all: 97.68

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Processing

Software

Name	Version	Classification
PHENIX	(phenix.refine: 1.8.4_1496)	refinement
XDS		data reduction
PHASER		phasing
XSCALE		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4z0y

4z0y

Resolution: 2.5→46.381 Å / SU ML: 0.36 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 25.45 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2344	3568	5 %
R_work	0.1831	-	-
obs	0.1857	71341	97.8 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.5→46.381 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15732	0	8	520	16260

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	16217
X-RAY DIFFRACTION	f_angle_d	0.659	22034
X-RAY DIFFRACTION	f_dihedral_angle_d	10.5	5792
X-RAY DIFFRACTION	f_chiral_restr	0.027	2351
X-RAY DIFFRACTION	f_plane_restr	0.002	2915

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 (%)
2.5-2.5343	0.3707	139	0.293	2648	X-RAY DIFFRACTION	98
2.5343-2.5705	0.3119	144	0.288	2728	X-RAY DIFFRACTION	98
2.5705-2.6088	0.3393	143	0.2711	2716	X-RAY DIFFRACTION	97
2.6088-2.6496	0.3071	139	0.2617	2639	X-RAY DIFFRACTION	97
2.6496-2.693	0.3533	141	0.274	2672	X-RAY DIFFRACTION	96
2.693-2.7394	0.3067	140	0.259	2666	X-RAY DIFFRACTION	97
2.7394-2.7893	0.3027	143	0.259	2718	X-RAY DIFFRACTION	98
2.7893-2.8429	0.316	145	0.259	2761	X-RAY DIFFRACTION	98
2.8429-2.9009	0.3232	141	0.2468	2661	X-RAY DIFFRACTION	98
2.9009-2.964	0.2793	142	0.2387	2702	X-RAY DIFFRACTION	98
2.964-3.0329	0.2767	142	0.2324	2703	X-RAY DIFFRACTION	97
3.0329-3.1087	0.303	143	0.2128	2725	X-RAY DIFFRACTION	98
3.1087-3.1928	0.2571	144	0.2028	2728	X-RAY DIFFRACTION	99
3.1928-3.2867	0.2304	145	0.188	2747	X-RAY DIFFRACTION	99
3.2867-3.3928	0.2778	141	0.1835	2697	X-RAY DIFFRACTION	99
3.3928-3.514	0.2188	143	0.1857	2715	X-RAY DIFFRACTION	97
3.514-3.6546	0.2172	144	0.1691	2723	X-RAY DIFFRACTION	98
3.6546-3.8209	0.233	142	0.1616	2708	X-RAY DIFFRACTION	99
3.8209-4.0222	0.2113	145	0.1491	2744	X-RAY DIFFRACTION	99
4.0222-4.2741	0.1847	143	0.1477	2733	X-RAY DIFFRACTION	99
4.2741-4.6038	0.1592	144	0.1282	2724	X-RAY DIFFRACTION	97
4.6038-5.0666	0.1856	143	0.1454	2721	X-RAY DIFFRACTION	98
5.0666-5.7985	0.2065	143	0.1651	2715	X-RAY DIFFRACTION	97
5.7985-7.3009	0.2314	144	0.1714	2744	X-RAY DIFFRACTION	98
7.3009-46.3889	0.2066	145	0.1634	2735	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	0.4723	0.1863	-0.1597	0.0503	-0.0504	0.0677	0.0156	0.4185	-0.0487	-0.1284	0.0741	-0.1718	-0.1983	0.077	-0	0.4487	-0.0698	0.0433	0.6166	-0.0791	0.5126	24.1895	21.0721	-13.2706
