PDB-4o8m: Crystal structure of a trap periplasmic solute binding protein ac...

ID or keywords:

Entry

Database: PDB / ID: 4o8m

Title

Crystal structure of a trap periplasmic solute binding protein actinobacillus succinogenes 130z, target EFI-510004, with bound L-galactonate

Components

TRAP dicarboxylate transporter, DctP subunit

Keywords

TRANSPORT PROTEIN / TRAP PERIPLASMIC SOLUTE BINDING FAMILY / ENZYME FUNCTION INITIATIVE / EFI / Structural Genomics

Function / homology

Function and homology information

transmembrane transport / outer membrane-bounded periplasmic space
Similarity search - Function

Biological species

Actinobacillus succinogenes (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.7 Å

Authors

Vetting, M.W. / Al Obaidi, N.F. / Morisco, L.L. / Wasserman, S.R. / Sojitra, S. / Stead, M. / Attonito, J.D. / Scott Glenn, A. / Chowdhury, S. / Evans, B. ...

Citation

Journal: Biochemistry / Year: 2015
Title: Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Authors: Vetting, M.W. / Al-Obaidi, N. / Zhao, S. / San Francisco, B. / Kim, J. / Wichelecki, D.J. / Bouvier, J.T. / Solbiati, J.O. / Vu, H. / Zhang, X. / Rodionov, D.A. / Love, J.D. / Hillerich, B.S. ...

History

Deposition	Dec 28, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 22, 2014	Provider: repository / Type: Initial release
Revision 1.1	Feb 25, 2015	Group: Database references
Revision 1.2	Sep 20, 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 / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4o8m.cif.gz	1.4 MB	Display	PDBx/mmCIF format
PDB format	pdb4o8m.ent.gz	1.2 MB	Display	PDB format
PDBx/mmJSON format	4o8m.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	4o8m_validation.pdf.gz	531.9 KB	Display	wwPDB validaton report
Full document	4o8m_full_validation.pdf.gz	547.9 KB	Display
Data in XML	4o8m_validation.xml.gz	120.6 KB	Display
Data in CIF	4o8m_validation.cif.gz	186.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/o8/4o8m ftp://data.pdbj.org/pub/pdb/validation_reports/o8/4o8m	HTTPS FTP

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Related structure data

Related structure data	4ln5C 4mcoC 4mevC 4mhfC 4mijC 4mncC 4mniC 4mx6C 4n15C 4n17C 4n4uC 4n6dC 4n6kC 4n8gC 4n8yC 4n91C 4napC 4nf0C 4ng7C 4nguC 4nhbC 4nn3C 4nq8C 4nx1C 4o7mC 4o94C 4oa4C 4oanC 4ovpC 4ovqC 4ovrC 4ovsC 4ovtSC 4p1eC 4p1lC 4p3lC 4p47C 4p56C 4p8bC 4p9kC 4pafC 4paiC 4pakC 4pbhC 4pbqC 4pc9C 4pcdC 4pddC 4pdhC 4pe3C 4petC 4pf6C 4pf8C 4pfbC 4pfiC 4pfrC 4pgnC 4pgpC 4uabC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6mn5-1 2oaa-1 3zm3-d 4pfb-d 3eve-d 1pwd-d 3ldz-4 3grf-d 6ssy-2 4ovt-1 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) 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
Other databases	TargetTrack: EFI-510004

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: TRAP dicarboxylate transporter, DctP subunit

B: TRAP dicarboxylate transporter, DctP subunit

C: TRAP dicarboxylate transporter, DctP subunit

D: TRAP dicarboxylate transporter, DctP subunit

E: TRAP dicarboxylate transporter, DctP subunit

F: TRAP dicarboxylate transporter, DctP subunit

G: TRAP dicarboxylate transporter, DctP subunit

H: TRAP dicarboxylate transporter, DctP subunit

hetero molecules

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

1

A: TRAP dicarboxylate transporter, DctP subunit

hetero molecules

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

2

B: TRAP dicarboxylate transporter, DctP subunit

hetero molecules

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

3

C: TRAP dicarboxylate transporter, DctP subunit

hetero molecules

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

4

D: TRAP dicarboxylate transporter, DctP subunit

hetero molecules

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

5

E: TRAP dicarboxylate transporter, DctP subunit

hetero molecules

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

6

F: TRAP dicarboxylate transporter, DctP subunit

hetero molecules

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

7

G: TRAP dicarboxylate transporter, DctP subunit

hetero molecules

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

8

H: TRAP dicarboxylate transporter, DctP subunit

hetero molecules

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

Unit cell

Length a, b, c (Å)	97.233, 143.593, 97.458
Angle α, β, γ (deg.)	90.000, 99.490, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Details

