PDB-4z10: Inactive aurone synthase (polyphenol oxidase) co-crystallized wit...

ID or keywords:

Entry

Database: PDB / ID: 4z10

Title

Inactive aurone synthase (polyphenol oxidase) co-crystallized with 1,4-resorcinol

Components

(Aurone synthase) x 2

Keywords

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

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: 1.93 Å

Authors

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

Funding support

Austria, 1items

Citation

Journal: To Be Published
Title: Inactive aurone synthase (polyphenol oxidase) co-crystallized with 1,4-resorcinol
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	Nov 21, 2018	Group: Advisory / Data collection / Derived calculations / Category: pdbx_validate_close_contact / struct_conn
Revision 1.2	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	4z10.cif.gz	1.2 MB	Display	PDBx/mmCIF format
PDB format	pdb4z10.ent.gz	1 MB	Display	PDB format
PDBx/mmJSON format	4z10.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	4z10_validation.pdf.gz	533.1 KB	Display	wwPDB validaton report
Full document	4z10_full_validation.pdf.gz	544.3 KB	Display
Data in XML	4z10_validation.xml.gz	91.1 KB	Display
Data in CIF	4z10_validation.cif.gz	133 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/z1/4z10 ftp://data.pdbj.org/pub/pdb/validation_reports/z1/4z10	HTTPS FTP

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Related structure data

Related structure data	4z0yS S: Starting model for refinement
Similar structure data	4z0y-1 4z0z-1 6ogm-d 4z0z-3 4z0y-2 4z0z-2 6uqz-d 3bef-d 6uqw-d 3uan-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

4z0yS

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#194 - Feb 2016 Designer Insulins similarity (1)

Deposited unit

A: Aurone synthase

G: Aurone synthase

B: Aurone synthase

H: Aurone synthase

C: Aurone synthase

I: Aurone synthase

D: Aurone synthase

J: Aurone synthase

E: Aurone synthase

K: Aurone synthase

F: Aurone synthase

L: Aurone synthase

hetero molecules

252 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Aurone synthase

G: Aurone synthase

C: Aurone synthase

I: Aurone synthase

hetero molecules

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

2

B: Aurone synthase

H: Aurone synthase

D: Aurone synthase

J: Aurone synthase

hetero molecules

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

3

E: Aurone synthase

K: Aurone synthase

F: Aurone synthase

L: Aurone synthase

hetero molecules

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

Unit cell

Length a, b, c (Å)	137.100, 137.100, 209.520
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	152
Space group name H-M	P3₁21

Components on special symmetry positions

ID	Model	Components
1	1	A-998- HOH

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Protein / Protein/peptide , 2 types, 12 molecules ABCDEFGHIJKL

#1: Protein	Aurone synthase Mass: 40169.785 Da / Num. of mol.: 6 / 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.: 6 / 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

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Non-polymers , 5 types, 1676 molecules

#3: Chemical	ChemComp-CU / COPPER (II) ION Mass: 63.546 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Cu
#4: Chemical	ChemComp-RCO / RESORCINOL / 1,3-BENZENEDIOL / 1,3-DIHYDROXYBENZENE Mass: 110.111 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C₆H₆O₂
#5: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₃H₈O₃
#6: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₃O₂
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1651 / 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: 2.27 Å³/Da / Density % sol: 45.89 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop Details: 22 % PEG-4000, 500 mM sodium chloride, 100 mM sodium formiate, 100 mM 1,4-resorcinol, 50 mM sodium citrate, pH 6.4

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: PETRA III, DESY / Beamline: P11 / Wavelength: 1.0247 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Apr 7, 2013
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.0247 Å / Relative weight: 1
Reflection	Resolution: 1.93→48.92 Å / Num. obs: 170779 / % possible obs: 99.99 % / Redundancy: 11.82 % / R_merge(I) obs: 0.141 / Net I/σ(I): 12.2
Reflection shell	Resolution: 1.93→2 Å / Redundancy: 11.96 % / R_merge(I) obs: 1.534 / Mean I/σ(I) obs: 2 / % possible all: 99.98

