PDB-6g2s: Crystal structure of FimH in complex with a pentaflourinated biph...

ID or keywords:

Entry

Database: PDB / ID: 6g2s

Title

Crystal structure of FimH in complex with a pentaflourinated biphenyl alpha D-mannoside

Components

Type 1 fimbrin D-mannose specific adhesin

Keywords

CELL ADHESION / TYPE I PILUS / CATCH-BOND /

LECTIN / UPEC /

INFECTION /

MANNOSE

Function / homology

Function and homology information

pilus tip / mechanosensory behavior / cell adhesion involved in single-species biofilm formation /

pilus / cell-substrate adhesion /

mannose binding / host cell membrane /

cell adhesion
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.2 Å

Authors

Jakob, R.P. / Schoenemann, W. / Cramer, J. / Muehlethaler, T. / Daetwyler, P. / Zihlmann, P. / Fiege, B. / Sager, C.P. / Smiesko, M. / Rabbani, S. ...

Citation

Journal: Chemmedchem / Year: 2019
Title: Improvement of Aglycone pi-Stacking Yields Nanomolar to Sub-nanomolar FimH Antagonists.
Authors: Schonemann, W. / Cramer, J. / Muhlethaler, T. / Fiege, B. / Silbermann, M. / Rabbani, S. / Datwyler, P. / Zihlmann, P. / Jakob, R.P. / Sager, C.P. / Smiesko, M. / Schwardt, O. / Maier, T. / Ernst, B.

History

Deposition	Mar 23, 2018	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 20, 2019	Provider: repository / Type: Initial release
Revision 1.1	Apr 17, 2019	Group: Data collection / Database references / Category: citation / citation_author / pdbx_database_proc Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.2	Jan 17, 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	6g2s.cif.gz	778.3 KB	Display	PDBx/mmCIF format
PDB format	pdb6g2s.ent.gz	664.9 KB	Display	PDB format
PDBx/mmJSON format	6g2s.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/g2/6g2s ftp://data.pdbj.org/pub/pdb/validation_reports/g2/6g2s	HTTPS FTP

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Related structure data

Related structure data	6g2rC 4x50S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5cgb-2 4x50-1 6g2r-2 4xo8-1 5l4w-1 6gty-2 5fwr-3 6gtx-1 5l4y-2 6gtx-3 5fwr-8 1tr7-2 4x5q-d 4att-d 6gtw-4 5l4x-2 5fwr-5 7ayn-4 5mts-2 5aap-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) 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

6g2rC

4x50S

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Type 1 fimbrin D-mannose specific adhesin

B: Type 1 fimbrin D-mannose specific adhesin

C: Type 1 fimbrin D-mannose specific adhesin

D: Type 1 fimbrin D-mannose specific adhesin

E: Type 1 fimbrin D-mannose specific adhesin

F: Type 1 fimbrin D-mannose specific adhesin

G: Type 1 fimbrin D-mannose specific adhesin

H: Type 1 fimbrin D-mannose specific adhesin

I: Type 1 fimbrin D-mannose specific adhesin

hetero molecules

157 kDa, 9 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Type 1 fimbrin D-mannose specific adhesin

hetero molecules

defined by author
Evidence: gel filtration
17.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Type 1 fimbrin D-mannose specific adhesin

hetero molecules

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

3

C: Type 1 fimbrin D-mannose specific adhesin

hetero molecules

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

4

D: Type 1 fimbrin D-mannose specific adhesin

hetero molecules

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

5

E: Type 1 fimbrin D-mannose specific adhesin

hetero molecules

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

6

F: Type 1 fimbrin D-mannose specific adhesin

hetero molecules

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

7

G: Type 1 fimbrin D-mannose specific adhesin

hetero molecules

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

8

H: Type 1 fimbrin D-mannose specific adhesin

hetero molecules

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

9

I: Type 1 fimbrin D-mannose specific adhesin

hetero molecules

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

Unit cell

Length a, b, c (Å)	86.010, 86.010, 203.140
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	145
Space group name H-M	P3₂