POSSIBLE DIMER, ASSUMED MONOMER

#1: Protein	TRAP dicarboxylate transporter, DctP subunit Mass: 38356.688 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Actinobacillus succinogenes (bacteria) / Strain: 130Z / Gene: Asuc_0158 / Plasmid: pET / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: A6VKP1
#2: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: SO₄
#4: Chemical	ChemComp-2Q2 / L-galactonic acid Mass: 196.155 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Formula: C₆H₁₂O₇
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 3575 / 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: 2.19 Å³/Da / Density % sol: 43.75 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: Protein (39.2 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT, 1 mM L-Galactonate); Reservoir (2.0 M Ammonium Sulfate, 0.1 M Bis-Tris pH 6.5); Cryoprotection (80% Concentrated Lithium Sulfate, 20% ...Details: Protein (39.2 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT, 1 mM L-Galactonate); Reservoir (2.0 M Ammonium Sulfate, 0.1 M Bis-Tris pH 6.5); Cryoprotection (80% Concentrated Lithium Sulfate, 20% Reservoir), VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal

Density Matthews: 2.19 Å³/Da / Density % sol: 43.75 %

Crystal grow

Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: Protein (39.2 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT, 1 mM L-Galactonate); Reservoir (2.0 M Ammonium Sulfate, 0.1 M Bis-Tris pH 6.5); Cryoprotection (80% Concentrated Lithium Sulfate, 20% ...

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 31-ID / Wavelength: 0.9793 Å

Detector

Type: RAYONIX MX225HE / Detector: CCD / Date: Oct 9, 2013 / Details: MIRRORS

Radiation

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

Radiation wavelength

Wavelength: 0.9793 Å / Relative weight: 1

Reflection

Resolution: 1.7→143.593 Å / Num. all: 287096 / Num. obs: 287096 / % possible obs: 99.5 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.6 % / B_iso Wilson estimate: 13.7 Å² / R_merge(I) obs: 0.114 / R_sym value: 0.114 / Net I/σ(I): 8.7

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured all	Num. unique all	R_sym value	% possible all
1.7-1.79	3.4	0.757	1	140641	41572	0.757	98.9
1.79-1.9	3.5	0.681	1.1	138050	39520	0.681	99.3
1.9-2.03	3.6	0.324	2.3	133378	37326	0.324	99.7
2.03-2.19	3.7	0.221	3.4	128210	34799	0.221	99.9
2.19-2.4	3.7	0.199	3.6	117074	31755	0.199	99.2
2.4-2.69	3.8	0.114	6.5	110033	29033	0.114	99.9
2.69-3.1	3.8	0.078	9.2	96912	25604	0.078	99.9
3.1-3.8	3.7	0.056	12.1	80254	21545	0.056	99.5
3.8-5.38	3.7	0.036	17.3	62617	16756	0.036	99.7
5.38-143.593	3.7	0.034	17	33990	9186	0.034	98.8

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Processing

Software

Name	Version	Classification
SCALA	3.3.20	data scaling
PHENIX	1.8.1_1168	refinement
PDB_EXTRACT	3.14	data extraction
MOSFLM		data reduction
PHENIX	AUTOMR	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: pdb entry 4OVT

4ovt

Resolution: 1.7→31.204 Å / Occupancy max: 1 / Occupancy min: 0.33 / FOM work R set: 0.8344 / SU ML: 0.22 / σ(F): 0 / σ(I): 0 / Phase error: 23.98 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2358	14489	5.06 %	RANDOM
R_work	0.1884	-	-	-
obs	0.1908	286219	99.2 %	-

Solvent computation

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

Displacement parameters

B_iso max: 73.75 Å² / B_iso mean: 18.3691 Å² / B_iso min: 3.39 Å²

Refinement step

Cycle: LAST / Resolution: 1.7→31.204 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18838	0	187	3575	22600

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	19509
X-RAY DIFFRACTION	f_angle_d	1.234	26491
X-RAY DIFFRACTION	f_chiral_restr	0.074	2994
X-RAY DIFFRACTION	f_plane_restr	0.007	3404
X-RAY DIFFRACTION	f_dihedral_angle_d	14.219	7266

