PDB-6s09: C-terminally extended and N-terminally truncated variant of FimA ...

ID or keywords:

Entry

Database: PDB / ID: 6s09

Title

C-terminally extended and N-terminally truncated variant of FimA E. coli at 1.5 Angstrom resolution

Components

FimA

Keywords

STRUCTURAL PROTEIN / FimA /

pilus /

monomer / subunit / pili / synthetic / construct / main structural subunit /

high resolution /

C terminus /

reversed / Oligo Glycine / Linker

Function / homology

Function and homology information

cell adhesion involved in single-species biofilm formation /

pilus /

cell adhesion / identical protein binding
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.502 Å

Authors

Zyla, D. / Echeverria, B. / Glockshuber, R.

Funding support

Switzerland, 2items

Citation

Journal: J.Biol.Chem. / Year: 2020
Title: Donor strand sequence, rather than donor strand orientation, determines the stability and non-equilibrium folding of the type 1 pilus subunit FimA.
Authors: Zyla, D. / Echeverria, B. / Glockshuber, R.

History

Deposition	Jun 14, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 15, 2020	Provider: repository / Type: Initial release
Revision 1.1	Aug 12, 2020	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.name
Revision 1.2	Sep 9, 2020	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.3	Jan 24, 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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PDBx/mmCIF format	6s09.cif.gz	690.4 KB	Display	PDBx/mmCIF format
PDB format	pdb6s09.ent.gz	578.1 KB	Display	PDB format
PDBx/mmJSON format	6s09.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/s0/6s09 ftp://data.pdbj.org/pub/pdb/validation_reports/s0/6s09	HTTPS FTP

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Related structure data

Related structure data	6r74C 6r7eC 2jtyS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3f6j-d 2bsc-d 3f64-d 6fpa-1 1wn0-4 4hqd-1 1zpl-2 6hcz-d 3r2l-d 3r2k-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

Related structure data

6r74C

6r7eC

2jtyS

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	#4 - Apr 2000 Collagen similarity (1) #116 - Aug 2009 Sulfotransferases similarity (1)

Deposited unit

F: FimA

A: FimA

B: FimA

C: FimA

D: FimA

E: FimA

G: FimA

H: FimA

hetero molecules

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

1

F: FimA

hetero molecules

defined by author
Evidence: gel filtration, Single peak corresponding to the monomer mass / no oligomerisation also investigated by NS TEM
16.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

A: FimA

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

3

B: FimA

hetero molecules

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

4

C: FimA

hetero molecules

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

5

D: FimA

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

6

E: FimA

hetero molecules

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

7

G: FimA

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

8

H: FimA

hetero molecules

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

Unit cell

Length a, b, c (Å)	92.310, 105.230, 106.990
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	FimA Mass: 16248.625 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: fimA / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: M4YRT1, UniProt: P04128*PLUS
#2: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#4: Chemical	ChemComp-ACY / ACETIC ACID / Acetic acid Mass: 60.052 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₄O₂
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1962 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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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 Å³/Da / Density % sol: 38.46 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 4.5 Details: 28% PEG 8k, 0.1 M Di-Sodium Acetate pH 4.5 and 0.2 M Lithium Sulfate.

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

SLS

/ Beamline: X10SA / Wavelength: 1 Å

Detector

Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Jun 16, 2018

Radiation

Monochromator: SI(111) MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection

Resolution: 1.5→47.687 Å / Num. obs: 165865 / % possible obs: 100 % / Redundancy: 16.617 % / B_iso Wilson estimate: 22.434 Å² / CC_1/2: 0.992 / R_merge(I) obs: 0.367 / R_rim(I) all: 0.376 / Χ²: 0.817 / Net I/σ(I): 5.87 / Num. measured all: 2756146 / Scaling rejects: 1374