#1: Protein	Type 1 fimbrin D-mannose specific adhesin / Protein FimH Mass: 16916.828 Da / Num. of mol.: 9 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (strain K12) (bacteria) Strain: K12 / Gene: fimH, b4320, JW4283 / Plasmid: pTRC99a / Production host: Escherichia coli (E. coli) / Strain (production host): HM125 / References: UniProt: P08191
#2: Chemical	ChemComp-EJN / (2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol Mass: 422.300 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₁₈H₁₅F₅O₆
#3: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: SO₄
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 514 / 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: 2.85 Å³/Da / Density % sol: 56.83 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 0.1 M BisTrisPropane, propionic acid, cacodylate (PCPT buffer) pH 8.0, 0.1 M (NH4)2SO4 and 25 % PEG1500

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1.87287 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Sep 28, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.87287 Å / Relative weight: 1
Reflection	Resolution: 2.2→43.005 Å / Num. obs: 85263 / % possible obs: 99.6 % / Redundancy: 6.3 % / CC_1/2: 0.997 / R_rim(I) all: 0.12 / Net I/σ(I): 14.1
Reflection shell	Resolution: 2.2→2.3 Å / Redundancy: 5.4 % / Mean I/σ(I) obs: 1.5 / Num. unique obs: 10512 / CC_1/2: 0.434 / R_rim(I) all: 1.149 / % possible all: 98.7

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Processing

Software

Name	Version	Classification
PHENIX	(1.12rc1_2801: ???)	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4X50

4x50

Resolution: 2.2→43.005 Å / SU ML: 0.25 / Cross valid method: FREE R-VALUE / σ(F): 1.65 / Phase error: 21.27 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2222	2641	3.1 %
R_work	0.1972	-	-
obs	0.1979	85263	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: 2.2→43.005 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10764	0	306	515	11585

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	11358
X-RAY DIFFRACTION	f_angle_d	0.712	15660
X-RAY DIFFRACTION	f_dihedral_angle_d	10.772	6624
X-RAY DIFFRACTION	f_chiral_restr	0.053	1818
X-RAY DIFFRACTION	f_plane_restr	0.004	2151

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.2-2.24	0.2711	154	0.2769	4248	X-RAY DIFFRACTION	100
2.24-2.2831	0.2894	134	0.247	4405	X-RAY DIFFRACTION	100
2.2831-2.3297	0.2947	120	0.2322	4412	X-RAY DIFFRACTION	100
2.3297-2.3804	0.2397	138	0.2225	4318	X-RAY DIFFRACTION	100
2.3804-2.4358	0.215	119	0.2002	4352	X-RAY DIFFRACTION	100
2.4358-2.4967	0.2476	142	0.2055	4319	X-RAY DIFFRACTION	100
2.4967-2.5642	0.2299	148	0.2031	4385	X-RAY DIFFRACTION	100
2.5642-2.6396	0.2291	147	0.2054	4310	X-RAY DIFFRACTION	100
2.6396-2.7248	0.2408	162	0.2044	4335	X-RAY DIFFRACTION	100
2.7248-2.8222	0.2113	146	0.2102	4336	X-RAY DIFFRACTION	100
2.8222-2.9351	0.2265	119	0.2039	4394	X-RAY DIFFRACTION	100
2.9351-3.0687	0.2403	138	0.2001	4386	X-RAY DIFFRACTION	100
3.0687-3.2304	0.2138	143	0.1898	4311	X-RAY DIFFRACTION	100
3.2304-3.4327	0.2189	134	0.1963	4375	X-RAY DIFFRACTION	100
3.4327-3.6976	0.2042	153	0.1885	4305	X-RAY DIFFRACTION	100
3.6976-4.0695	0.1971	139	0.182	4392	X-RAY DIFFRACTION	100
4.0695-4.6577	0.1981	134	0.1711	4314	X-RAY DIFFRACTION	100
4.6577-5.8659	0.2067	133	0.1696	4377	X-RAY DIFFRACTION	100
5.8659-43.0132	0.2502	138	0.2253	4349	X-RAY DIFFRACTION	100