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	0.2969	487	0.26	8934	9421	99
1.7193-1.7395	0.3201	504	0.2635	8991	9495	99
1.7395-1.7608	0.2957	486	0.2435	8942	9428	99
1.7608-1.783	0.287	457	0.2284	9067	9524	99
1.783-1.8065	0.2783	474	0.2238	9049	9523	99
1.8065-1.8312	0.3056	473	0.2236	9042	9515	99
1.8312-1.8574	0.2702	473	0.214	8989	9462	99
1.8574-1.8851	0.3451	520	0.2803	8989	9509	99
1.8851-1.9146	0.4718	484	0.4291	8966	9450	98
1.9146-1.946	0.3281	483	0.2766	9117	9600	100
1.946-1.9795	0.2451	500	0.1829	8971	9471	100
1.9795-2.0155	0.2429	514	0.1784	9091	9605	100
2.0155-2.0543	0.2166	527	0.169	9033	9560	100
2.0543-2.0962	0.215	486	0.1545	9130	9616	100
2.0962-2.1417	0.215	463	0.1576	9178	9641	100
2.1417-2.1916	0.2365	499	0.1739	9012	9511	100
2.1916-2.2464	0.393	443	0.3528	8820	9263	96
2.2464-2.3071	0.3248	467	0.2549	8933	9400	98
2.3071-2.3749	0.2107	504	0.151	9158	9662	100
2.3749-2.4516	0.1972	463	0.1453	9057	9520	100
2.4516-2.5391	0.2053	506	0.1495	9098	9604	100
2.5391-2.6408	0.224	460	0.1564	9193	9653	100
2.6408-2.7609	0.2113	440	0.1556	9172	9612	100
2.7609-2.9063	0.207	466	0.1575	9121	9587	100
2.9063-3.0883	0.1862	459	0.1499	9148	9607	100
3.0883-3.3265	0.1991	501	0.1586	9153	9654	100
3.3265-3.6608	0.1953	492	0.1678	9017	9509	99
3.6608-4.1894	0.188	448	0.1532	9068	9516	98
4.1894-5.2741	0.1707	492	0.1359	9154	9646	100
5.2741-31.2091	0.2289	518	0.2042	9137	9655	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	0.5348	0.0864	0.1856	0.5359	0.0334	0.882	-0.013	-0.1219	-0.0607	0.0926	-0.0382	-0.1994	-0.083	0.2571	0.0007	0.0796	-0.0284	-0.0229	0.167	0.0092	0.1544	99.2902	123.3069	60.5249
2	0.3587	0.3652	-0.0349	0.5994	0.2224	0.3955	-0.0297	-0.0147	-0.0211	0.0774	0.0146	-0.023	0.0085	0.0533	0.0056	0.0766	-0.0039	-0.0126	0.0763	0.0096	0.106	84.6451	113.0182	57.487
3	0.9817	-0.4238	0.4285	1.1355	-0.8847	1.754	0.0277	-0.0889	0.0253	0.0788	0.051	0.1547	-0.0957	-0.0469	-0.0387	0.1191	-0.0199	0.0127	0.0647	-0.0152	0.1016	78.3393	117.3117	64.2578
4	0.2473	0.0244	-0.1015	0.1776	0.0262	1.2031	0.0456	-0.0266	-0.0341	-0.0341	0.0204	0.0308	0.0524	0.0112	-0.0279	0.0887	-0.0102	-0.0023	0.0586	0.0085	0.1169	86.6646	118.7426	53.7371
5	0.8905	0.0943	-0.1939	1.0127	0.1156	1.2047	0.0401	0.0867	-0.1296	-0.1185	0.0591	0.0199	0.2138	0.0718	-0.0402	0.1662	0.0081	0.0181	0.0536	-0.0094	0.117	85.5978	108.6454	36.0041
6	1.2664	0.4321	-0.015	0.863	0.0078	0.6449	0.0213	0.094	-0.093	-0.0162	-0.0532	-0.0844	0.0868	0.1238	0.0278	0.1193	0.037	0	0.0958	0.0122	0.1246	90.5975	107.7186	42.8076
7	0.4148	0.0787	0.0813	0.498	0.1095	0.9566	0.0294	-0.0167	-0.0838	0.0512	-0.0251	-0.1122	-0.0582	0.1361	-0.0097	0.0885	-0.0221	-0.0089	0.101	0.0191	0.1196	91.0374	117.8505	48.3857
8	0.6837	-0.2301	0.0391	0.3951	0.2327	1.8509	-0.0455	-0.065	0.0908	-0.1124	0.0025	-0.1055	-0.168	-0.0653	-0.0457	0.1884	-0.0517	0.0113	0.0696	0.0035	0.1144	89.1499	129.8765	53.9658