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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: 1.93→48.92 Å / SU ML: 0.19 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 16.81 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.179	8536	5 %	Random selection
R_work	0.1441	-	-	-
obs	0.1459	170679	99.94 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.93→48.92 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16930	0	140	1651	18721

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	17676
X-RAY DIFFRACTION	f_angle_d	0.951	24065
X-RAY DIFFRACTION	f_dihedral_angle_d	11.859	6268
X-RAY DIFFRACTION	f_chiral_restr	0.037	2440
X-RAY DIFFRACTION	f_plane_restr	0.004	3202

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 (%)
1.93-1.9519	0.304	281	0.2537	5320	X-RAY DIFFRACTION	100
1.9519-1.9749	0.2626	280	0.2408	5338	X-RAY DIFFRACTION	100
1.9749-1.999	0.2493	284	0.2158	5378	X-RAY DIFFRACTION	100
1.999-2.0243	0.2225	283	0.2016	5394	X-RAY DIFFRACTION	100
2.0243-2.0509	0.2331	282	0.1929	5350	X-RAY DIFFRACTION	100
2.0509-2.079	0.2029	281	0.1754	5347	X-RAY DIFFRACTION	100
2.079-2.1087	0.209	285	0.1684	5400	X-RAY DIFFRACTION	100
2.1087-2.1402	0.1917	284	0.166	5392	X-RAY DIFFRACTION	100
2.1402-2.1737	0.1984	279	0.164	5320	X-RAY DIFFRACTION	100
2.1737-2.2093	0.2079	283	0.1649	5364	X-RAY DIFFRACTION	100
2.2093-2.2474	0.2042	283	0.1573	5383	X-RAY DIFFRACTION	100
2.2474-2.2883	0.1912	282	0.1481	5352	X-RAY DIFFRACTION	100
2.2883-2.3323	0.1882	284	0.1448	5392	X-RAY DIFFRACTION	100
2.3323-2.3799	0.1796	282	0.1412	5371	X-RAY DIFFRACTION	100
2.3799-2.4316	0.1778	283	0.1403	5372	X-RAY DIFFRACTION	100
2.4316-2.4882	0.1866	283	0.1473	5379	X-RAY DIFFRACTION	100
2.4882-2.5504	0.195	284	0.1382	5397	X-RAY DIFFRACTION	100
2.5504-2.6194	0.1817	283	0.1327	5380	X-RAY DIFFRACTION	100
2.6194-2.6964	0.1671	285	0.135	5399	X-RAY DIFFRACTION	100
2.6964-2.7835	0.1855	284	0.1341	5414	X-RAY DIFFRACTION	100
2.7835-2.8829	0.1721	283	0.1341	5372	X-RAY DIFFRACTION	100
2.8829-2.9983	0.1871	287	0.1326	5441	X-RAY DIFFRACTION	100
2.9983-3.1348	0.1562	284	0.1302	5410	X-RAY DIFFRACTION	100
3.1348-3.3	0.1784	287	0.1301	5444	X-RAY DIFFRACTION	100
3.3-3.5067	0.1677	285	0.1249	5408	X-RAY DIFFRACTION	100
