PDB-4zfl: Ergothioneine-biosynthetic Ntn hydrolase variant EgtC_C2A with na...

ID or keywords:

Entry

Database: PDB / ID: 4zfl

Title

Ergothioneine-biosynthetic Ntn hydrolase variant EgtC_C2A with natural substrate

Components

Amidohydrolase EgtC

Keywords

HYDROLASE / Ntn hydrolase / ergothioneine biosynthesis / sulfur chemistry /

Mycobacteria

Function / homology

Function and homology information

gamma-glutamyl hercynylcysteine S-oxide hydrolase / ergothioneine biosynthesis from histidine via gamma-glutamyl-hercynylcysteine sulfoxide / hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides / glutamine metabolic process
Similarity search - Function

Biological species

Mycobacterium smegmatis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.7 Å

Authors

Vit, A. / Seebeck, F.P. / Blankenfeldt, W.

Funding support

Switzerland, 1items

Citation

Journal: Chembiochem / Year: 2015
Title: Structure of the Ergothioneine-Biosynthesis Amidohydrolase EgtC.
Authors: Vit, A. / Mashabela, G.T. / Blankenfeldt, W. / Seebeck, F.P.

History

Deposition	Apr 21, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Jul 1, 2015	Provider: repository / Type: Initial release
Revision 1.1	Jul 15, 2015	Group: Database references
Revision 1.2	Sep 6, 2017	Group: Author supporting evidence / Data collection / Category: diffrn_radiation_wavelength / pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Jan 10, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4zfl.cif.gz	1.5 MB	Display	PDBx/mmCIF format
PDB format	pdb4zfl.ent.gz	1.3 MB	Display	PDB format
PDBx/mmJSON format	4zfl.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/zf/4zfl ftp://data.pdbj.org/pub/pdb/validation_reports/zf/4zfl	HTTPS FTP

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Related structure data

Related structure data	4zfjSC 4zfkC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4zfk-d 4zfj-3 4zfj-2 1yd9-d 4zfj-1 6b6z-d 3d6a-d 3db1-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

4zfjSC

4zfkC

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#166 - Oct 2013 Proteasome similarity (1) #80 - Aug 2006 AAA+ Proteases similarity (1) #176 - Aug 2014 Dynein similarity (1) #60 - Dec 2004 Ubiquitin similarity (1)

Deposited unit

A: Amidohydrolase EgtC

B: Amidohydrolase EgtC

C: Amidohydrolase EgtC

D: Amidohydrolase EgtC

E: Amidohydrolase EgtC

F: Amidohydrolase EgtC

G: Amidohydrolase EgtC

H: Amidohydrolase EgtC

I: Amidohydrolase EgtC

J: Amidohydrolase EgtC

K: Amidohydrolase EgtC

L: Amidohydrolase EgtC

hetero molecules

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

1

A: Amidohydrolase EgtC

B: Amidohydrolase EgtC

C: Amidohydrolase EgtC

D: Amidohydrolase EgtC

hetero molecules

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

2

E: Amidohydrolase EgtC

H: Amidohydrolase EgtC

J: Amidohydrolase EgtC

K: Amidohydrolase EgtC

hetero molecules

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

3

F: Amidohydrolase EgtC

G: Amidohydrolase EgtC

I: Amidohydrolase EgtC

L: Amidohydrolase EgtC

hetero molecules

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

Unit cell

Length a, b, c (Å)	128.470, 69.363, 159.408
Angle α, β, γ (deg.)	90.000, 94.670, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	chain A and segid
2	1	chain B and segid
3	1	chain C and segid
4	1	chain D and segid
5	1	chain E and segid
6	1	chain F and segid
7	1	chain G and segid
8	1	chain H and segid
9	1	chain I and segid
10	1	chain J and segid
11	1	chain K and segid
12	1	chain L and segid