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
1.5-1.54	7.571	2.194	0.87	91795	12141	12125	0.276	2.353	99.9
1.54-1.58	8.158	1.841	1.09	96591	11851	11840	0.401	1.964	99.9
1.58-1.63	8.174	1.571	1.3	94456	11562	11556	0.486	1.675	99.9
1.63-1.68	8.132	1.292	1.58	91217	11219	11217	0.585	1.378	100
1.68-1.73	10.926	1.147	2.05	118293	10830	10827	0.669	1.203	100
1.73-1.8	12.472	0.899	2.82	131379	10534	10534	0.801	0.937	100
1.8-1.86	11.679	0.758	3.27	118673	10161	10161	0.848	0.792	100
1.86-1.94	12.898	0.586	4.49	126309	9793	9793	0.908	0.61	100
1.94-2.03	15.45	0.648	5.43	145552	9421	9421	0.932	0.668	100
2.03-2.12	24.69	0.862	6.34	221663	8978	8978	0.934	0.88	100
2.12-2.24	26.333	0.777	7.05	225703	8571	8571	0.95	0.792	100
2.24-2.37	26.675	0.68	7.84	216256	8107	8107	0.956	0.693	100
2.37-2.54	26.393	0.586	8.77	201668	7641	7641	0.967	0.597	100
2.54-2.74	25.461	0.482	9.78	181894	7144	7144	0.975	0.492	100
2.74-3	25.288	0.39	11.42	166094	6568	6568	0.983	0.398	100
3-3.36	23.598	0.292	13.17	140854	5969	5969	0.989	0.298	100
3.36-3.88	24.995	0.242	15.45	132650	5307	5307	0.992	0.247	100
3.88-4.75	24.498	0.201	17.22	110582	4514	4514	0.993	0.205	100
4.75-6.72	26.892	0.177	18.94	95438	3549	3549	0.994	0.181	100
6.72-47.687	24.023	0.165	19.36	49079	2050	2043	0.986	0.169	99.7

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
XDS		data reduction
XSCALE		data scaling
PHASER		phasing
PHENIX	1.15-rc3	refinement
PDB_EXTRACT	3.25	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2JTY

2jty

Resolution: 1.502→47.687 Å / SU ML: 0.19 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 21.36

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2058	3318	2 %	Random selection
R_work	0.1688	-	-	-
obs	0.1696	165836	99.96 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso max: 110.68 Å² / B_iso mean: 21.3096 Å² / B_iso min: 7.79 Å²

Refinement step

Cycle: final / Resolution: 1.502→47.687 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8991	0	33	1962	10986
B_iso mean	-	-	57.08	31.11	-
Num. residues	-	-	-	-	1300

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 24 / % reflection obs: 100 %

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all
1.502-1.5235	0.3361	137	0.3186	6697	6834
1.5235-1.5462	0.3165	137	0.3006	6689	6826
1.5462-1.5704	0.3386	137	0.2871	6702	6839
1.5704-1.5961	0.3194	136	0.2784	6697	6833
1.5961-1.6236	0.3325	137	0.2763	6690	6827
1.6236-1.6532	0.3031	137	0.2669	6730	6867
1.6532-1.685	0.2807	137	0.2548	6719	6856
1.685-1.7194	0.3058	137	0.2477	6672	6809
1.7194-1.7567	0.2946	137	0.2382	6748	6885
1.7567-1.7976	0.2517	138	0.2104	6749	6887
1.7976-1.8426	0.2405	138	0.1995	6747	6885
1.8426-1.8924	0.2132	137	0.1812	6725	6862
1.8924-1.9481	0.2112	137	0.1679	6740	6877
1.9481-2.0109	0.2167	138	0.168	6743	6881
2.0109-2.0828	0.1933	138	0.152	6748	6886
2.0828-2.1662	0.2137	138	0.1521	6769	6907
2.1662-2.2648	0.1796	138	0.1465	6771	6909
2.2648-2.3842	0.1818	139	0.1483	6789	6928
2.3842-2.5336	0.2004	138	0.1474	6795	6933
2.5336-2.7292	0.1994	139	0.152	6808	6947
2.7292-3.0038	0.1991	140	0.1476	6833	6973
3.0038-3.4383	0.1662	140	0.135	6866	7006
3.4383-4.3315	0.1575	141	0.1285	6921	7062
4.3315-47.7108	0.1635	147	0.1513	7170	7317