9	0.7441	0.0099	0.0085	0.4493	-0.2199	0.4875	0.0828	0.067	-0.0368	-0.0437	-0.0063	0.0641	0.0141	-0.0548	-0.1047	0.1419	-0.0074	-0.0108	0.0682	0.0005	0.1146	75.8252	113.2271	38.3343
10	0.6587	0.8445	0.0658	1.6125	0.2644	1.285	-0.0144	-0.0797	-0.0131	-0.0132	0.0697	0.2547	-0.0275	-0.1865	-0.0069	0.0819	0.0079	-0.0237	0.0963	0.0403	0.166	70.1444	111.5857	56.259
11	0.4942	-0.0144	-0.1778	0.3888	-0.2286	0.9281	-0.0208	0.1463	0.0137	-0.101	-0.0136	0.1857	-0.0661	-0.4661	-0.1459	0.009	0.1128	-0.0357	0.1562	0.0303	0.0667	37.9049	121.9086	-12.6424
12	0.517	-0.4159	-0.062	0.6029	-0.2212	0.3579	0.0281	0.0312	-0.0517	-0.012	-0.0198	0.0069	0.0462	-0.0863	0.0131	0.0524	0.0068	0.0079	0.0674	-0.0019	0.024	52.7456	112.1005	-9.6329
13	0.8939	0.4491	0.4506	1.281	0.9645	1.6311	-0.024	0.0969	0.0347	0.0294	0.0648	-0.0433	-0.1139	0.0086	-0.0168	0.1029	0.0251	0.02	0.0452	0.0201	0.0592	58.8717	116.5622	-16.3497
14	0.173	-0.0404	-0.0445	0.0133	-0.0787	1.2028	0.0601	0.045	-0.011	-0.0113	-0.0121	0.012	-0.0516	0.0102	-0.0245	0.1042	0.0281	0.0096	0.0484	-0.0089	0.0614	50.5128	117.7087	-5.9107
15	0.3302	0.08	-0.0632	0.6964	-0.1029	0.9323	-0.0135	-0.0229	-0.0409	0.0882	0.0961	0.0074	0.1122	-0.0726	0.0706	0.199	0.0189	0.0252	0.0441	0.0144	0.0647	51.9043	107.6988	11.852
16	0.305	-0.1793	0.0123	0.3669	-0.0307	0.6268	0.0398	-0.0084	-0.0685	-0.0344	-0.0439	0.0492	0.0082	-0.1588	0.0055	0.1061	0.0138	0.008	0.0728	-0.0157	0.0463	46.5569	112.9772	1.4991
17	0.4247	0.0476	0.055	0.3818	-0.2312	1.1908	0.0281	0.0515	0.0421	0.0588	-0.0057	0.0218	-0.254	0.0348	-0.0234	0.1875	0.0706	0.0203	0.0725	-0.005	0.0929	47.5519	128.7638	-6.6002
18	0.3861	-0.1688	0.1192	0.5697	0.2764	0.6273	0.0213	-0.0002	-0.0314	0.0678	0.031	-0.151	0.0256	0.0231	-0.046	0.0804	-0.0029	-0.0008	0.0329	-0.0051	0.0851	64.504	111.8972	0.2283
19	0.5136	-0.085	0.0106	0.302	-0.1322	0.3433	-0.0986	0.0359	-0.0449	0.0068	0.0545	0.1509	0.0263	-0.3964	-0.1469	-0.1179	0.0335	-0.0342	0.1877	0.0131	0.0706	29.3593	117.606	37.4156
20	0.4816	-0.0685	-0.1584	0.3367	-0.0315	0.738	0.0117	0.0302	-0.0378	-0.0076	-0.0248	0.0001	0.0782	0.0249	0.0049	0.0972	0.0037	0.0093	0.0336	-0.0059	0.0449	46.2681	109.2112	41.538
21	0.2742	-0.0885	0.076	0.306	-0.349	0.7307	-0.0147	-0.008	-0.0296	0.0409	0.0025	0.0234	-0.0156	-0.0898	0.0264	0.0991	0.0102	0.0221	0.0605	-0.0041	0.0587	40.0608	113.8093	47.4212
22	0.3062	-0.0637	-0.1004	0.3615	0.1124	0.6496	0.047	-0.0196	0.0214	-0.052	-0.0378	-0.1336	-0.0964	0.1128	0.0039	0.0639	0.0136	0.0083	0.0737	0.0119	0.0851	57.9131	107.5379	46.785
23	0.5201	0.0001	-0.0538	0.2879	-0.0086	0.3279	0.0259	-0.1577	0.0955	0.0812	0.0224	-0.1374	-0.1463	0.3531	0.0108	0.0346	-0.0895	0.004	0.2599	-0.0403	0.1431	107.3502	120.2106	10.3259
24	0.6307	0.5455	0.1784	0.4817	0.2421	0.7293	0.0375	-0.0047	-0.0379	0.0675	-0.0185	0.0111	0.0109	0.0744	-0.011	0.0759	-0.005	-0.0108	0.0671	0.0067	0.0939	90.465	111.8287	10.2712