3.5067-3.7774	0.1435	286	0.1274	5450	X-RAY DIFFRACTION	100
3.7774-4.1573	0.1537	290	0.1209	5495	X-RAY DIFFRACTION	100
4.1573-4.7585	0.154	289	0.123	5491	X-RAY DIFFRACTION	100
4.7585-5.9935	0.1806	292	0.1508	5540	X-RAY DIFFRACTION	100
5.9935-48.9376	0.1915	298	0.1766	5650	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	0.4339	-0.0663	0.0286	0.1533	0.1169	0.1486	0.1169	0.044	0.1803	0.1978	-0.0463	-0.3647	-0.1215	0.1597	0.0106	0.3575	-0.034	-0.0742	0.3102	-0.0413	0.3264	109.8303	30.9327	37.1383
2	0.0159	-0.0067	0.0014	0.022	0.0113	0.0065	-0.0128	0.0438	0.0023	0.1623	0.0126	-0.2383	0.1976	0.1215	-0	0.6201	-0.0717	-0.1716	0.4612	0.1441	0.496	100.1063	8.6487	42.5525
3	0.4854	0.1418	0.4058	0.5592	0.4802	0.6177	0.1346	-0.0921	0.0406	0.2358	-0.0838	-0.0492	0.1429	-0.0635	-0.0014	0.3042	-0.0552	-0.0075	0.2455	-0.0361	0.226	97.2495	24.5967	36.9644
4	0.1492	0.0247	0.0028	0.0634	-0.0038	0.0791	0.0737	-0.1514	0.15	0.1782	-0.2205	0.384	0.2358	-0.3808	-0.0151	0.3104	-0.0713	0.0368	0.3401	-0.0983	0.3168	83.0718	28.2383	35.884
5	0.0679	0.038	-0.039	0.0544	-0.0247	0.0497	-0.1058	-0.0007	0.2364	-0.1893	-0.0982	0.2254	-0.2991	-0.1365	-0.0001	0.3237	0.0034	-0.0689	0.3001	-0.0785	0.3954	85.7838	39.3268	23.269
6	0.1312	0.084	0.071	0.0651	0.0227	0.0652	-0.1856	-0.043	0.2235	-0.2521	0.0773	0.0795	-0.1266	0.0508	-0.0007	0.3148	-0.0161	-0.0722	0.2748	-0.0372	0.3773	82.8431	27.7401	13.5238
7	0.3546	0.373	0.2691	0.5272	0.3546	0.4809	0.0003	-0.008	0.093	-0.0428	0.0037	-0.0158	-0.0192	-0.0021	-0	0.2596	-0.024	-0.0147	0.2524	-0.0287	0.2715	97.2418	28.3977	24.0581
8	0.1648	0.109	-0.0475	0.1357	0.0598	0.0699	0.1073	0.0449	-0.2437	0.2178	0.0177	-0.1689	0.2441	-0.0175	0.0001	0.3115	-0.013	-0.0621	0.2538	-0.0307	0.2755	99.0571	12.5086	26.4179
9	0.1131	0.0245	-0.0415	0.1117	-0.0068	0.0794	0.0718	0.0174	-0.2387	0.2646	-0.0623	-0.1031	0.5416	-0.1482	-0.0005	0.4422	-0.0728	-0.0609	0.291	0.0062	0.3223	96.6024	13.0173	36.5081
10	0.0084	-0.0063	-0.0154	0.0175	0.0135	0.0161	-0.2209	0.1903	-0.0455	-0.0534	-0.0737	0.0289	-0.3421	0.3103	0.0001	0.5817	-0.1166	-0.1145	0.4457	0.0112	0.5525	80.6493	28.8413	7.9282
11	0.0692	0.1021	-0.0299	0.1461	-0.0922	0.0567	0.1621	-0.045	-0.2896	-0.0841	0.0227	-0.0286	0.3237	-0.1113	-0	0.4254	0.0134	-0.0599	0.2933	0.0385	0.3697	109.7044	-33.2094	31.8187