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details	Auth asym-ID
1	1	1	chain A and segid	A
2	1	1	chain B and segid	B
3	1	1	chain C and segid	C
4	1	1	chain D and segid	D
5	1	1	chain E and segid	E
6	1	1	chain F and segid	F
7	1	1	chain G and segid	G
8	1	1	chain H and segid	H
9	1	1	chain I and segid	I
10	1	1	chain J and segid	J
11	1	1	chain K and segid	K
12	1	1	chain L and segid	L

#1: Protein	Amidohydrolase EgtC Mass: 25077.191 Da / Num. of mol.: 12 / Mutation: C2A, E53D, V137L, H188R Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155) (bacteria) Gene: egtC, MSMEG_6248, MSMEI_6087 / Plasmid: pET28a / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: A0R5M9, Hydrolases; Acting on carbon-nitrogen bonds, other than peptide bonds; In linear amides
#2: Chemical	ChemComp-4NK / (1S)-1-carboxy-4-({(1R)-1-carboxy-2-[(S)-{4-[(2S)-2-carboxy-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfinyl]ethyl}amino)-4-oxobutan-1-aminium Mass: 463.506 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₁₇H₂₉N₅O₈S
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 3083 / 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: 2.35 Å³/Da / Density % sol: 47.71 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: 0.1 M sodium citrate pH 5.2-5.4, 20% PEG 6000

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

PETRA III, DESY

/ Beamline: P11 / Wavelength: 1 Å

Detector

Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Dec 5, 2013

Radiation

Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection

Resolution: 1.7→49.31 Å / Num. obs: 299928 / % possible obs: 97.8 % / Redundancy: 6.9 % / B_iso Wilson estimate: 19.79 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.072 / R_pim(I) all: 0.029 / Net I/σ(I): 16.9 / Num. measured all: 2062156

Reflection shell

Diffraction-ID: 1 / Rejects: 0

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured all	Num. unique all	CC_1/2	R_pim(I) all	% possible all
1.7-1.73	6.8	0.966	2.1	99295	14544	0.705	0.397	96.2
9.31-49.31	6.9	0.022	49.3	13779	1998	0.999	0.009	99

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

	Highest resolution	Lowest resolution
Rotation	9.18 Å	49.31 Å
Translation	9.18 Å	49.31 Å

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Processing

Software

Name	Version	Classification
PHENIX		refinement
Aimless	0.2.14	data scaling
PHASER	2.5.5	phasing
PDB_EXTRACT	3.15	data extraction
XDS		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4ZFJ

4zfj

Resolution: 1.7→49.308 Å / SU ML: 0.15 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 16.83 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1708	14630	4.88 %	random selection
R_work	0.1439	285231	-	-
obs	0.1452	299861	97.57 %	-

Solvent computation

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

Displacement parameters

B_iso max: 115.78 Å² / B_iso mean: 26.7113 Å² / B_iso min: 12.14 Å²

Refinement step

Cycle: final / Resolution: 1.7→49.308 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20377	0	683	3083	24143
B_iso mean	-	-	41	34.24	-
Num. residues	-	-	-	-	2744

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	21506
X-RAY DIFFRACTION	f_angle_d	1.246	29533
X-RAY DIFFRACTION	f_chiral_restr	0.054	3370
X-RAY DIFFRACTION	f_plane_restr	0.006	3894
X-RAY DIFFRACTION	f_dihedral_angle_d	11.15	7670