2	0.3169	-0.1452	-0.2117	0.167	0.0138	0.1233	0.1914	0.1507	0.203	-0.1373	-0.1633	0.5024	1.0179	0.0677	0.0002	0.8361	-0.0072	-0.02	0.8452	-0.2448	0.7774	21.0252	-4.2544	-10.9866
3	0.0185	0.014	0.0335	0.0281	0.0099	0.0602	0.5747	-0.2937	-0.4822	-0.0136	-0.527	-0.2422	0.3587	0.2294	0.0001	0.4513	-0.0773	-0.0097	0.5564	-0.0843	0.6057	25.2169	-1.0591	7.6029
4	0.9682	-0.1608	-0.1557	0.252	0.0444	0.9498	-0.0401	0.1175	-0.1466	0.0023	0.1267	-0.2249	0.1271	0.053	0	0.3962	-0.0519	-0.0113	0.4801	-0.128	0.4698	26.3847	10.0087	-0.0667
5	0.3937	0.2775	-0.4734	0.1473	-0.3361	0.5749	-0.1627	0.1159	-0.067	-0.0198	0.1358	0.0012	-0.2236	-0.3576	0	0.4823	-0.028	-0.0196	0.5474	-0.07	0.4467	10.7944	16.0909	11.84
6	0.0511	-0.0711	-0.0954	0.1395	0.1343	0.1387	0.1713	-0.1986	0.5433	0.0568	0.2258	0.6234	-0.5438	0.161	0.0013	0.4024	-0.1051	-0.0292	1.029	-0.1357	0.7108	4.312	23.2268	-5.2211
7	0.0728	-0.0783	-0.033	0.2973	0.2852	0.2601	-0.048	-0.0222	0.1284	0.0896	0.0889	-0.1464	0.0744	0.0374	-0	0.4374	-0.0567	-0.0315	0.5198	-0.0664	0.4318	21.5515	16.5223	4.5431
8	0.9001	-0.1881	-0.3824	0.6612	0.2887	0.1094	-0.1426	0.2848	-0.2463	0.0964	0.0783	-0.0082	0.2346	-0.2934	0	0.4626	-0.0164	-0.0462	0.4856	-0.1007	0.4186	10.1726	4.4538	3.8251
9	0.3114	-0.1028	0.256	0.0662	-0.1624	0.3475	0.2367	0.1824	0.1658	0.2888	-0.1201	0.4129	-0.1132	-0.2462	-0.0001	0.4442	-0.063	0.0282	0.6008	-0.071	0.591	-6.5225	32.413	12.1816
10	0.7944	-0.7521	0.0194	0.6283	0.1073	0.2809	-0.0761	0.1727	0.0407	0.006	0.0676	-0.0137	-0.0201	-0.1344	0.0004	0.4913	-0.0993	0.0024	0.57	-0.0545	0.4608	1.2914	21.826	12.2624
11	0.3933	-0.2015	-0.0327	0.629	0.5336	0.4285	0.0288	0.1036	-0.0316	0.0233	-0.0215	0.2609	0.0857	-0.1216	0	0.4876	-0.0471	-0.0397	0.5637	0.039	0.4094	-1.7266	25.2817	9.1001
12	1.8339	-0.0552	-0.4434	0.3416	0.6703	1.0258	-0.0662	-0.2371	-0.1174	0.0408	-0.0109	-0.0149	0.1196	0.0733	0	0.4818	0.0191	-0.0319	0.3905	0.0059	0.4591	32.7725	13.0848	62.8501
13	0.0027	-0.0027	-0.013	0.0608	0.0154	0.0439	0.151	-0.4256	0.3906	0.1356	-0.5189	-0.1414	0.3234	-0.4531	-0.0006	0.5689	-0.1505	0.0493	0.515	0.0383	0.5978	40.9924	20.3264	42.8737
14	1.7021	-0.1886	0.0843	0.5729	0.3379	1.0354	-0.098	-0.1388	-0.1704	-0.0271	0.0864	-0.1142	-0.0281	0.0755	0	0.371	-0.0122	-0.0163	0.3716	0.0236	0.3812	31.2789	10.7985	58.2632
15	0.3534	0.1836	-0.0942	0.4755	0.3017	0.2484	-0.293	0.3286	-0.8652	-0.4158	0.1416	-0.4186	0.2018	0.1023	-0.0024	0.5346	0.0112	0.0568	0.4911	-0.0976	0.4993	34.3058	2.4319	40.8031