12	0.1047	0.0812	0.0879	0.1613	0.0105	0.0977	0.1089	-0.3668	-0.2523	0.0945	0.0378	0.0386	0.0555	-0.0487	-0.0001	0.4	0.0361	-0.0141	0.3807	0.0971	0.3517	105.1363	-24.7888	41.3544
13	0.4236	-0.0957	0.2099	0.4213	-0.4656	0.5813	0.0396	-0.158	-0.1012	0.1548	0.0189	-0.1137	-0.0018	-0.082	0.0024	0.303	0.0104	-0.0556	0.2395	0.0281	0.2508	110.3266	-17.9913	35.7771
14	0.105	-0.0887	0.0043	0.096	-0.047	0.0518	-0.1166	-0.0101	0.2441	0.2585	-0.0858	-0.3319	-0.3385	0.1305	-0.0001	0.3554	-0.002	-0.0857	0.297	0.0545	0.3416	120.5192	-7.424	34.8311
15	0.0374	0.0627	0.0291	0.1015	0.0396	0.0456	0.1956	0.1825	-0.0184	-0.1775	-0.2297	-0.4516	0.0389	0.408	-0	0.3097	0.056	0.0048	0.39	0.1281	0.4347	128.5631	-14.9447	21.8494
16	0.0881	-0.023	-0.0648	0.5431	0.4372	0.6654	-0.0117	0.13	0.1341	-0.347	-0.2131	-0.3074	0.0488	0.2563	-0.2129	0.2807	0.0429	0.059	0.3263	0.1569	0.3656	119.4591	-6.1434	12.3097
17	0.1095	-0.157	0.2473	0.2774	-0.2355	0.5467	0.0999	0.1039	-0.0457	-0.0638	-0.0832	-0.0955	0.163	0.1051	0	0.2818	0.051	-0.0274	0.237	0.0276	0.2885	113.8483	-20.8425	22.2667
18	0.1015	0.0233	0.1103	0.2425	0.0744	0.1077	-0.0572	-0.114	-0.005	-0.0115	-0.0001	-0.0044	0.0034	-0.1328	0	0.2984	0.0197	-0.0332	0.2586	0.0252	0.2609	101.1428	-12.3225	25.6393
19	0.0807	-0.0312	0.0124	0.0192	0.0074	0.0255	0.0089	-0.1858	-0.0971	0.0671	0.0325	0.2724	-0.075	-0.2409	0.0002	0.3325	0.0368	0.026	0.3142	0.0487	0.2599	98.3846	-14.5538	36.8627
20	0.1138	-0.0832	0.125	0.0459	-0.0876	0.117	-0.0593	0.1872	0.137	-0.1085	-0.127	-0.3036	0.2095	0.0276	-0.0035	0.5037	0.1119	0.054	0.4023	0.064	0.4831	115.4532	-3.3794	16.9614
21	0.2396	0.2836	0.1629	0.4207	0.1584	0.087	-0.0173	0.2881	-0.0733	-0.2614	0.0513	0.1532	0.1103	-0.1613	-0.0001	0.2904	-0.0363	-0.0387	0.3824	0.003	0.3352	55.5787	0.9208	-12.0579
22	0.0054	0.0058	-0.0095	0.0224	0.0176	0.0281	-0.1125	0.2348	0.1665	-0.2188	-0.209	-0.0674	0.0826	0.2957	0.0001	0.3581	-0.0419	0.0652	0.5203	0.0112	0.451	81.0335	8.6537	-18.3157
23	0.7116	-0.3562	0.5559	0.4187	-0.0021	0.5133	-0.0917	0.1405	0.0575	-0.0932	-0.029	0.0688	-0.0507	-0.026	-0.0581	0.2428	-0.037	-0.051	0.2741	0.0229	0.2486	63.4815	9.9438	-11.2268