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	15182	X-RAY DIFFRACTION	8.436	TORSIONAL
1	2	B	15182	X-RAY DIFFRACTION	8.436	TORSIONAL
1	3	C	15182	X-RAY DIFFRACTION	8.436	TORSIONAL
1	4	D	15182	X-RAY DIFFRACTION	8.436	TORSIONAL
1	5	E	15182	X-RAY DIFFRACTION	8.436	TORSIONAL
1	6	F	15182	X-RAY DIFFRACTION	8.436	TORSIONAL
1	7	G	15182	X-RAY DIFFRACTION	8.436	TORSIONAL
1	8	H	15182	X-RAY DIFFRACTION	8.436	TORSIONAL
1	9	I	15182	X-RAY DIFFRACTION	8.436	TORSIONAL
1	10	J	15182	X-RAY DIFFRACTION	8.436	TORSIONAL
1	11	K	15182	X-RAY DIFFRACTION	8.436	TORSIONAL
1	12	L	15182	X-RAY DIFFRACTION	8.436	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.7-1.7193	0.2752	507	0.2422	9275	9782	96
1.7193-1.7395	0.2571	442	0.2307	9402	9844	96
1.7395-1.7608	0.2256	509	0.2097	9252	9761	96
1.7608-1.7831	0.2393	488	0.2007	9323	9811	96
1.7831-1.8065	0.2266	430	0.1855	9339	9769	96
1.8065-1.8313	0.2349	458	0.1868	9390	9848	96
1.8313-1.8574	0.2178	504	0.1836	9296	9800	97
1.8574-1.8852	0.2087	469	0.1761	9408	9877	97
1.8852-1.9146	0.1967	458	0.1698	9396	9854	97
1.9146-1.946	0.1861	477	0.1633	9448	9925	97
1.946-1.9796	0.202	496	0.1623	9387	9883	97
1.9796-2.0156	0.1887	455	0.1585	9420	9875	97
2.0156-2.0543	0.2003	474	0.1524	9474	9948	97
2.0543-2.0963	0.1852	489	0.1416	9443	9932	97
2.0963-2.1418	0.1785	512	0.1352	9371	9883	97
2.1418-2.1917	0.1703	500	0.1371	9477	9977	97
2.1917-2.2465	0.1741	532	0.1373	9489	10021	98
2.2465-2.3072	0.1756	473	0.1404	9515	9988	98
2.3072-2.3751	0.1771	519	0.1372	9480	9999	98
2.3751-2.4518	0.1744	468	0.1362	9565	10033	98
2.4518-2.5394	0.1626	469	0.1394	9600	10069	98
2.5394-2.641	0.1732	473	0.1402	9587	10060	98
2.641-2.7612	0.1684	506	0.1371	9625	10131	98
2.7612-2.9068	0.1631	514	0.1417	9624	10138	99
2.9068-3.0889	0.1779	490	0.1452	9629	10119	99
3.0889-3.3273	0.155	490	0.137	9715	10205	99
3.3273-3.6621	0.1566	516	0.1302	9703	10219	99
3.6621-4.1918	0.1347	512	0.1221	9733	10245	99
4.1918-5.2802	0.1273	488	0.1137	9837	10325	99
5.2802-49.3292	0.174	512	0.1577	10028	10540	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	1.1263	-0.0896	0.1436	1.1021	0.0348	0.868	-0.0082	0.0118	-0.0421	0.0067	-0.0125	0.0663	0.0872	0.0047	0.0165	0.1704	0.0139	-0.0106	0.1175	-0.0079	0.1702	-2.7816	-22.1692	-41.5691