25	0.3694	-0.0377	-0.1561	0.3683	0.0394	1.0115	0.013	0.0142	-0.0625	0.04	0.0002	-0.0075	0.1688	-0.0048	-0.0155	0.0767	-0.018	-0.0056	0.059	-0.0075	0.1219	91.7557	109.2349	3.3819
26	0.2773	0.0766	-0.0438	0.3534	0.1078	0.6161	0.0159	-0.0384	-0.0596	-0.0624	-0.043	-0.0436	0.0604	0.1338	0.0296	0.0742	0.0049	0.0143	0.0881	0.0005	0.1158	97.2861	109.9811	-2.2313
27	0.6535	-0.156	0.2181	0.1778	0.0731	1.6222	-0.0258	-0.1205	0.076	-0.0997	0.0227	-0.0521	-0.174	-0.0138	-0.0187	0.1923	-0.06	0.0113	0.0555	0.0097	0.1176	96.32	126.0687	6.2545
28	0.3258	0.1216	-0.152	0.2522	-0.1516	0.7114	0.0515	0.0438	-0.0275	0.0167	-0.0253	0.0885	-0.0236	-0.1277	-0.0298	0.0877	-0.007	0.0123	0.0696	-0.0001	0.1425	80.3728	107.1795	0.7377
29	0.4491	0.029	-0.1571	0.579	-0.1586	0.9357	-0.0641	0.0072	-0.0114	0.0411	-0.0106	0.1407	0.0016	-0.4087	-0.0303	0.0433	-0.0541	0.0137	0.1423	-0.011	0.0783	26.0546	71.2137	56.6788
30	0.416	0.4263	0.0675	0.533	-0.061	0.502	0.0771	0.0357	0.0648	0.0289	-0.0433	0.011	-0.0747	-0.0865	-0.0143	0.0699	-0.0028	0.018	0.0613	0.0038	0.0347	41.2691	81.131	58.5927
31	0.8513	-0.3822	-0.4767	0.9691	0.559	1.073	-0.0706	-0.0829	-0.0308	0.1355	0.0594	-0.0984	0.0954	0.0083	0.0214	0.194	-0.0226	0.0079	0.057	0.008	0.0441	44.9126	76.6464	66.9245
32	0.4426	0.0855	-0.312	0.352	-0.1456	1.0718	0.0122	0.0396	0.0383	-0.0618	0.0318	-0.0364	-0.1183	-0.0298	-0.0223	0.1352	-0.0127	0.0088	0.0199	-0.0029	0.0492	44.0011	80.6743	45.7721
33	0.3464	0.1508	-0.1073	0.4509	-0.0166	0.6072	0.0204	0.05	0.0459	-0.0424	-0.0175	0.0533	-0.0744	-0.0968	-0.0073	0.1051	-0.0056	0.005	0.0707	-0.0042	0.0555	38.9622	80.2321	46.0275
34	0.6184	0.0151	-0.2804	0.4044	-0.1895	0.9657	-0.0326	-0.0836	-0.0746	-0.0482	0.0408	-0.0414	0.1382	0.0416	0.0062	0.1964	-0.042	0.0281	0.0318	-0.0197	0.0729	37.1686	64.361	54.4069
35	0.7462	-0.1433	0.1269	0.1067	0.1277	0.8712	0.0812	0.0172	-0.0543	-0.0978	0.0374	-0.1614	-0.017	0.1137	-0.0632	0.1198	-0.0263	0.0277	0.0575	-0.0062	0.0685	55.1049	80.2034	42.8579
36	0.9308	0.1974	-0.2231	3.1535	-0.0118	1.0118	-0.0073	-0.1168	-0.0632	0.1494	0.0412	-0.368	0.0275	0.25	0.0197	0.0597	-0.0163	-0.0277	0.0932	0.0025	0.1153	55.5261	82.0073	61.9791
37	0.6205	0.0375	-0.1737	0.7274	0.0498	0.8623	-0.0875	0.0159	-0.0432	-0.1655	0.0009	-0.1529	0.0752	0.3932	0.024	0.1281	0.0552	0.016	0.1985	0.0006	0.135	113.1766	73.393	-8.3551
38	0.5163	-0.4766	0.0889	0.4824	0.0593	0.5526	0.0189	0.024	0.0787	-0.1722	-0.0146	-0.0039	-0.042	0.0792	0.0079	0.1322	0.0038	0.0156	0.076	0.0145	0.095	97.645	82.4007	-10.4315
39	1.1872	0.3201	-0.4955	0.6565	-0.4862	1.7336	0.0299	0.1092	-0.0883	-0.0693	-0.0183	0.0063	0.1899	-0.1155	0.0042	0.1868	0.0109	-0.0177	0.0802	-0.0113	0.1311	94.1959	77.7114	-18.709
40	0.3369	-0.0173	-0.327	0.2115	-0.0896	1.2596	-0.0621	0.0124	0.0116	-0.1046	0.0151	-0.0086	-0.0045	-0.023	0.0148	0.2084	0.0118	0.0035	0.0496	0.0169	0.1395	98.8493	76.866	-6.1479