24	0.9005	0.0365	0.2611	0.4772	-0.2159	0.5914	-0.2657	0.0486	0.3523	-0.0816	0.041	0.0112	-0.3046	0.0347	-0.4183	0.333	0.0191	-0.131	0.2561	0.0105	0.3545	64.0963	23.2968	-7.6551
25	0.5095	-0.0023	-0.4839	0.1293	-0.0607	0.5009	-0.208	-0.237	0.2904	0.1637	-0.0696	0.309	-0.4099	-0.1741	-0.3833	0.3776	0.0747	-0.1396	0.3104	-0.1472	0.4334	68.2428	26.2065	10.4744
26	0.0264	-0.0158	-0.0198	0.0098	0.0081	0.0325	-0.1177	0.0031	0.0246	0.1161	-0.1012	0.1002	-0.0367	-0.1023	-0.0005	0.3357	0.0141	-0.0545	0.3309	-0.0799	0.3106	73.4949	14.197	14.1351
27	0.1791	-0.0141	0.2534	0.081	-0.0767	0.2587	-0.0718	-0.247	-0.047	0.0147	-0.0214	0.1293	-0.0345	-0.2291	-0	0.2176	0.0124	-0.0134	0.2966	-0.0144	0.2827	65.0748	5.8564	6.2154
28	0.1352	0.1937	0.1442	0.2531	0.0992	0.2088	-0.1693	-0.1939	0.2642	-0.0158	0.0105	0.1439	-0.2271	-0.21	-0	0.3059	0.0329	-0.0835	0.2978	-0.0159	0.3303	58.9838	17.1074	-3.8878
29	0.0303	0.0191	0.0007	0.0137	-0.0121	0.0181	-0.1092	0.1898	-0.1166	-0.2401	-0.0386	0.0016	-0.1066	0.0906	0.0002	0.2871	-0.0293	-0.0377	0.2858	0.014	0.3013	80.314	12.8645	2.5949
30	0.4586	-0.1715	0.2713	0.3531	-0.1777	0.2674	-0.0116	0.0615	0.0158	-0.0189	-0.0167	-0.108	-0.046	0.1046	0	0.2291	-0.0365	0.0053	0.2594	-0.0051	0.2481	75.0163	6.2909	-5.3002
31	0.1035	-0.0933	-0.0999	0.2783	-0.0128	0.1003	0.0663	-0.077	0.2589	-0.3467	0.017	-0.0669	-0.2525	-0.0478	0.0001	0.4755	-0.0402	0.0521	0.3057	0.0133	0.3555	111.2939	32.4194	-11.3841
32	0.0241	0.0217	0.0109	0.0204	0.0064	0.0084	-0.2191	0.3535	-0.165	-0.1503	-0.0191	-0.107	0.0541	-0.1518	-0.0012	0.6191	-0.0119	-0.0822	0.3835	-0.0117	0.4059	100.7944	11.0537	-19.3181
33	0.9167	0.6395	-0.4953	0.5678	-0.226	0.7859	-0.1066	0.0875	0.0296	-0.3584	-0.0068	-0.0589	0.0071	0.0176	-0.3221	0.3895	0.0094	0.0456	0.2212	0.0311	0.2401	112.7252	18.6333	-12.3986
34	0.1457	0.1311	-0.0762	0.0974	-0.0731	0.0959	-0.1356	-0.0274	-0.5333	-0.4437	0.0776	-0.1852	0.1187	0.0518	-0.0021	0.4703	0.0284	0.117	0.3125	0.0662	0.3779	119.254	6.7436	-12.0669
35	0.149	-0.0286	-0.0088	0.2433	0.0037	0.0449	0.0329	-0.2199	-0.1221	-0.1756	-0.2303	-0.336	0.0208	0.3149	-0.0011	0.3353	0.0086	0.1027	0.4674	0.1569	0.4857	131.3222	15.6732	-4.9403