2	0.6073	-0.1419	0.1582	1.491	0.0253	1.855	0.0303	-0.0383	0.0658	0.0703	-0.0315	0.1045	-0.1379	-0.0793	-0.0053	0.1559	0.0004	0.0048	0.1155	-0.0147	0.1968	-2.0455	-9.1434	-28.2548
3	1.3088	0.3266	-0.1219	2.3873	1.2144	2.1846	0.0246	-0.1159	-0.0494	0.1912	-0.0419	-0.014	0.234	0.0278	0.0293	0.1974	0.0084	-0.0057	0.1146	0.0336	0.1901	-1.5472	-27.2302	-25.6886
4	1.2167	0.167	-0.1474	1.4825	0.1613	0.9402	0.0206	0.1033	0.1292	-0.2291	-0.0503	0.0661	-0.0787	-0.0551	0.0265	0.1947	0.044	-0.0197	0.125	0.0111	0.1644	-8.4978	11.5046	-55.3629
5	1.138	0.1934	0.5237	1.2133	-0.353	1.1706	0.0308	0.0301	0.0166	0.0379	-0.0854	-0.1104	0.0211	0.0716	0.0533	0.177	0.0145	-0.0015	0.1317	0.012	0.2168	1.3965	12.2684	-39.4276
6	1.3972	-0.1255	0.0888	2.3586	0.3836	2.0713	-0.0189	0.093	0.1954	-0.2597	-0.0462	-0.0251	-0.1969	-0.022	0.073	0.2318	0.0351	-0.0024	0.1095	0.0355	0.2256	-2.5985	26.3794	-50.7728
7	1.028	0.1749	0.3352	0.9109	0.0337	1.2154	-0.0172	-0.0529	0.078	-0.0716	-0.0577	0.1308	-0.1018	-0.1509	0.0616	0.1316	0.0339	-0.0442	0.1531	-0.0346	0.181	-25.6395	-4.4358	-51.6891
8	1.3976	0.6563	0.5008	1.4503	0.8174	1.6302	-0.057	0.0831	-0.0782	-0.1217	0.0233	-0.0143	0.0226	-0.0455	0.0383	0.1932	0.0305	-0.0366	0.1645	-0.0337	0.1863	-25.2636	-15.7964	-66.4486
9	1.4793	-0.0694	-0.1679	1.2477	-0.0162	1.6606	0.0008	0.0287	-0.0787	-0.1044	-0.1778	0.3341	-0.1473	-0.4247	0.1546	0.1582	0.0529	-0.0601	0.2626	-0.0958	0.2902	-40.235	-9.45	-56.9774
10	1.0035	-0.0532	0.1085	1.5417	-0.117	1.6423	0.0363	0.1636	-0.0235	-0.1051	-0.016	-0.0913	0.1257	0.1975	-0.0137	0.1506	0.0516	0.0119	0.1676	-0.0154	0.1508	8.9419	-13.0445	-60.2592
11	2.2743	0.0462	0.9421	0.4762	-0.0148	2.1763	0.0571	0.5101	-0.0161	-0.1518	-0.0165	-0.0093	0.0649	0.1707	-0.0274	0.1957	0.0394	0.0003	0.2623	-0.0102	0.1457	-2.2992	-15.5098	-74.775
12	2.2562	0.4652	-0.6524	1.8238	0.0775	2.8076	0.0012	0.4934	-0.225	-0.1829	0.0226	-0.1525	0.2233	0.3466	-0.0417	0.2173	0.1008	0.035	0.4201	-0.0361	0.2165	16.5354	-17.3264	-74.2134
13	1.1794	0.3037	0.6031	1.4576	0.1992	1.4531	0.0261	-0.2153	0.2268	0.1074	-0.1695	0.2138	-0.0298	-0.2121	-0.0955	0.11	-0.0121	0.0277	0.227	-0.047	0.1918	28.9357	5.3947	15.6004
14	1.4776	0.3336	0.738	1.2217	0.8081	1.1016	-0.0125	0.0646	0.1059	-0.0085	-0.0001	-0.0365	0.0065	-0.0133	0.0089	0.1245	-0.0066	0.0213	0.1819	0.0215	0.17	47.4417	4.7325	16.6187
