PDB-4nf0: CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FR...

ID or keywords:

Entry

Database: PDB / ID: 4nf0

Title

CRYSTAL STRUCTURE OF A TRAP PERIPLASMIC SOLUTE BINDING PROTEIN FROM PSEUDOMONAS AERUGINOSA PAO1 (PA4616), TARGET EFI-510182, WITH BOUND L-Malate

Components

Probable c4-dicarboxylate-binding protein

Keywords

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

Function / homology

Function and homology information

C4-dicarboxylate transport / transmembrane transport / outer membrane-bounded periplasmic space
Similarity search - Function

Biological species

Pseudomonas aeruginosa (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.85 Å

Authors

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

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	Oct 30, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 20, 2013	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	4nf0.cif.gz	906 KB	Display	PDBx/mmCIF format
PDB format	pdb4nf0.ent.gz	750.5 KB	Display	PDB format
PDBx/mmJSON format	4nf0.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	4nf0_validation.pdf.gz	522.1 KB	Display	wwPDB validaton report
Full document	4nf0_full_validation.pdf.gz	538.1 KB	Display
Data in XML	4nf0_validation.xml.gz	92.9 KB	Display
Data in CIF	4nf0_validation.cif.gz	135.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/nf/4nf0 ftp://data.pdbj.org/pub/pdb/validation_reports/nf/4nf0	HTTPS FTP

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Related structure data

Related structure data	4ln5C 4mcoC 4mevC 4mhfC 4mijC 4mncC 4mniC 4mx6SC 4n15C 4n17C 4n4uC 4n6dC 4n6kC 4n8gC 4n8yC 4n91C 4napC 4ng7C 4nguC 4nhbC 4nn3C 4nq8C 4nx1C 4o7mC 4o8mC 4o94C 4oa4C 4oanC 4ovpC 4ovqC 4ovrC 4ovsC 4ovtC 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	5bq0-d 3phg-1 6fer-11 3apr-d 2z7s-d 2f5x-3 3ma6-2 6fer-1 6fer-9 3up2-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) 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-510182

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#190 - Oct 2015 Two-component Systems similarity (1)

Deposited unit

A: Probable c4-dicarboxylate-binding protein

B: Probable c4-dicarboxylate-binding protein

C: Probable c4-dicarboxylate-binding protein

D: Probable c4-dicarboxylate-binding protein

E: Probable c4-dicarboxylate-binding protein

F: Probable c4-dicarboxylate-binding protein

G: Probable c4-dicarboxylate-binding protein

H: Probable c4-dicarboxylate-binding protein

hetero molecules

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

1

A: Probable c4-dicarboxylate-binding protein

hetero molecules

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

2

B: Probable c4-dicarboxylate-binding protein

hetero molecules

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

3

C: Probable c4-dicarboxylate-binding protein

hetero molecules

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

4

D: Probable c4-dicarboxylate-binding protein

hetero molecules

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

5

E: Probable c4-dicarboxylate-binding protein

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

6

F: Probable c4-dicarboxylate-binding protein

hetero molecules

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

7

G: Probable c4-dicarboxylate-binding protein

hetero molecules

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

8

H: Probable c4-dicarboxylate-binding protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	71.959, 73.910, 122.140
Angle α, β, γ (deg.)	99.010, 91.590, 95.090
Int Tables number	1
Space group name H-M	P1

Details

The authors have indicated that the biological unit is unknown

#1: Protein	Probable c4-dicarboxylate-binding protein Mass: 37874.230 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Strain: PAO1 / Gene: PA4616 / Plasmid: pET / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q9HVH5
#2: Chemical	ChemComp-LMR / (2S)-2-hydroxybutanedioic acid / L-Malate Mass: 134.087 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₄H₆O₅
#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1654 / 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: 2.11 Å³/Da / Density % sol: 41.63 %
Crystal grow	Temperature: 298 K / Method: sitting drop vapor diffusion / pH: 7.5 Details: Protein (10 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT, 10 mM DL-Malate); Reservoir (0.2 M Ammonium Sulfate, 22%(w/v) PEG 4000, 0.1 M Sodium Acetate); Cryoprotection (20% ethylene glycol, 80% 2.0 M ...Details: Protein (10 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT, 10 mM DL-Malate); Reservoir (0.2 M Ammonium Sulfate, 22%(w/v) PEG 4000, 0.1 M Sodium Acetate); Cryoprotection (20% ethylene glycol, 80% 2.0 M reservoir), sitting drop vapor diffusion, temperature 298K