36	0.0044	0.0396	0.0537	0.5252	0.656	0.8135	0.0108	-0.0097	0.0015	0.0496	-0.2074	-0.5345	0.2028	0.3375	-0.2793	0.2686	0.0008	-0.0224	0.4435	0.2107	0.4723	124.6853	6.8931	9.358
37	0.1156	0.0846	-0.1403	0.1548	-0.1781	0.1552	0.0263	-0.1214	0.2159	0.133	-0.1471	-0.0873	-0.1123	0.2086	-0	0.3091	-0.0316	-0.0056	0.2623	0.0267	0.3006	109.2796	19.2987	5.8692
38	0.156	-0.1331	0.0671	0.1215	-0.0401	0.1209	0.0423	-0.2223	-0.0375	-0.1727	-0.3292	-0.3998	0.0473	0.3248	-0.0076	0.3247	-0.0216	0.0743	0.3407	0.0874	0.3547	122.9062	21.0355	-5.6361
39	0.0164	0.0119	0.0192	0.0269	0.0017	0.0212	-0.0606	-0.0802	-0.1137	-0.1251	-0.076	-0.0077	0.1967	-0.0784	-0	0.3313	0.0214	0.0542	0.2232	0.0419	0.2597	108.8743	4.3148	1.1276
40	0.4944	0.3075	-0.307	0.5235	-0.01	0.2886	-0.0985	0.0218	-0.0785	-0.1876	0.0278	0.0897	0.1561	-0.0236	-0	0.3615	0.0125	-0.0218	0.2008	0.011	0.2338	104.0977	11.6262	-6.4217
41	0.1138	-0.0072	0.0001	0.1857	-0.0021	0.1787	0.0994	-0.2065	0.213	0.0855	-0.0472	0.3159	-0.0583	-0.0463	0.0064	0.3033	-0.0337	0.0998	0.3161	-0.036	0.3299	56.6392	-0.1574	38.5254
42	0.131	0.0236	-0.0394	0.0599	-0.0907	0.1079	-0.0114	-0.3183	-0.0384	0.0567	-0.2025	0.174	0.0535	0.2892	-0	0.3479	0.0318	-0.0216	0.4913	0.0181	0.3849	81.3741	-10.4819	38.9949
43	0.0183	-0.0323	0.0296	0.0374	-0.0431	0.0371	-0.0278	-0.1376	-0.1408	0.2044	0.0993	-0.0629	0.1714	-0.0059	0.4789	0.5201	0.3212	-0.0147	0.2126	0.4418	0.1292	76.1463	-24.6812	41.5101
44	0.4275	-0.1974	-0.4457	0.418	0.2868	0.4832	0.0506	-0.1771	0.0321	0.1487	-0.0374	0.2033	0.0063	0.0641	-0.0076	0.252	-0.0229	0.0587	0.2794	0.0102	0.2278	65.2766	-4.7705	37.6543
45	0.4837	-0.196	-0.2038	0.1587	0.2061	0.316	-0.0817	-0.015	-0.3498	0.0723	-0.0069	0.094	0.3133	0.0594	-0	0.3291	0.0026	0.0756	0.2574	0.0147	0.3577	67.3332	-24.0536	25.0037
46	0.1161	0.0624	-0.0307	0.1004	-0.1438	0.2102	-0.0497	0.2622	0.0278	0.0224	-0.0159	0.213	0.0846	-0.0627	-0.0001	0.2457	-0.0057	0.0339	0.2876	-0.0017	0.3054	68.9044	-1.178	17.4364
47	0.223	-0.0405	-0.0871	0.1169	0.1662	0.2152	-0.0291	0.0808	-0.0623	0.0055	-0.0104	0.1395	0.0578	-0.0719	-0	0.263	-0.0048	0.0434	0.2873	0.0035	0.2967	61.6858	-13.7631	26.805
48	0.2725	-0.0108	-0.0548	0.1201	-0.106	0.1192	0.0537	-0.1453	0.0369	0.0462	-0.0167	-0.0168	0.0163	0.2183	0	0.2505	-0.0081	0.0321	0.2796	-0.0099	0.2631	77.0286	-1.1575	27.3344