15	1.8981	0.25	-0.1302	2.252	0.0675	1.7552	0.0079	-0.325	0.3391	0.1574	-0.2443	0.2286	-0.0289	-0.2687	-0.1043	0.1923	-0.0266	0.0354	0.2668	-0.1058	0.2424	36.067	15.124	27.0511
16	1.1001	0.0602	-0.115	1.1983	0.2365	1.7016	0.0681	0.0036	-0.0432	0.0371	-0.0122	-0.0379	0.0857	0.1576	-0.039	0.1411	0.0339	-0.0104	0.1238	-0.0099	0.1023	-56.0672	19.7313	-59.9556
17	1.9999	-0.3279	0.4655	0.1762	0.1028	1.6102	0.1285	0.3068	-0.0621	-0.0947	-0.0676	0.0403	0.0422	0.0006	-0.0675	0.2163	0.0481	-0.0239	0.1932	-0.0085	0.1474	-67.3307	17.4038	-74.4098
18	1.4541	-0.0316	-0.4951	2.5212	-0.3654	1.9412	0.1353	0.1937	-0.137	-0.2515	-0.043	-0.1323	0.2048	0.247	-0.1367	0.2085	0.0971	0.0006	0.2371	-0.0271	0.1511	-49.2546	13.7881	-74.4353
19	1.4986	0.2866	0.3105	1.7468	-0.018	1.6391	-0.0057	-0.1193	0.1356	0.0134	-0.0558	0.1902	-0.0741	-0.1518	-0.0226	0.1396	0.0099	-0.0139	0.1591	-0.0184	0.1498	-89.7555	31.7209	-51.9916
20	1.8688	0.6651	0.5551	0.9384	0.9196	1.5845	-0.0054	0.0673	-0.0592	-0.1001	0.0241	0.0572	0.0727	-0.0499	-0.0015	0.2333	-0.0006	-0.0327	0.161	0.0118	0.1684	-90.2503	19.7321	-66.1485
21	1.4325	0.2134	0.3277	2.461	0.0047	3.0549	-0.0163	-0.1944	0.0732	-0.0012	-0.1931	0.4488	-0.0909	-0.4149	0.0564	0.1492	0.0123	-0.0103	0.2807	-0.0473	0.2989	-104.6754	27.1836	-57.4218
22	1.5669	-0.4305	0.0744	1.2743	0.1972	0.9317	0.0643	0.1914	-0.0296	-0.0813	-0.0703	0.0379	0.0182	0.1349	0.0031	0.0948	0.0021	0.0116	0.2023	0.027	0.1213	42.684	-15.3373	-11.3436
23	1.0785	-0.6642	0.8149	1.1483	0.3156	1.5448	0.0008	0.0785	0.0458	0.058	0.0277	-0.057	0.0555	0.0924	-0.0301	0.123	0.0007	0.0125	0.1963	0.0251	0.1429	54.6594	-14.3127	2.7531
24	2.6563	-0.3224	0.4628	2.3829	0.2323	1.4216	0.0675	0.2974	-0.2244	-0.0321	0.0262	-0.0721	0.1123	0.2697	-0.0811	0.1382	0.0512	0.0162	0.2487	-0.0269	0.1639	56.5787	-24.6337	-12.4032
25	0.9988	-0.189	-0.041	0.8005	-0.0592	1.5301	0.0319	-0.0616	-0.0713	-0.006	0.0071	0.0334	0.2489	-0.0544	-0.0363	0.226	-0.0185	-0.0289	0.144	0.0188	0.1258	-68.6163	12.5945	-41.1397
26	0.7301	-0.107	0.0962	1.2139	0.0718	3.1649	0.0368	-0.0716	0.0493	0.0551	-0.0015	0.0798	-0.0894	-0.0581	-0.0371	0.1777	-0.0254	-0.0072	0.1521	0.0059	0.1638	-66.4796	25.8447	-28.331
27	1.4917	0.6344	0.292	1.7958	0.3563	2.4378	0.0257	-0.0749	-0.0571	0.0936	0.016	0.0771	0.5404	-0.0835	-0.0401	0.2913	-0.0285	-0.029	0.1645	0.0483	0.1592	-67.7106	7.6643	-25.045