Crystal

Density Matthews: 2.11 Å³/Da / Density % sol: 41.63 %

Crystal grow

Temperature: 298 K / Method: sitting drop vapor diffusion / pH: 7.5
Details: Protein (10 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT, 10 mM DL-Malate); Reservoir (0.2 M Ammonium Sulfate, 22%(w/v) PEG 4000, 0.1 M Sodium Acetate); Cryoprotection (20% ethylene glycol, 80% 2.0 M ...

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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: Aug 12, 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: 1.85→120.525 Å / Num. all: 204171 / Num. obs: 204171 / % possible obs: 96.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 4.1 % / B_iso Wilson estimate: 22.62 Å² / R_merge(I) obs: 0.075 / R_sym value: 0.075 / Net I/σ(I): 5.4
Reflection shell	Resolution: 1.85→1.87 Å / Redundancy: 3.9 % / R_merge(I) obs: 0.73 / Mean I/σ(I) obs: 4.2 / Num. unique all: 38804 / R_sym value: 0.73 / % possible all: 95.3

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Processing

Software

Name	Version	Classification
SCALA	0.1.27	data scaling
PHENIX	1.8.4_1496	refinement
PDB_EXTRACT	3.11	data extraction
MOSFLM		data reduction
AMoRE		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: pdb entry 4MX6

4mx6

Resolution: 1.85→33.563 Å / Occupancy max: 1 / Occupancy min: 0.45 / FOM work R set: 0.8228 / SU ML: 0.21 / σ(F): 0 / σ(I): 0 / Phase error: 25.29 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2391	10206	5.03 %	RANDOM
R_work	0.1947	-	-	-
obs	0.1969	202871	96.08 %	-
all	-	202871	-	-

Solvent computation

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

Displacement parameters

B_iso max: 99 Å² / B_iso mean: 31.6144 Å² / B_iso min: 8.36 Å²

Refinement step

Cycle: LAST / Resolution: 1.85→33.563 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17411	0	93	1654	19158

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	17844
X-RAY DIFFRACTION	f_angle_d	1.041	24116
X-RAY DIFFRACTION	f_chiral_restr	0.043	2700
X-RAY DIFFRACTION	f_plane_restr	0.006	3085
X-RAY DIFFRACTION	f_dihedral_angle_d	13.795	6622