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	0.0456	0.1044	0.0211	0.191	0.1432	0.1734	0.1064	-0.16	0.1048	-0.0898	-0.0907	0.086	0.0418	0.216	-0.0001	0.2072	0.0108	-0.0065	0.1928	0.026	0.1899	45.7065	-20.4814	7.7863
2	1.024	0.1453	0.0407	0.1804	-0.1133	0.8823	-0.0932	-0.0109	0.0297	-0.0807	0.0983	0.0312	0.0205	-0.0375	0.0001	0.2155	-0.0098	-0.0024	0.2057	0.0058	0.2036	39.362	-16.1211	2.2279
3	0.547	0.274	0.4065	0.311	0.3123	0.2635	-0.0966	0.0326	0.0173	-0.1288	0.0402	0.0328	-0.0001	0.1112	-0.0002	0.2342	-0.0043	0.0111	0.2019	0.0103	0.2362	44.9853	-18.6551	0.0075
4	0.6192	0.5212	-0.0539	0.3029	-0.0497	0.1384	0.1308	0.0627	-0.0164	-0.1345	-0.1056	-0.156	-0.1196	-0.1136	0	0.2124	0.0267	-0.0236	0.2028	0.0224	0.2126	1.7571	4.5542	-14.5151
5	0.6678	0.1746	0.0544	0.7681	0.0238	0.6218	0.0737	-0.0171	-0.0166	0.0769	-0.0706	-0.0676	-0.0368	0.0022	-0	0.2262	-0.0091	-0.0068	0.1818	0.005	0.1945	7.1133	2.3996	-8.1922
6	0.0289	0.0769	0.1309	-0.009	0.0033	0.1383	-0.0985	0.0301	-0.0676	-0.0116	-0.0237	0.0003	0.1312	-0.1964	-0.0256	0.2446	-0.0376	-0.0084	0.2033	0.0198	0.2417	-15.9916	-0.5855	19.99
7	-0.0351	0.0077	-0.0419	-0.1576	0.1518	0.0778	-0.0401	0.0804	-0.0914	-0.0279	0.1426	-0.0431	-0.1095	0.1235	-0	0.275	-0.0541	0.014	0.2687	-0.01	0.238	-14.8629	-5.9648	9.1948
8	0.1099	-0.0705	-0.0087	0.019	0.0157	0.0213	-0.2201	0.0495	0.0182	-0.2474	0.0086	0.152	-0.3331	0.1719	-0.0168	0.2671	-0.0245	-0.0032	0.2057	-0.0041	0.1947	-10.0154	5.6793	9.1595
9	0.3267	-0.2256	-0.2765	0.3283	-0.0686	0.5115	-0.0986	0.0853	-0.0743	-0.011	0.1971	-0.0941	0.0445	0.2577	0.0002	0.2093	-0.0335	0.0137	0.207	-0.018	0.215	-6.6867	0.6157	12.2116
10	0.0585	0.084	-0.0783	0.092	-0.0632	0.0486	0.0807	-0.1466	0.3585	0.2646	0.1031	0.1189	-0.0271	0.2696	0.0002	0.315	-0.043	0.0176	0.3067	-0.0819	0.3569	-0.7858	4.1367	26.3394
11	0.5784	0.337	-0.1331	0.5708	0.202	0.2852	-0.0875	0.0415	-0.0396	-0.0336	0.0935	0.0965	-0.1129	0.0394	0.0213	0.1506	-0.0097	-0.0011	0.1366	0.018	0.1619	-13.7767	4.6634	16.7575
12	-0.0346	-0.0267	-0.306	0.2253	0.0132	0.4345	-0.0373	0.0048	-0.0753	0.2145	0.0811	0.0388	-0.0088	-0.0372	0	0.2232	-0.0078	0.0169	0.1818	-0.0068	0.1917	4.8229	36.0933	-26.0613
13	-0.0056	-0.0043	-0.0179	0.0178	-0.0194	0.0152	-0.2278	-0.719	-0.4826	0.5126	0.045	0.3904	0.3583	-0.14	-0.0001	0.4052	-0.0351	0.0767	0.3288	0.0668	0.3023	1.5389	28.6698	-2.5785
14	0.0218	-0.0052	-0.0891	0.0039	-0.0331	0.041	-0.0056	-0.1718	-0.0472	0.1715	-0.1044	-0.3436	0.1073	0.1895	-0.0001	0.3664	-0.0387	0.0436	0.2236	-0.0066	0.2362	9.1213	43.6302	-16.1628
15	0.3667	-0.2377	0.2106	0.6901	0.1952	0.4312	0.0423	0.0037	-0.0702	0.313	0.0466	0.1357	-0.1235	-0.1683	0.0001	0.2966	0.0068	0.0556	0.1549	0.0169	0.2175	2.9626	44.2729	-19.1013