16	1.7418	0.3496	0.0699	0.1552	-0.2355	0.6508	-0.1545	0.0529	-0.3333	-0.0425	0.0726	0.0538	0.0262	-0.0582	0	0.4293	-0.0107	0.024	0.357	-0.0325	0.4758	19.1756	7.1801	48.5689
17	0.5797	0.4856	-0.0429	0.6809	0.0893	0.0276	-0.0637	-0.3186	0.5184	-0.0073	-0.0476	-0.0854	-0.1424	0.0574	-0.0039	0.4724	0.0354	-0.0342	0.4363	-0.0933	0.3664	24.3514	20.1558	62.1134
18	-0.0004	0.0074	-0.0009	0.0559	-0.0008	0.0091	-0.1322	-0.8088	0.4784	-0.3379	0.1228	-0.3887	-0.2382	-0.3614	-0.0006	0.9823	0.0159	0.1047	0.4986	-0.0163	0.4171	16.494	20.0593	38.8602
19	0.6934	-0.3059	-0.0414	0.3698	0.2799	0.282	-0.1174	0.2778	-0.6012	-0.007	-0.0238	0.0115	0.0251	-0.0323	0.0001	0.4428	-0.0175	0.0064	0.5136	0.0141	0.55	-3.8864	4.5081	38.9878
20	1.9223	1.3736	0.4413	0.9741	0.3669	0.6707	-0.6838	0.2051	-1.4257	0.3522	0.4386	0.5167	-0.0436	0.035	-0.1888	0.507	0.123	0.1127	0.4203	0.0337	0.7969	-1.9036	-8.6974	50.9167
21	1.1087	0.1268	-0.2204	0.2355	0.2762	0.4383	-0.0912	-0.5259	0.3221	-0.0192	-0.2447	-0.5392	0.0239	0.2432	-0.085	0.351	0.0148	0.0025	0.4347	0.1133	0.4962	-1.7208	8.481	52.4994
22	1.9314	0.543	-0.9789	1.1134	0.1741	0.5448	-0.1609	-0.1189	-0.106	0.0095	0.224	-0.0998	0.2109	-0.1577	0.0018	0.4046	0.0157	-0.0118	0.3813	-0.0432	0.4339	2.3132	2.8038	46.186
23	0.7201	-0.0358	-0.4954	0.0218	-0.0118	0.2123	-0.0392	0.1733	-0.3125	-0.1059	-0.1094	0.3939	-0.222	-0.1775	-0	0.5771	0.012	-0.054	0.6813	-0.0023	0.6484	6.8898	57.8736	-8.2891
24	0.1993	-0.0166	0.1285	0.0658	0.105	0.1336	0.2651	0.2762	-0.5522	-0.1189	0.2193	0.1778	-0.2435	0.2382	0.0001	0.8285	0.0343	0.079	0.6	-0.0162	0.6665	9.6933	81.7016	0.479
25	0.2278	-0.1922	0.1082	0.1699	-0.0904	0.0513	0.7842	0.1366	-0.6041	-0.482	-0.1826	0.3869	-0.046	-0.386	0.0161	0.667	0.0804	0.0583	0.6901	-0.061	0.5813	5.6325	73.7267	17.8623
26	0.7611	0.1408	-0.2861	0.5515	-0.0087	0.7644	-0.0691	-0.0094	0.0332	0.0442	0.009	0.2786	-0.0899	-0.2238	0	0.4719	0.0607	0.0107	0.5404	0.0285	0.5434	4.4705	64.9322	7.5757
27	0.4082	-0.3428	0.0712	0.8641	0.228	0.0843	-0.1825	-0.0157	-0.0763	-0.0377	-0.0842	-0.0512	-0.0449	0.0394	0	0.4888	0.0012	0.0149	0.4363	0.0036	0.4252	20.0602	56.0535	17.2481
28	3.2092	-2.5195	-0.0802	2.0514	0.2122	0.3307	-0.2685	-0.1809	0.5961	0.1349	0.2228	-0.2936	-0.0578	0.3049	-0.5337	0.4855	-0.1392	0.1836	0.498	0.0894	0.4861	26.8166	53.656	-1.234
29	0.2071	-0.3857	0.0738	0.6098	-0.1434	0.1164	0.0543	0.1002	-0.0316	-0.0296	-0.0191	0.0842	-0.0953	-0.0987	0	0.4757	0.0125	0.0172	0.4984	0.0306	0.543	9.2572	57.5254	10.311
30	0.8445	-0.4309	-0.2518	0.6623	-0.0426	0.0258	0.0041	0.0952	0.2799	0.084	0.01	-0.0289	-0.1736	-0.0714	-0	0.5448	-0.0253	-0.0045	0.3928	0.0261	0.4794	20.908	68.9848	12.3485