41	0.9952	0.0325	-0.2763	0.8394	-0.0444	1.5087	0.0704	-0.0642	0.1398	0.1886	0.1063	0.104	-0.1814	-0.084	-0.0706	0.1933	0.0291	0.0102	0.0688	0.0127	0.1378	91.2887	86.5368	10.2327
42	0.7001	-0.4225	0.3254	0.4292	-0.2098	0.5589	0.0203	-0.0783	0.0736	0.0329	0.0178	0.061	-0.0807	0.118	0.0028	0.1678	-0.024	0.0038	0.081	-0.0159	0.1268	97.4337	88.0069	4.8766
43	0.4711	-0.1963	-0.2528	0.4666	0.1058	0.9511	0.0605	-0.0141	0.0494	0.0078	-0.0582	-0.0643	0.0085	0.1231	-0.0017	0.1286	0.018	0.0107	0.0697	0.0156	0.0949	101.2593	78.2419	0.7234
44	0.5909	-0.0047	-0.345	0.4809	0.0705	1.0755	-0.0119	0.0164	-0.0838	-0.0612	0.0035	0.0338	0.1248	0.0273	0.0145	0.2412	0.055	0.0224	0.081	0.0143	0.1186	102.4532	65.906	-6.0875
45	0.6952	0.1929	0.0385	0.1443	-0.1278	0.7046	0.0582	-0.0293	0.0197	-0.0167	0.0744	0.1527	0.0194	-0.1064	-0.112	0.1235	0.0348	0.0281	0.074	0.0139	0.1338	83.7796	80.9066	5.2946
46	1.046	-0.1522	-0.15	3.2751	0.2089	1.0891	-0.039	0.1083	-0.093	-0.1768	0.0279	0.2797	0.1704	-0.2607	0.0311	0.1104	-0.04	-0.0539	0.1138	-0.012	0.1565	83.219	82.6243	-13.8619
47	0.6169	0.1665	-0.3083	0.3157	-0.1749	0.9914	-0.0124	0.0971	-0.0243	-0.0248	0.0738	0.141	0.1072	-0.4832	0.0606	0.0909	-0.1173	-0.0177	0.2161	0.0053	0.0745	34.6369	75.6989	6.2951
48	0.3495	0.1915	-0.0333	0.2679	-0.0917	0.8101	0.0399	-0.0489	0.0196	0.042	-0.045	0.0287	-0.0342	-0.0885	0.0117	0.1457	-0.0163	0.0173	0.0606	-0.0116	0.057	49.9467	82.4112	12.7132
49	0.9455	-0.3421	-0.3677	0.4972	-0.0721	1.4495	0.0206	-0.0152	0.1632	-0.1082	0.0199	-0.0733	-0.1455	0.1506	-0.0164	0.2138	-0.0462	0.0244	0.0704	0.0164	0.0714	58.487	89.431	-8.877
50	0.3894	0.0923	-0.0866	0.3736	-0.0753	0.5962	-0.033	0.03	-0.0077	-0.0727	0.021	-0.009	0.0803	-0.0988	-0.0003	0.1746	-0.0358	0.0054	0.0648	-0.0126	0.0602	49.9554	79.7967	-0.2764
51	0.8385	0.2878	-0.348	2.1075	-0.0006	1.022	0.0169	-0.1303	0.0699	0.2173	0.0007	-0.2366	0.1883	0.2101	0.0075	0.1247	-0.0104	-0.0251	0.0792	-0.0184	0.081	63.2605	87.6404	14.86
52	0.8395	-0.1312	-0.4087	0.478	0.1096	0.7862	-0.0178	-0.0871	0.0229	0.0361	0.0919	-0.0818	0.0728	0.3843	-0.0239	0.1105	0.046	-0.0338	0.2226	-0.0188	0.1312	104.1527	77.0351	41.8728
53	0.5863	-0.4303	-0.0762	0.339	0.0537	0.6411	0.047	0.0466	0.0399	-0.0637	-0.0101	-0.0742	-0.0064	0.0371	-0.017	0.1162	0.0158	0.0063	0.0722	0.0035	0.0983	87.6764	83.4711	36.1708
54	0.3525	-0.0184	-0.0042	0.4297	0.0923	1.0956	0.0374	0.0187	0.0855	-0.0179	-0.0033	-0.0169	-0.1501	-0.0385	-0.0246	0.1183	0.0144	-0.001	0.0677	0.0089	0.1232	86.2899	86.0358	42.9877
55	0.3858	-0.1481	-0.0703	0.327	0.2242	0.7132	-0.021	-0.005	0.0237	0.0847	0.0453	-0.0143	0.1316	0.0726	-0.0326	0.136	0.0208	-0.0104	0.0871	0.0116	0.1156	88.8139	80.7665	48.5113
56	0.8937	-0.4073	-0.4277	2.0613	-0.3986	0.6514	0.0598	0.1133	-0.0441	-0.1287	-0.0319	0.1845	-0.032	-0.1555	0.025	0.1582	0.0408	-0.0165	0.1073	0.019	0.1592	75.2013	88.2615	33.2665