16	0.0523	0.0575	0.0014	0.078	0.0969	0.0752	-0.0569	-0.1974	0.071	0.042	0.1879	-0.0186	-0.0805	-0.4374	0.0002	0.3075	0.0001	0.0194	0.2486	0.0046	0.2724	3.3285	50.9219	-33.3074
17	0.0723	0.252	-0.1655	0.412	-0.1269	0.315	-0.0013	0.0139	-0.0083	0.1532	-0.0698	-0.0271	-0.1132	0.082	-0.0212	0.2181	0.0119	-0.02	0.1529	-0.0146	0.134	10.0689	40.0664	-23.4378
18	0.3661	-0.0393	-0.3478	0.2359	0.1569	0.3361	-0.2138	-0.1298	0.1509	-0.081	0.0666	0.2252	-0.018	-0.2037	-0.1492	0.2166	-0.0801	-0.0099	0.1846	0.0457	0.2737	-27.9272	20.081	15.5416
19	0.4289	-0.2182	-0.0556	0.6534	-0.4779	0.3849	-0.042	0.0176	-0.0252	-0.1677	0.1043	0.056	-0.0787	-0.0091	0	0.1517	-0.0288	-0.0104	0.1843	0.0191	0.1678	-19.3004	25.7612	11.5295
20	0.5408	-0.3544	0.154	0.229	-0.0319	0.2363	-0.2412	-0.1105	-0.2542	-0.2201	0.5227	0.6945	0.2804	-0.3477	0.1671	0.3615	-0.2009	-0.1554	0.2742	0.1214	0.4673	-33.2403	16.5661	1.3157
21	0.2766	-0.371	-0.1471	0.8671	-0.089	0.4504	0.0957	-0.1103	-0.0188	0.0172	0.0674	0.0967	0.0646	-0.0468	0.0522	0.1952	-0.0273	0.0074	0.1984	0.0519	0.2022	-20.3644	18.9017	13.3735
22	0.429	-0.0798	-0.4719	0.334	0.2066	0.4249	0.0601	0.0807	-0.1906	-0.0164	-0.1641	-0.2877	0.076	0.2154	-0.0003	0.2754	-0.0196	-0.079	0.1863	-0.0022	0.2811	30.3844	35.4867	-21.6922
23	0.2395	0.3276	0.2244	0.2839	-0.7502	0.1583	0.1503	0.0176	-0.0473	0.0745	-0.1136	0.0238	-0.0854	0.0314	0.0129	0.2753	-0.0224	-0.0182	0.1562	0	0.1784	31.1872	45.0834	-17.1917
24	0.8901	0.4223	-0.247	0.2532	0.2388	0.6211	0.0443	-0.0482	-0.1362	0.1794	0.0015	-0.1338	-0.0365	-0.0575	0	0.2205	-0.0329	-0.0301	0.1516	0.0021	0.2019	25.8683	37.9048	-16.9333
25	0.3	-0.0539	0.3846	0.5363	-0.1385	0.3268	-0.205	-0.048	-0.2139	-0.055	0.0613	-0.1783	0.2309	0.0853	0	0.3631	-0.0285	-0.0227	0.2968	0.0212	0.4243	7.5897	-29.442	8.3627
26	0.2335	-0.1883	-0.1578	0.1154	0.0384	0.2753	0.2952	-0.1645	0.2131	0.4436	-0.1233	0.4965	0.1673	0.0092	-0.0001	0.3504	-0.0584	-0.0688	0.311	0.0632	0.3786	-8.158	-31.1364	8.3512
27	0.0947	0.019	-0.1183	0.1597	-0.0354	0.0106	-0.0556	-0.0783	0.1274	-0.2551	-0.0189	0.0885	0.06	-0.0144	0	0.3914	-0.014	-0.0631	0.3354	0.018	0.3868	1.1023	-25.3822	0.974
28	0.034	0.0149	-0.0195	-0.0009	-0.0203	0.0123	-0.1243	-0.0789	0.113	0.2486	0.0778	-0.1102	0.1478	-0.0847	0.0001	0.3044	-0.0075	-0.0593	0.2892	0.0473	0.3765	19.0849	-14.3381	3.9855
29	0.2871	-0.1796	0.423	0.3336	-0.2755	0.3054	-0.0193	-0.0301	0.1072	-0.092	0.1432	0.191	-0.0184	-0.151	0.0028	0.3081	-0.0313	-0.0313	0.2988	0.0434	0.3538	1.0742	-24.7435	9.8349
30	0.3856	0.249	-0.3292	0.0739	-0.1222	0.2301	0.0805	0.018	-0.1522	-0.0622	-0.059	0.055	0.0535	-0.0057	-0	0.3164	-0.016	0.0233	0.3219	-0.0201	0.2998	6.847	22.5234	-34.593