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 (%)
1.85-1.871	0.3264	336	0.2752	6180	6516	93
1.871-1.893	0.3303	351	0.2695	6320	6671	93
1.893-1.9161	0.3184	321	0.2588	6171	6492	94
1.9161-1.9404	0.3025	326	0.2516	6369	6695	94
1.9404-1.9659	0.2999	329	0.2426	6258	6587	95
1.9659-1.9928	0.3034	324	0.2423	6380	6704	95
1.9928-2.0213	0.306	336	0.2268	6300	6636	95
2.0213-2.0515	0.2686	322	0.2195	6460	6782	95
2.0515-2.0835	0.2659	335	0.2175	6274	6609	95
2.0835-2.1177	0.256	364	0.2111	6441	6805	96
2.1177-2.1542	0.2695	347	0.2049	6321	6668	96
2.1542-2.1933	0.2628	335	0.1994	6466	6801	96
2.1933-2.2355	0.2384	323	0.1948	6456	6779	96
2.2355-2.2811	0.2368	347	0.1912	6362	6709	96
2.2811-2.3307	0.2389	349	0.1981	6457	6806	96
2.3307-2.3849	0.2437	356	0.1941	6432	6788	96
2.3849-2.4446	0.2557	322	0.1893	6429	6751	96
2.4446-2.5106	0.2351	336	0.1823	6439	6775	97
2.5106-2.5845	0.2481	357	0.1938	6483	6840	97
2.5845-2.6679	0.2937	330	0.2025	6513	6843	97
2.6679-2.7632	0.2542	352	0.1986	6439	6791	97
2.7632-2.8737	0.2654	355	0.21	6501	6856	97
2.8737-3.0045	0.2412	331	0.2018	6501	6832	97
3.0045-3.1628	0.246	329	0.2024	6571	6900	98
3.1628-3.3607	0.2476	364	0.1942	6498	6862	98
3.3607-3.6199	0.2037	364	0.1813	6540	6904	98
3.6199-3.9837	0.2097	356	0.1709	6554	6910	98
3.9837-4.5589	0.193	347	0.161	6535	6882	98
4.5589-5.7391	0.1935	321	0.1672	6608	6929	98
5.7391-33.5687	0.2209	341	0.1983	6407	6748	96