28	1.2837	0.5187	0.029	0.9691	0.042	0.6338	0.1395	-0.2778	0.0213	0.2118	-0.1801	0.0907	0.1008	-0.1293	-0.1544	0.1748	-0.0699	0.047	0.2581	0.0082	0.1615	22.2783	-16.9123	11.022
29	1.003	0.3267	0.7944	1.2637	-0.0089	0.6547	0.0892	-0.1899	0.0917	0.0317	-0.0937	0.15	0.0199	-0.1004	-0.0486	0.1429	-0.0195	0.029	0.2219	-0.0085	0.188	10.1741	-15.6009	-2.9155
30	1.2319	0.1675	-0.5711	2.9554	0.1298	1.0516	0.1746	-0.3115	-0.0929	0.2076	-0.1543	0.2252	0.2441	-0.4313	-0.176	0.2625	-0.1385	0.0609	0.3701	0.0205	0.2262	9.1921	-27.4632	11.262
31	1.3435	-0.0557	0.3333	1.422	0.2553	1.4571	-0.0171	0.1401	0.1816	-0.0488	-0.0708	-0.065	-0.0733	0.1232	0.0813	0.0994	-0.0133	-0.0148	0.1904	0.0709	0.1731	34.3807	6.7113	-14.3386
32	1.5947	-0.65	1.161	1.5015	-0.5564	1.9168	-0.0451	-0.0422	0.0604	0.0186	0.019	0.204	-0.0158	-0.1421	0.0192	0.1266	-0.0098	-0.0014	0.2182	0.0214	0.2406	16.0689	4.8463	-15.6038
33	1.721	0.5949	-0.2626	1.7934	0.1223	1.2974	-0.0607	0.4419	0.4366	-0.1283	0.0401	0.0628	-0.1772	-0.0414	0.0207	0.1906	-0.0143	-0.0267	0.3042	0.1511	0.2747	26.89	16.509	-25.3137
34	1.1488	0.1496	0.0014	1.563	0.3003	1.1165	-0.0364	0.0427	0.1007	-0.2501	-0.0154	0.0526	-0.1124	-0.0085	0.0458	0.2238	0.0077	-0.0045	0.1171	0.0109	0.1336	-71.1011	45.9067	-56.3448
35	1.8305	0.3494	0.9489	1.3002	-0.2078	2.0639	0.0081	-0.0774	0.0264	0.0688	-0.0632	-0.0425	-0.0353	0.0989	0.0597	0.1749	0.0035	0.0178	0.1267	0.0047	0.1399	-61.5941	46.7254	-40.5117
36	2.2886	-0.2113	0.1705	1.9838	-0.1621	1.9654	-0.1165	0.0706	0.3749	-0.2457	-0.0789	-0.0281	-0.2597	0.1032	0.1955	0.3125	-0.0273	-0.0114	0.1214	0.0296	0.2486	-64.5664	60.4485	-53.1401
37	4.8982	1.8573	0.3118	0.7097	0.1073	0.038	0.2719	-0.3953	0.2835	0.3733	-0.1328	-0.2476	-0.2406	-0.0052	-0.1538	0.3665	-0.0425	0.026	0.3719	-0.0621	0.3278	-14.5001	-11.7301	-34.3833
38	0.2045	-0.0736	-0.0848	0.0426	0.0328	0.056	0.0585	-0.4646	-0.0345	0.7154	0.0693	0.3143	-0.1514	-0.0403	-0.0842	0.4224	0.0354	0.0037	0.3338	0.0021	0.3607	7.5359	6.6334	-50.8785
39	0.3571	0.9628	-0.8442	2.5951	-2.2771	1.9979	-0.2499	0.8383	0.2063	-0.7248	0.0436	-0.0749	-0.0685	-0.2444	0.1701	0.3292	0.0083	-0.066	0.4263	-0.104	0.3488	-21.4659	-20.9524	-53.877