31	0.0186	-0.0081	0.0001	0.0017	0.0035	-0.0028	0.0582	0.0874	-0.0142	-0.4111	-0.2864	-0.0478	0.1875	-0.2628	0	0.3649	-0.1244	-0.0368	0.4213	-0.0337	0.3983	-15.1239	17.252	-45.0121
32	0.0019	-0.0193	-0.0461	0.0296	0.0995	0.0928	-0.2875	0.1222	-0.0538	-0.108	0.2299	-0.235	0.2537	0.1315	0	0.3271	-0.0639	-0.0071	0.3373	-0.0351	0.3789	6.3512	15.4889	-46.2629
33	0.0374	-0.0333	0.0121	0.0822	0.0959	0.1764	0.1557	0.0676	0.0172	0.344	0.0782	-0.2513	-0.2938	0.0286	-0.0002	0.2659	0.0661	-0.0175	0.3241	-0.017	0.4051	18.0415	14.6378	-37.4816
34	0.0641	-0.0649	0.0023	0.0227	-0.0259	-0.0036	0.0805	-0.2411	-0.2555	-0.0607	-0.1258	-0.1549	0.2571	0.0802	-0	0.3949	-0.0007	0.0483	0.3732	-0.0207	0.365	6.3619	9.3466	-43.384
35	0.0138	0.0363	0.04	0.0762	0.0891	0.076	-0.0387	0.0917	0.1546	-0.0316	-0.0089	0.248	-0.0351	-0.3897	0	0.3998	-0.0257	0.0453	0.4971	-0.0468	0.4415	-6.4045	17.4839	-37.0295
36	0.0291	0.0743	-0.0155	0.0893	-0.0943	0.0864	-0.0377	0.0889	-0.2484	-0.023	0.0768	-0.2625	0.1078	-0.0498	0	0.3386	-0.0144	0.0384	0.2251	0.002	0.3676	21.6487	18.5908	-32.8513
37	0.0135	-0.0175	0.0344	0.0444	-0.0216	-0.0183	0.2356	-0.3538	-0.1642	0.029	-0.2011	0.3107	0.3632	-0.0598	-0.0001	0.3196	-0.0028	-0.0038	0.4193	-0.044	0.3426	5.2608	19.1002	-45.89
38	0.6103	0.1835	-0.55	0.5182	-0.3656	0.4451	-0.1893	0.3652	0.247	0.0636	-0.0415	0.0401	0.1494	0.2582	-0.012	0.2914	0.0112	0.012	0.3262	-0.0485	0.2953	7.754	21.9858	-41.2446
39	0.115	-0.1793	-0.0958	0.0701	0.0481	0.1382	-0.0753	-0.2971	0.1265	0.0714	0.149	-0.0271	0.0064	-0.2446	-0.0001	0.3559	-0.0605	-0.0007	0.4041	0.0588	0.4119	-38.4162	17.7409	24.877
40	0.1311	-0.0179	-0.155	0.0103	0.0131	0.1346	-0.3412	-0.3347	0.1236	-0.0809	0.3906	-0.1812	0.3517	-0.3769	0.0001	0.4001	-0.0173	-0.0316	0.4527	0.0761	0.469	-38.2574	20.5007	30.4073
41	0.0681	-0.0794	-0.0476	0.0265	0.0202	0.0462	-0.1686	0.2819	-0.0624	0.2555	0.0401	0.5053	-0.1543	-0.2808	-0.0001	0.4642	-0.0122	0.05	0.4902	0.0328	0.6588	-52.4924	25.1949	29.0359
42	0.0537	0.0328	-0.0315	0.016	-0.0183	-0.0048	0.0869	-0.4186	-0.2155	0.0844	-0.1178	0.0231	-0.2859	-0.1335	0	0.548	-0.0001	0.0369	0.4333	0.0877	0.6298	-40.3326	7.1616	34.53
43	0.0793	-0.0225	0.1685	0.034	0.0142	0.1798	-0.0801	-0.4643	-0.1231	0.0948	0.3224	0.292	-0.1841	0.1322	0.0001	0.5361	0.1205	0.098	0.4903	0.1251	0.5483	-49.9799	17.0095	37.1007
44	0.2726	0.084	0.0264	0.0281	0.1173	0.2767	-0.0751	0.1258	-0.1241	0.3228	-0.0192	0.0879	0.0047	-0.1498	-0.0001	0.4325	0.0136	0.0139	0.4171	0.0526	0.5412	-38.1589	14.464	31.3306
45	0.0413	-0.0079	-0.1279	0.0476	0.0336	0.3221	-0.3876	-0.2597	0.0851	0.4678	0.2942	-0.0285	0.11	-0.1475	-0	0.3517	0.012	0.0551	0.446	0.0159	0.5281	-46.1356	16.4114	26.1392