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	0.7923	0.2025	0.3775	0.5503	0.1205	1.6517	0.0456	-0.069	0.0307	0.1027	0.1174	-0.3001	0.01	0.4245	-0.0759	0.3322	0.0633	-0.0357	0.4528	-0.0073	0.179	8.0977	7.4925	40.9694
2	0.6337	-0.16	-0.1999	0.7361	0.0316	0.6345	-0.0538	-0.2048	0.0373	0.1902	0.042	-0.0378	0.1336	0.1607	-0	0.5257	0.028	0.0175	0.4281	0.0353	0.1543	-0.3931	4.6377	46.0065
3	0.2825	-0.2139	0.3623	0.4844	0.01	0.7185	-0.0473	-0.0818	0.0789	0.0521	-0.0391	0.0625	-0.0398	-0.2089	0.0279	0.2702	0.0176	0.067	0.3016	0.0318	0.1497	-10.6298	15.5406	30.6007
4	0.9275	0.1156	-0.2455	2.1503	0.1489	2.7508	-0.0059	-0.0128	0.2809	-0.0295	-0.0786	-0.1795	-0.3483	0.2018	0.0112	0.4165	-0.0415	0.0723	0.2617	0.0077	0.2672	-3.5232	25.0777	32.1819
5	3.0081	-0.1092	-2.1464	1.0869	0.0857	2.8457	0.0473	-0.0581	0.114	0.1312	-0.0263	0.0784	-0.0998	-0.0556	-0.0583	0.352	-0.0103	0.0312	0.3112	-0.0555	0.1478	-6.2045	17.1299	41.3004
6	0.652	-0.1173	0.2312	0.4898	-0.3077	0.9428	0.0202	0.1352	0.0217	-0.0534	-0.0672	0.0853	-0.0969	-0.0244	0.0399	0.1982	0.0043	0.0282	0.2754	0.0107	0.1178	-9.1109	5.7666	12.6532
7	0.8173	0.1155	0.2097	0.7485	1.0294	1.4846	0.0276	-0.095	-0.0176	0.1281	-0.0559	0.196	-0.072	-0.2844	0.0025	0.2004	-0.0353	0.0588	0.3356	0.0105	0.167	-16.6596	5.2348	22.3707
8	0.6305	0.0663	0.2342	0.6506	0.0051	0.697	-0.0107	-0.0661	-0.2052	0.1877	0.0303	0.1022	0.1412	-0.0874	-0.0058	0.2381	-0.0354	0.0611	0.2433	0.0157	0.1598	-6.6197	-1.7478	23.3318
9	0.2218	0.0507	0.0359	0.3402	0.3216	1.2209	-0.0069	-0.0788	-0.0235	0.2115	0.1003	-0.0857	0.0592	-0.0478	-0.0518	0.2938	-0.0049	0.0231	0.2561	0.0027	0.1275	-2.9337	8.328	30.7989
10	0.6363	-0.0059	-0.0814	0.9009	0.8176	2.6362	0.0542	-0.2061	0.2285	0.1515	-0.0913	-0.2244	-0.1824	0.2359	0.0617	0.2571	-0.0861	-0.0075	0.264	-0.0124	0.2128	7.7263	13.595	32.6756
11	1.0426	-0.0795	-0.4056	0.4114	0.1482	1.0986	0.0322	-0.1432	0.2213	-0.028	0.1119	0.0826	-0.2341	-0.2912	-0.1016	0.2478	0.0607	0.0411	0.3136	0.0098	0.2203	-11.7261	14.7016	14.3113
12	0.8374	0.173	0.3838	3.3286	-0.076	0.5634	0.025	-0.018	-0.3612	0.2222	0.0427	0.0214	0.318	0.0037	0.0293	0.2984	0.0898	-0.0313	0.1878	0.0489	0.2946	10.6662	-33.5154	-12.6546
13	0.5474	-0.4448	0.0537	0.7363	0.4045	0.7036	0.16	0.1425	-0.3589	0.2339	0.101	-0.0038	0.2904	0.438	-0.0032	0.2282	0.1282	-0.0822	0.1971	0.0205	0.4187	14.7326	-32.7029	-15.2128
14	0.465	-0.1889	0.0973	0.8481	-0.1663	0.6247	-0.0008	0.1976	-0.1669	-0.1532	0.083	-0.0732	-0.0359	0.1291	-0.0598	0.1257	0.0465	-0.0196	0.2613	-0.0419	0.1817	11.3931	-19.1838	-28.3449
15	1.4973	-0.424	0.7358	2.0335	0.3028	1.7523	0.0694	0.3275	-0.2207	-0.2163	-0.1045	0.2362	0.1745	-0.1114	0.0405	0.1909	0.0692	-0.1093	0.3163	-0.1289	0.3011	1.897	-24.8277	-32.6939
16	0.7505	-0.0949	0.0872	1.1455	0.2018	0.8606	-0.0063	0.1757	-0.0557	-0.0865	0.1017	-0.0922	0.0007	0.2246	-0.0471	0.117	0.0096	-0.0239	0.1605	-0.0502	0.214	9.3418	-15.0264	-22.3666
17	0.9361	0.2837	-0.2102	1.1308	0.4877	1.0163	-0.0535	-0.0724	0.2888	-0.0061	0.0918	-0.3343	-0.0874	0.3299	-0.0039	0.1092	-0.0067	-0.0223	0.2147	0.0034	0.2459	17.3285	-9.0254	-17.4559
18	0.6186	-0.2606	-0.1173	0.8495	0.1225	0.6287	0.0231	-0.0251	-0.1463	0.0535	0.1337	-0.0039	0.1529	0.3232	-0.0951	0.1244	0.0511	-0.041	0.1596	-0.0264	0.2297	8.8899	-19.9996	-16.9091