31	0.6915	-0.5764	-0.3808	0.4418	0.2905	0.2829	0.1193	0.3262	0.138	0.063	-0.1653	-0.0186	-0.0113	0.0758	-0	0.5076	-0.02	0.0034	0.5488	-0.0119	0.5152	37.375	40.1113	13.5816
32	0.3556	-0.2484	-0.4854	0.387	0.4105	0.5368	-0.0586	0.0499	0.0106	0.1158	0.05	0.0153	-0.005	0.0033	-0	0.476	-0.0288	-0.0222	0.3955	-0.0129	0.4747	29.4711	50.2465	16.8168
33	0.6068	-0.3151	-0.6103	0.9039	0.2673	0.5944	-0.1087	-0.1391	0.0287	-0.1355	-0.0569	-0.1784	0.0562	0.0201	0.0001	0.4502	-0.0524	0.0127	0.4397	0.0136	0.4461	32.6791	47.6219	12.7496
34	0.1971	0.088	0.0657	0.2178	0.1808	0.2246	0.1335	-0.3061	0.7418	0.4863	-0.1782	-0.4254	-0.3697	-0.0166	-0.0024	0.6641	-0.0009	0.0822	0.6724	0.0268	0.6672	-1.1053	58.178	75.5204
35	0.1564	-0.0682	-0.0625	0.1771	0.1877	0.1289	-0.43	-0.2242	-0.1214	0.0433	-0.135	-0.0476	0.5366	0.0777	-0.0079	0.6179	-0.0862	0.1123	0.4512	0.1039	0.7956	-3.0479	34.3402	67.8967
36	0.0047	-0.0066	0.0105	0.0499	0.0124	0.0163	0.1546	0.1415	-0.143	-0.3004	-0.4154	-0.0149	0.5015	0.4936	0.0001	0.6333	0.0762	0.0566	0.4543	-0.1555	0.7772	-1.5805	42.3958	49.6783
37	1.4867	-0.1453	-0.0591	0.6588	-0.3345	0.363	-0.0065	0.1342	-0.1482	-0.0303	-0.0269	0.0843	0.0816	-0.0984	-0	0.4157	0.006	0.0404	0.4209	0.005	0.457	-2.1371	51.4566	59.7169
38	0.8076	0.0577	0.3427	0.0222	-0.0768	0.2104	-0.0795	0.0642	-0.1005	0.1123	0.0092	-0.0126	-0.1641	0.1408	0	0.444	0.0567	0.0476	0.4413	0.0795	0.487	16.6203	55.4912	53.3234
39	0.0068	-0.0072	0.0378	0.0104	-0.0424	0.2083	0.0463	-0.3684	-0.2421	-0.3694	-0.6612	0.0275	-0.0662	-0.237	-0.0007	0.5161	-0.1554	-0.0323	0.7775	0.1014	0.441	20.1399	54.4795	66.8131
40	0.3692	0.2246	-0.0894	0.4847	0.2049	0.1171	-0.0143	-0.3095	0.1312	0.0017	0.1342	-0.0831	-0.0486	0.0902	-0	0.4241	0.0646	0.0292	0.3665	0.0183	0.4728	4.8676	57.3938	57.9071
41	0.9951	0.5206	0.1636	1.0124	-0.2603	0.0435	-0.1891	0.0142	-0.3117	-0.1051	0.0351	-0.0033	0.2132	0.1167	-0	0.5441	0.0664	0.0174	0.4244	0.0299	0.5603	13.0735	43.1798	57.9131
42	0.447	-0.0302	0.4849	0.1768	0.1948	0.4926	-0.0351	-0.4837	0.0105	-0.1303	-0.0956	-0.2324	-0.2039	0.3207	0.0001	0.3765	-0.0192	0.0713	0.5662	-0.0924	0.6304	36.5658	66.2692	60.2502
43	0.8713	-0.3196	0.4061	0.5172	0.0563	0.288	-0.1048	-0.2023	-0.149	-0.0279	0.1323	0.0541	-0.005	-0.0501	0.0006	0.372	0.0285	0.0459	0.5066	0.008	0.5232	27.2197	58.3058	54.8592
44	0.4141	0.226	-0.2527	0.447	0.2895	0.781	0.1607	-0.5217	-0.0399	0.1571	0.2255	-0.0002	-0.3102	0.1197	0.0156	0.5007	-0.0049	0.0126	0.5446	0.0338	0.7158	29.7955	60.5425	60.3438