49	0.0469	-0.0324	0.0012	0.0924	-0.0338	0.0032	0.0518	-0.2994	0.1897	0.2118	0.0432	-0.2038	0.1096	0.2749	0.0001	0.2731	-0.0143	0.0148	0.3886	-0.0589	0.2957	77.0948	0.7778	37.5388
50	0.0193	-0.0249	-0.0428	0.0057	0.0626	0.05	-0.1327	0.197	-0.1791	-0.1613	0.0099	0.0633	-0.1625	0.1136	-0.0001	0.3296	0.049	0.0096	0.5047	-0.0352	0.4357	75.1377	-20.0524	15.489
51	0.0409	-0.0171	-0.0165	0.0174	0.0192	0.0175	0.1569	0.1767	0.1332	-0.1518	-0.2665	-0.358	0.0127	0.362	-0	0.3896	0.0629	0.1268	0.5249	-0.0643	0.5738	110.5354	-25.1983	-13.2958
52	0.5188	0.1607	0.454	0.1976	-0.004	0.6307	0.251	0.4181	-0.0528	-0.4269	-0.0137	-0.1881	0.0063	0.0747	0.3261	0.4231	0.1361	0.1027	0.4687	-0.0317	0.2983	101.2457	-28.1111	-16.4566
53	0.1188	-0.1939	-0.1146	0.3112	0.1903	0.1123	0.2769	0.304	-0.0051	-0.229	-0.3256	-0.0542	-0.2458	-0.4462	0.0069	0.3312	0.1322	-0.0778	0.6982	-0.1357	0.3447	76.5688	-25.29	-14.1231
54	0.24	0.4446	-0.0767	0.8464	-0.1461	0.0384	-0.002	0.2379	-0.2089	-0.3006	-0.0823	-0.2077	0.0636	-0.0598	-0.1965	0.4316	0.1341	-0.0289	0.5152	-0.1805	0.2294	91.4579	-32.9956	-22.258
55	0.1617	0.1043	0.0335	0.6766	0.1984	0.2313	0.241	0.3168	-0.0359	-0.2771	-0.0727	-0.3372	-0.0813	0.1758	0.0621	0.3198	0.0872	0.0498	0.3882	-0.0656	0.2925	100.4313	-24.2573	-10.2365
56	0.4638	-0.2706	-0.4478	0.4613	0.296	0.4144	0.0079	0.2761	-0.2963	0.0783	-0.1838	0.2518	0.1723	-0.2302	-0.1708	0.328	0.0037	0.0128	0.3454	-0.1433	0.3472	81.6705	-36.1583	-1.9523
57	0.0585	-0.0365	-0.0041	0.0917	0.0506	0.026	0.0178	0.113	-0.0782	0.1715	0.0103	-0.0666	0.0493	0.1183	0	0.2768	0.0428	-0.0127	0.2628	-0.0315	0.2888	93.6639	-19.4944	8.7037
58	0.2328	-0.2762	-0.2358	0.315	0.3487	0.4919	-0.0115	0.1375	-0.1061	0.069	0.0025	-0.123	0.1729	0.0599	-0	0.2863	0.0484	-0.0009	0.2927	-0.0791	0.2843	95.0843	-32.5446	-2.3
59	0.0136	0.0022	-0.0045	0.0072	0.0075	0.0121	-0.1577	0.2257	0.2172	-0.0459	0.0344	0.0306	0.0087	-0.0469	0	0.276	0.0462	-0.007	0.3264	-0.0059	0.2577	85.2931	-15.1637	2.1727
60	0.257	-0.3119	-0.1144	0.8197	0.5405	0.3597	0.1851	0.0851	0.1833	-0.2052	-0.082	-0.0238	-0.3119	-0.0923	0.0001	0.28	0.0598	0.0486	0.2922	0.0203	0.2436	92.5309	-15.9965	-6.7919