19	0.2953	-0.2419	-0.1839	2.2242	1.0784	1.1454	0.0359	0.0462	-0.4803	0.0309	0.0561	0.1228	0.1727	-0.0668	-0.0212	0.1579	-0.0103	-0.0407	0.1865	-0.0622	0.3588	-1.3535	-25.4069	-15.9307
20	1.1739	-0.337	-0.471	0.8383	-0.0043	1.1783	0.04	0.3652	0.1788	-0.2115	-0.0915	-0.0678	-0.0889	0.0869	0.0683	0.2102	-0.0192	0.0023	0.2675	0.0443	0.1781	5.4017	-4.252	-26.4431
21	0.8491	-0.1316	0.2023	0.702	0.3527	1.5192	0.2161	0.2274	-0.2747	-0.4009	0.0435	0.2157	-0.0171	0.1234	-0.1354	0.2551	0.0321	-0.0925	0.1346	0.0221	0.2663	-26.2416	-8.8091	-32.6472
22	0.3265	-0.0499	0.0977	0.4153	-0.0408	0.125	0.2098	0.063	-0.3087	-0.2221	0.1793	0.497	0.0815	-0.1348	0.1532	-0.0319	0.326	-0.3012	-0.2219	0.3305	0.2643	-35.8019	-7.2955	-29.1211
23	0.4087	0.1098	0.0114	0.5206	-0.1026	0.7474	0.1494	-0.1864	-0.3811	-0.1754	0.1803	0.2616	0.445	0.0253	-0.0201	0.1078	-0.082	-0.0964	0.0446	0.1242	0.4333	-28.6426	-20.9074	-16.1614
24	0.787	-0.0295	0.1512	0.7624	-0.0236	0.765	0.0188	-0.1705	-0.0473	0.0651	0.0956	0.2895	-0.0911	-0.0104	-0.0516	0.1033	0.0108	0.0085	0.1262	0.0353	0.2064	-23.3094	-6.096	-8.6075
25	1.6861	0.8618	1.1435	1.1124	0.9182	1.6648	0.102	0.1231	-0.2434	-0.3746	-0.0687	0.3237	0.075	0.0236	-0.1185	0.2173	0.0333	-0.1197	0.1223	-0.0339	0.3184	-18.7384	-13.7418	-26.8581
26	1.1987	0.357	0.0084	0.216	0.2165	0.4407	0.0241	-0.1782	-0.205	0.1004	0.13	0.162	0.1053	-0.0798	-0.1015	0.1604	-0.0123	0.0085	0.1935	0.0897	0.2437	-16.8898	-16.2604	-0.6492
27	0.7223	-0.1434	-0.0333	1.8587	0.3308	1.0697	0.0335	0.0616	0.1699	0.0098	0.0412	0.3659	-0.2708	-0.2187	-0.0722	0.2259	0.031	0.0209	0.1474	0.0063	0.1587	11.2981	36.1825	5.0842
28	0.7533	0.2472	0.21	1.7211	0.7021	1.3442	-0.0707	0.1038	0.2416	-0.0899	-0.0639	0.0569	-0.2527	0.0491	0.1202	0.3157	-0.0136	0.0184	0.1369	0.0319	0.1779	19.5005	38.0577	-0.9092
29	0.5614	-0.1881	0.2901	1.229	-0.1719	0.5895	-0.0501	-0.0071	0.0119	0.0402	0.0776	-0.2659	-0.0289	0.1029	-0.0296	0.1725	-0.0233	-0.0044	0.182	-0.0124	0.1617	27.594	20.7669	9.2648
30	1.2992	0.456	0.6407	2.4437	0.1111	2.4977	-0.029	-0.38	0.1598	0.3921	-0.1692	-0.0677	-0.0675	0.1308	0.0799	0.3052	-0.0151	-0.0732	0.2153	-0.0273	0.1419	24.9969	25.4668	19.7865
31	0.6056	0.0558	0.0764	0.8565	0.1354	0.7648	-0.0566	0.0996	-0.1461	-0.0571	0.0524	-0.1351	0.0742	0.111	0.0097	0.1659	-0.0191	0.0261	0.1588	-0.0276	0.1494	22.5137	13.3777	1.5171
32	0.6924	0.295	0.0108	1.3862	-0.0346	0.4828	-0.0085	0.0696	-0.0088	0.0067	0.0217	0.0191	-0.1415	-0.0278	-0.0136	0.1532	-0.0113	0.0151	0.1163	-0.0045	0.0895	16.9439	21.9406	4.343
33	0.9125	1.2229	0.3953	3.1496	0.7223	0.5353	-0.013	-0.0502	0.1491	0.1741	0.0591	0.1327	-0.3089	0.0457	-0.0401	0.2761	-0.0199	0.0423	0.1748	-0.0325	0.1393	11.1465	29.2728	12.5235
34	1.4221	0.2606	-0.1569	1.0388	-0.2367	0.7957	-0.0291	-0.1273	-0.1498	0.0898	-0.0242	-0.2709	0.1016	0.2227	0.0647	0.2062	0.0038	-0.0105	0.1976	0.0309	0.2438	22.0109	4.5292	11.5635
35	0.6839	0.0034	0.1169	0.4178	-0.1074	0.7292	-0.1303	0.241	-0.3801	-0.2705	0.0852	0.0316	-0.1076	-0.4016	0.0332	0.3429	0.0323	-0.0046	0.8095	-0.2841	0.7029	6.6803	-3.7179	-78.8583