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 32 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 33 through 124 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 125 through 158 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 1 through 32 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 33 through 158 )
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 1 through 32 )
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 33 through 53 )
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 54 through 64 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 65 through 104 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 105 through 116 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 117 through 158 )
12	X-RAY DIFFRACTION	12	chain 'D' and (resid 1 through 45 )
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 46 through 53 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 54 through 64 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 65 through 104 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 105 through 116 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 117 through 158 )
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 1 through 32 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 33 through 104 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 105 through 124 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 125 through 158 )
22	X-RAY DIFFRACTION	22	chain 'F' and (resid 1 through 32 )
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 33 through 111 )
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 112 through 158 )
25	X-RAY DIFFRACTION	25	chain 'G' and (resid 1 through 45 )
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 46 through 64 )
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 65 through 111 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 112 through 124 )
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 125 through 158 )
30	X-RAY DIFFRACTION	30	chain 'H' and (resid 1 through 45 )
31	X-RAY DIFFRACTION	31	chain 'H' and (resid 46 through 53 )
32	X-RAY DIFFRACTION	32	chain 'H' and (resid 54 through 64 )
33	X-RAY DIFFRACTION	33	chain 'H' and (resid 65 through 77 )
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 78 through 95 )
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 96 through 104 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 105 through 124 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 125 through 135 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 136 through 158 )
39	X-RAY DIFFRACTION	39	chain 'I' and (resid 1 through 32 )
40	X-RAY DIFFRACTION	40	chain 'I' and (resid 33 through 45 )
41	X-RAY DIFFRACTION	41	chain 'I' and (resid 46 through 64 )
42	X-RAY DIFFRACTION	42	chain 'I' and (resid 65 through 77 )
43	X-RAY DIFFRACTION	43	chain 'I' and (resid 78 through 95 )
44	X-RAY DIFFRACTION	44	chain 'I' and (resid 96 through 124 )
45	X-RAY DIFFRACTION	45	chain 'I' and (resid 125 through 158 )

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