40	0.0435	0.0095	-0.0144	0.0945	0.0498	0.0344	0.0758	0.3358	-0.5199	0.0218	0.0429	0.3522	0.6984	-0.3288	-0.0807	0.3512	0.0933	-0.115	0.4031	-0.0873	0.4845	0.2483	-2.4406	-70.6252
41	0.5615	-0.7649	0.1377	1.9722	-1.27	1.3889	-0.2069	-0.1719	0.0485	0.4026	-0.0596	-0.3277	0.1589	0.1296	0.0893	0.3488	0.0168	-0.0911	0.3564	0.0604	0.4078	41.539	11.6448	5.8852
42	0.0208	0.0193	-0.0018	0.0204	0.0075	0.0171	0.1449	0.3783	-0.6622	0.0001	0.0818	0.3205	0.6769	-0.1305	-0.1941	0.3786	0.0947	-0.1033	0.2941	-0.0968	0.3675	-63.7145	30.5427	-70.7688
43	0.1389	0.4148	-0.5678	1.2552	-1.7191	2.3556	-0.0043	0.7066	0.0874	-0.5487	0.0515	0.2286	-0.1577	-0.327	0.024	0.436	-0.0373	-0.0511	0.4779	0.0125	0.3274	-87.0553	14.8198	-53.296
44	0.3779	0.6527	-0.6288	1.2355	-1.2051	1.1928	0.0726	-0.0645	0.2618	0.0067	0.0513	-0.5613	-0.1986	0.2044	-0.0169	0.3057	0.0286	0.0244	0.379	0.0131	0.3325	42.7524	-21.5112	4.6832
45	3.1056	0.707	1.5861	0.1623	0.355	0.8242	0.0786	-0.3402	-0.0775	0.3328	0.0037	-0.2807	-0.1668	-0.0465	-0.1481	0.4097	-0.0612	-0.0499	0.2873	0.0021	0.2594	-79.2972	24.2348	-34.1213
46	0.9868	-1.6472	-1.1576	2.7483	1.9312	1.3554	0.0421	-0.0923	0.1536	0.0679	-0.0051	0.9983	-0.076	-0.7884	0.0258	0.3006	-0.0486	-0.0261	0.5497	0.1141	0.533	22.4282	-21.7711	-5.2945
47	0.0726	0.2825	0.3483	1.526	1.7131	1.9672	-0.4007	0.7932	0.0249	-0.4524	0.0233	0.9784	-0.1489	-0.1062	0.2988	0.3637	0.0002	-0.0812	0.5115	0.0496	0.5476	21.3114	11.3245	-4.264
48	2.7441	-0.8955	-3.0692	0.3312	1.0327	3.4559	0.4249	-0.7314	0.4228	0.559	-0.0935	0.3817	-0.3829	0.3485	-0.2499	0.5809	-0.0602	-0.0167	0.389	-0.0544	0.3507	-55.7254	39.9553	-51.3728
49	2.0023	2.0063	1.9999	2.0105	2.0029	2.0055	-0.3026	1.8362	-1.4976	-3.9007	0.2647	1.6554	1.7567	-3.9599	0.0333	0.4752	0.0084	-0.0872	0.5047	0.0076	0.5123	17.9365	1.0766	-30.4586
50	8.022	1.3771	-5.6864	2.6944	1.4283	6.383	-0.7532	-1.5553	-0.3984	3.1107	0.4603	-1.5971	1.826	2.9679	0.2836	0.3982	-0.0633	-0.1084	0.4259	0.0034	0.3056	45.8114	-0.1622	31.2242
51	2.0552	2.0018	1.8801	2.054	2.0001	1.9936	1.2538	1.6323	-1.5684	-2.567	-0.7227	1.7469	2.1663	-0.8623	-0.499	0.5996	0.0488	-0.2305	0.3665	-0.0023	0.3929	-97.5431	30.6251	-74.2953
52	3.6757	2.036	3.6816	2.001	2.0173	3.688	0.2715	1.1207	0.5588	-0.491	-0.0205	-1.0289	0.7576	0.9421	-0.177	0.2343	0.1452	-0.0812	0.3987	0.0601	0.3122	-53.2293	19.2369	-24.4325