36	0.4305	0.1364	0.058	0.6546	0.2695	0.6087	-0.3837	0.3545	-0.8857	-0.2127	-0.5157	1.0206	-0.0144	-0.5329	-0.2126	0.0982	0.0492	0.1383	0.5169	-0.3885	0.7806	15.9636	0.8221	-69.0163
37	1.8332	-0.6159	0.1753	0.2931	-0.4311	1.9301	-0.2834	-0.3131	-0.51	0.1628	-0.1305	0.0218	0.3446	0.1054	0.1549	0.2608	0.0764	0.1837	0.2935	0.0352	0.4012	27.2052	-2.1968	-58.9746
38	0.8232	-0.0993	0.2627	1.2724	0.07	0.7647	-0.1318	-0.0405	0.2062	-0.2811	0.0902	-0.0929	-0.3811	-0.1104	0.0465	0.3556	0.0035	-0.0177	0.1891	-0.0177	0.1722	56.3907	41.0003	-55.9703
39	1.6057	1.1879	0.3762	3.1416	-0.1409	2.1921	0.0411	-0.406	0.1376	0.3685	-0.14	-0.151	-0.0307	0.1901	0.0467	0.3127	0.0372	-0.0451	0.2622	-0.0532	0.2121	63.8071	34.9887	-40.8432
40	0.7712	0.263	0.0212	1.1479	0.1609	0.7521	-0.0906	0.1164	-0.054	-0.0261	0.1436	-0.1509	-0.0647	0.0734	-0.0073	0.2044	-0.0361	0.0162	0.1804	-0.0195	0.1309	59.5894	25.5721	-53.1267
41	0.9737	0.1001	0.222	1.0894	0.2827	0.8559	-0.0612	0.2823	-0.1254	-0.4476	0.1503	-0.2355	0.0352	0.0233	-0.0487	0.2816	-0.0544	0.0703	0.2342	-0.0364	0.1591	61.2793	20.1418	-62.7556
42	0.5931	-0.0386	0.0353	0.8953	0.1289	0.664	-0.0793	0.1293	0.0222	-0.3021	0.0004	0.0409	-0.0979	-0.061	0.0799	0.2228	-0.0365	0.0211	0.1807	-0.0203	0.1037	54.6942	28.7675	-56.7932
43	0.9945	1.404	0.5029	3.7979	0.9175	0.9486	-0.0772	-0.1413	0.27	0.2173	0.0211	0.1016	-0.2579	-0.019	0.0403	0.308	0.0209	-0.0368	0.2884	-0.0688	0.2359	48.9981	37.9782	-47.171
44	1.5799	0.1711	-0.067	1.1456	-0.3275	0.8846	-0.0289	-0.1594	-0.166	0.0489	-0.0141	-0.2791	0.0326	0.1371	0.0401	0.1703	0.0019	-0.0043	0.2274	-0.0315	0.2367	60.1134	13.4823	-48.2079
45	1.4826	0.4045	0.7883	0.9526	0.4195	2.2982	0.1024	-0.102	-0.0383	0.1913	-0.0223	-0.3825	0.0886	0.2587	-0.0381	0.2335	0.0168	-0.0633	0.1843	0.018	0.2259	47.9624	19.2007	-18.5156
46	0.6698	-0.0977	0.2731	0.583	-0.0246	0.6979	0.0447	-0.2228	0.0425	0.1817	-0.0003	-0.0817	0.048	-0.171	-0.0606	0.2476	0.0007	0.0105	0.1464	0.0253	0.1439	34.5992	21.1236	-20.0347
47	1.7928	-0.4234	-0.6843	2.9372	1.3213	3.828	0.0328	0.0516	0.2783	-0.085	0.0288	-0.0585	-0.3941	0.0853	-0.0501	0.3196	-0.0063	-0.008	0.1286	0.0106	0.2515	35.3995	35.5846	-28.5423
48	0.7758	-0.1501	0.0492	0.6901	0.1117	0.8143	0.0493	-0.011	-0.0499	0.0664	-0.0245	0.0364	-0.0668	-0.1038	-0.0016	0.1364	-0.0068	0.0163	0.0881	0.0353	0.1305	30.6735	16.2181	-32.5997
49	0.5612	0.2992	0.5205	1.6379	1.7629	3.3541	-0.0121	0.0327	0.185	0.147	0.0511	-0.2861	-0.2149	0.2803	0.0447	0.2012	-0.0531	-0.027	0.1855	0.0144	0.2487	47.0619	24.2499	-27.5516
50	0.8621	0.0391	-0.0196	0.3817	-0.467	1.2092	0.0352	0.1673	0.1601	-0.1836	-0.0255	0.2595	-0.3103	-0.1263	-0.0319	0.2417	0.0385	-0.0326	0.1803	0.0285	0.2691	27.4559	22.2099	-46.2922
51	0.4061	-0.1735	0.1977	0.923	-0.2988	0.9148	0.2047	0.1042	-0.177	0.0742	0.3275	0.0423	0.5216	0.7027	-0.0039	0.3737	0.1669	-0.1791	0.549	-0.2058	0.2447	45.7866	-16.7534	-81.8043
52	0.5348	0.1678	0.3539	0.4027	0.0546	1.2	0.218	0.0865	0.0225	-0.2196	0.2425	-0.3232	-0.1453	1.2004	-0.0765	0.1833	-0.1556	0.0351	0.6724	-0.2645	0.2926	49.9806	-2.1022	-78.2116
53	0.7282	-0.1995	0.097	0.8151	0.2269	1.0673	0.1094	0.1758	-0.0787	-0.2776	0.1895	0.1394	0.0894	0.5805	-0.1805	0.2712	0.0113	-0.0332	0.3324	-0.1162	0.1958	40.8539	-7.7021	-77.8098