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 3:37)
2	X-RAY DIFFRACTION	2	(chain A and resid 38:52)
3	X-RAY DIFFRACTION	3	(chain A and resid 53:56)
4	X-RAY DIFFRACTION	4	(chain A and resid 57:185)
5	X-RAY DIFFRACTION	5	(chain A and resid 186:236)
6	X-RAY DIFFRACTION	6	(chain A and resid 237:244)
7	X-RAY DIFFRACTION	7	(chain A and resid 245:295)
8	X-RAY DIFFRACTION	8	(chain A and resid 296:372)
9	X-RAY DIFFRACTION	9	(chain A and resid 373:399)
10	X-RAY DIFFRACTION	10	(chain A and resid 400:486)
11	X-RAY DIFFRACTION	11	(chain A and resid 487:519)
12	X-RAY DIFFRACTION	12	(chain B and resid 3:61)
13	X-RAY DIFFRACTION	13	(chain B and resid 62:65)
14	X-RAY DIFFRACTION	14	(chain B and resid 66:158)
15	X-RAY DIFFRACTION	15	(chain B and resid 159:188)
16	X-RAY DIFFRACTION	16	(chain B and resid 189:302)
17	X-RAY DIFFRACTION	17	(chain B and resid 303:349)
18	X-RAY DIFFRACTION	18	(chain B and resid 350:354)
19	X-RAY DIFFRACTION	19	(chain B and resid 355:380)
20	X-RAY DIFFRACTION	20	(chain B and resid 381:394)
21	X-RAY DIFFRACTION	21	(chain B and resid 395:424)
22	X-RAY DIFFRACTION	22	(chain B and resid 425:519)
23	X-RAY DIFFRACTION	23	(chain C and resid 3:37)
24	X-RAY DIFFRACTION	24	(chain C and resid 38:52)
25	X-RAY DIFFRACTION	25	(chain C and resid 53:56)
26	X-RAY DIFFRACTION	26	(chain C and resid 57:185)
27	X-RAY DIFFRACTION	27	(chain C and resid 186:236)
28	X-RAY DIFFRACTION	28	(chain C and resid 237:244)
29	X-RAY DIFFRACTION	29	(chain C and resid 245:295)
30	X-RAY DIFFRACTION	30	(chain C and resid 296:372)
31	X-RAY DIFFRACTION	31	(chain C and resid 373:399)
32	X-RAY DIFFRACTION	32	(chain C and resid 400:486)
33	X-RAY DIFFRACTION	33	(chain C and resid 487:519)
34	X-RAY DIFFRACTION	34	(chain D and resid 3:37)
35	X-RAY DIFFRACTION	35	(chain D and resid 38:52)
36	X-RAY DIFFRACTION	36	(chain D and resid 53:56)
37	X-RAY DIFFRACTION	37	(chain D and resid 57:185)
38	X-RAY DIFFRACTION	38	(chain D and resid 186:236)
39	X-RAY DIFFRACTION	39	(chain D and resid 237:244)
40	X-RAY DIFFRACTION	40	(chain D and resid 245:295)
41	X-RAY DIFFRACTION	41	(chain D and resid 296:372)
42	X-RAY DIFFRACTION	42	(chain D and resid 373:399)
43	X-RAY DIFFRACTION	43	(chain D and resid 400:486)
44	X-RAY DIFFRACTION	44	(chain D and resid 487:519)

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