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 26 through 81 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 82 through 113 )	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 114 through 136 )	A
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 137 through 154 )	A
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 155 through 174 )	A
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 175 through 202 )	A
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 203 through 250 )	A
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 251 through 286 )	A
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 287 through 308 )	A
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 309 through 328 )	A
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 26 through 81 )	B
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 82 through 113 )	B
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 114 through 136 )	B
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 137 through 154 )	B
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 155 through 174 )	B
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 175 through 250 )	B
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 251 through 286 )	B
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 287 through 328 )	B
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 26 through 81 )	C
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 82 through 174 )	C
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 175 through 285 )	C
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 286 through 328 )	C
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 26 through 81 )	D
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 82 through 123 )	D
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 124 through 174 )	D
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 175 through 250 )	D
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 251 through 285 )	D
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 286 through 326 )	D
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 26 through 81 )	E
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 82 through 113 )	E
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 114 through 136 )	E
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 137 through 174 )	E
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 175 through 250 )	E
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 251 through 285 )	E
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 286 through 308 )	E
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 309 through 328 )	E
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 26 through 81 )	F
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 82 through 113 )	F
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 114 through 136 )	F
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 137 through 154 )	F
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 155 through 174 )	F
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 175 through 201 )	F
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 202 through 250 )	F
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 251 through 285 )	F
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 286 through 308 )	F
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 309 through 328 )	F
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 27 through 81 )	G
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 82 through 154 )	G
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 155 through 174 )	G
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 175 through 302 )	G
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 303 through 328 )	G
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 27 through 81 )	H
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 82 through 123 )	H
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 124 through 174 )	H
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 175 through 302 )	H
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 303 through 328 )	H

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