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 28 through 57 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 58 through 89 )	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 90 through 115 )	A
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 116 through 133 )	A
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 134 through 147 )	A
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 148 through 165 )	A
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 166 through 193 )	A
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 194 through 219 )	A
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 220 through 251 )	A
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 252 through 287 )	A
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 288 through 318 )	A
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 28 through 41 )	B
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 42 through 89 )	B
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 90 through 115 )	B
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 116 through 133 )	B
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 134 through 165 )	B
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 166 through 212 )	B
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 213 through 255 )	B
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 256 through 287 )	B
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 288 through 318 )	B
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 28 through 57 )	C
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 58 through 89 )	C
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 90 through 147 )	C
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 148 through 251 )	C
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 252 through 287 )	C
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 288 through 318 )	C
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 28 through 57 )	D
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 58 through 89 )	D
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 90 through 115 )	D
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 116 through 133 )	D
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 134 through 212 )	D
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 213 through 251 )	D
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 252 through 287 )	D
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 288 through 316 )	D
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 31 through 140 )	E
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 141 through 287 )	E
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 288 through 306 )	E
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 28 through 115 )	F
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 116 through 133 )	F
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 134 through 165 )	F
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 166 through 203 )	F
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 204 through 251 )	F
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 252 through 287 )	F
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 288 through 315 )	F
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 28 through 57 )	G
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 58 through 115 )	G
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 116 through 133 )	G
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 134 through 251 )	G
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 252 through 287 )	G
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 288 through 314 )	G
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 33 through 133 )	H
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 134 through 212 )	H
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 213 through 316 )	H

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