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 89 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 90 through 170 )	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 171 through 231 )	A
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 2 through 89 )	B
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 90 through 170 )	B
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 171 through 230 )	B
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 2 through 89 )	C
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 90 through 170 )	C
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 171 through 229 )	C
10	X-RAY DIFFRACTION	10	chain 'D' and (resid 2 through 89 )	D
11	X-RAY DIFFRACTION	11	chain 'D' and (resid 90 through 170 )	D
12	X-RAY DIFFRACTION	12	chain 'D' and (resid 171 through 228 )	D
13	X-RAY DIFFRACTION	13	chain 'E' and (resid 2 through 89 )	E
14	X-RAY DIFFRACTION	14	chain 'E' and (resid 90 through 170 )	E
15	X-RAY DIFFRACTION	15	chain 'E' and (resid 171 through 230 )	E
16	X-RAY DIFFRACTION	16	chain 'F' and (resid 2 through 89 )	F
17	X-RAY DIFFRACTION	17	chain 'F' and (resid 90 through 170 )	F
18	X-RAY DIFFRACTION	18	chain 'F' and (resid 171 through 231 )	F
19	X-RAY DIFFRACTION	19	chain 'G' and (resid 2 through 89 )	G
20	X-RAY DIFFRACTION	20	chain 'G' and (resid 90 through 170 )	G
21	X-RAY DIFFRACTION	21	chain 'G' and (resid 171 through 230 )	G
22	X-RAY DIFFRACTION	22	chain 'H' and (resid 2 through 89 )	H
23	X-RAY DIFFRACTION	23	chain 'H' and (resid 90 through 170 )	H
24	X-RAY DIFFRACTION	24	chain 'H' and (resid 171 through 230 )	H
25	X-RAY DIFFRACTION	25	chain 'I' and (resid 2 through 89 )	I
26	X-RAY DIFFRACTION	26	chain 'I' and (resid 90 through 170 )	I
27	X-RAY DIFFRACTION	27	chain 'I' and (resid 171 through 230 )	I
28	X-RAY DIFFRACTION	28	chain 'J' and (resid 2 through 89 )	J
29	X-RAY DIFFRACTION	29	chain 'J' and (resid 90 through 170 )	J
30	X-RAY DIFFRACTION	30	chain 'J' and (resid 171 through 230 )	J
31	X-RAY DIFFRACTION	31	chain 'K' and (resid 2 through 89 )	K
32	X-RAY DIFFRACTION	32	chain 'K' and (resid 90 through 170 )	K
33	X-RAY DIFFRACTION	33	chain 'K' and (resid 171 through 229 )	K
34	X-RAY DIFFRACTION	34	chain 'L' and (resid 2 through 89 )	L
35	X-RAY DIFFRACTION	35	chain 'L' and (resid 90 through 170 )	L
36	X-RAY DIFFRACTION	36	chain 'L' and (resid 171 through 228 )	L
37	X-RAY DIFFRACTION	37	chain 'M' and (resid 1 through 1 )	M
38	X-RAY DIFFRACTION	38	chain 'M' and (resid 2 through 2 )	M
39	X-RAY DIFFRACTION	39	chain 'M' and (resid 3 through 3 )	M
40	X-RAY DIFFRACTION	40	chain 'M' and (resid 4 through 4 )	M
41	X-RAY DIFFRACTION	41	chain 'M' and (resid 5 through 5 )	M
42	X-RAY DIFFRACTION	42	chain 'M' and (resid 6 through 6 )	M
43	X-RAY DIFFRACTION	43	chain 'M' and (resid 7 through 7 )	M
44	X-RAY DIFFRACTION	44	chain 'M' and (resid 8 through 8 )	M
45	X-RAY DIFFRACTION	45	chain 'M' and (resid 9 through 9 )	M
46	X-RAY DIFFRACTION	46	chain 'M' and (resid 10 through 10 )	M
47	X-RAY DIFFRACTION	47	chain 'M' and (resid 11 through 11 )	M
48	X-RAY DIFFRACTION	48	chain 'M' and (resid 12 through 12 )	M
49	X-RAY DIFFRACTION	49	chain 'N' and (resid 1 through 1 )	N
50	X-RAY DIFFRACTION	50	chain 'N' and (resid 2 through 2 )	N
51	X-RAY DIFFRACTION	51	chain 'N' and (resid 3 through 3 )	N
52	X-RAY DIFFRACTION	52	chain 'N' and (resid 4 through 4 )	N

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