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 1:41)
2	X-RAY DIFFRACTION	2	(chain A and resid 42:47)
3	X-RAY DIFFRACTION	3	(chain A and resid 48:135)
4	X-RAY DIFFRACTION	4	(chain A and resid 136:173)
5	X-RAY DIFFRACTION	5	(chain A and resid 174:196)
6	X-RAY DIFFRACTION	6	(chain A and resid 197:217)
7	X-RAY DIFFRACTION	7	(chain A and resid 218:293)
8	X-RAY DIFFRACTION	8	(chain A and resid 294:322)
9	X-RAY DIFFRACTION	9	(chain A and resid 323:346)
10	X-RAY DIFFRACTION	10	(chain A and resid 347 and chain G and resid 438:449)
11	X-RAY DIFFRACTION	11	(chain B and resid 1:26)
12	X-RAY DIFFRACTION	12	(chain B and resid 27:47)
13	X-RAY DIFFRACTION	13	(chain B and resid 48:135)
14	X-RAY DIFFRACTION	14	(chain B and resid 136:173)
15	X-RAY DIFFRACTION	15	(chain B and resid 174:196)
16	X-RAY DIFFRACTION	16	(chain B and resid 197:217)
17	X-RAY DIFFRACTION	17	(chain B and resid 218:285)
18	X-RAY DIFFRACTION	18	(chain B and resid 286:322)
19	X-RAY DIFFRACTION	19	(chain B and resid 323:341)
20	X-RAY DIFFRACTION	20	(chain B and resid 342:347 and chain H and resid 438:447)
21	X-RAY DIFFRACTION	21	(chain C and resid 1:43)
22	X-RAY DIFFRACTION	22	(chain C and resid 44:52)
23	X-RAY DIFFRACTION	23	(chain C and resid 53:127)
24	X-RAY DIFFRACTION	24	(chain C and resid 128:196)
25	X-RAY DIFFRACTION	25	(chain C and resid 197:215)
26	X-RAY DIFFRACTION	26	(chain C and resid 216:219)
27	X-RAY DIFFRACTION	27	(chain C and resid 220:256)
28	X-RAY DIFFRACTION	28	(chain C and resid 257:293)
29	X-RAY DIFFRACTION	29	(chain C and resid 294:298)
30	X-RAY DIFFRACTION	30	(chain C and resid 299:347 and chain I and resid 443:446)
31	X-RAY DIFFRACTION	31	(chain D and resid 1:36)
32	X-RAY DIFFRACTION	32	(chain D and resid 37:52)
33	X-RAY DIFFRACTION	33	(chain D and resid 53:133)
34	X-RAY DIFFRACTION	34	(chain D and resid 134:161)
35	X-RAY DIFFRACTION	35	(chain D and resid 162:196)
36	X-RAY DIFFRACTION	36	(chain D and resid 197:216)
37	X-RAY DIFFRACTION	37	(chain D and resid 217:256)
38	X-RAY DIFFRACTION	38	(chain D and resid 257:290)
39	X-RAY DIFFRACTION	39	(chain D and resid 291:299)
40	X-RAY DIFFRACTION	40	(chain D and resid 300:347 and chain J and resid 443:446)
41	X-RAY DIFFRACTION	41	(chain E and resid 1:42)
42	X-RAY DIFFRACTION	42	(chain E and resid 43:58)
43	X-RAY DIFFRACTION	43	(chain E and resid 59:70)
44	X-RAY DIFFRACTION	44	(chain E and resid 71:143)
45	X-RAY DIFFRACTION	45	(chain E and resid 144:212)
46	X-RAY DIFFRACTION	46	(chain E and resid 213:240)
47	X-RAY DIFFRACTION	47	(chain E and resid 241:290)
48	X-RAY DIFFRACTION	48	(chain E and resid 291:323)
49	X-RAY DIFFRACTION	49	(chain E and resid 324:341)
50	X-RAY DIFFRACTION	50	(chain E and resid 342:347 and chain K and resid 438:449)
51	X-RAY DIFFRACTION	51	(chain F and resid 1:16)
52	X-RAY DIFFRACTION	52	(chain F and resid 17:50)
53	X-RAY DIFFRACTION	53	(chain F and resid 51:67)
54	X-RAY DIFFRACTION	54	(chain F and resid 68:91)
55	X-RAY DIFFRACTION	55	(chain F and resid 92:141)
56	X-RAY DIFFRACTION	56	(chain F and resid 142:213)
57	X-RAY DIFFRACTION	57	(chain F and resid 214:229)
58	X-RAY DIFFRACTION	58	(chain F and resid 230:293)
59	X-RAY DIFFRACTION	59	(chain F and resid 294:298)
60	X-RAY DIFFRACTION	60	(chain F and resid 299:350 and chain L and resid 443:446)

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