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	2.8575	-0.0284	-0.0798	3.8445	-4.371	5.7769	-0.1056	-0.1391	-0.3278	-0.0391	-0.0952	-0.6892	0.3179	0.0277	0.2095	0.1172	-0.0047	-0.0044	0.104	0.0119	0.126	21.024	-5.8192	-26.8595
2	2.9701	-1.5271	-0.1195	6.0867	-1.7655	6.4176	-0.2318	-1.7602	-0.5897	-0.2939	-0.365	-1.3657	0.1689	0.1357	0.5877	0.3448	0.0238	0.0187	0.7747	0.1923	0.6823	24.747	-13.5874	-28.5808
3	2.5999	-1.6635	-0.5625	5.7875	0.5609	1.3859	0.1124	0.0534	0.1225	-0.1945	-0.1103	0.158	-0.1421	-0.0641	0.0207	0.1328	-0.0126	-0.0074	0.1511	-0.0043	0.1262	11.7928	12.3873	-32.1233
4	1.0737	-1.3565	1.4558	4.1369	-5.1295	6.6481	-0.0594	-0.0173	-0.0102	0.0186	0.0851	-0.1435	-0.178	-0.016	-0.0793	0.1032	0.0014	0.0058	0.1031	-0.0033	0.1298	-14.2371	-8.9514	22.398
5	0.4512	0.3574	-0.4934	1.6548	-2.8338	4.8693	0.0065	0.0324	0.0141	-0.0314	0.0006	0.0163	-0.0927	0.0246	-0.022	0.0991	-0.0065	0.0039	0.1049	-0.0017	0.1113	-8.2507	-7.9629	9.8795
6	0.7824	0.018	0.3538	0.5742	-0.5972	1.128	-0.0485	0.0782	-0.0253	-0.0172	0.054	0.0095	-0.0416	0.0054	-0.0174	0.0795	-0.0067	-0.0023	0.0933	-0.0172	0.0872	-13.711	-11.3376	7.2533
7	1.8132	0.2836	-0.233	2.8379	-1.4028	4.633	-0.016	-0.2744	-0.4884	-0.2255	0.1762	0.1484	0.6166	-0.1653	-0.12	0.1431	-0.0289	-0.0072	0.1344	0.0359	0.1892	-17.3491	-18.4907	17.9921
8	1.2227	2.4635	-1.0758	6.1939	-4.5852	5.7017	0.054	-0.1158	-0.2918	-0.1975	-0.0215	0.2332	0.2157	-0.1779	-0.1341	0.1128	0.0003	0.0075	0.1601	0.0397	0.2321	-19.5323	-11.7652	18.875
9	5.9293	5.9877	-7.6783	6.0801	-7.7917	9.9841	0.374	-0.0632	0.1763	0.3683	0.0297	0.117	-0.5321	-0.0078	-0.4231	0.1433	0.0219	-0.0009	0.1479	0.0116	0.1172	-10.3103	6.3479	-0.6278
10	0.1439	0.6556	-0.3164	4.6035	-2.8619	1.9478	-0.0491	-0.0776	0.0231	-0.4506	0.0996	0.0231	0.2438	-0.0137	-0.0307	0.1539	-0.022	0.0071	0.1288	-0.0154	0.1395	-10.2676	-45.0297	-8.879
11	8.7764	6.3955	-3.6079	8.0321	-4.1427	7.4679	0.0763	-0.1545	-0.263	0.333	-0.1393	-0.2	-0.0758	-0.241	0.0606	0.1097	0.017	0.0021	0.1168	0.0044	0.1022	-9.0363	-57.7649	3.9511
12	0.674	0.5023	-0.2584	7.7769	0.7731	1.7047	0.0907	-0.0725	0.2312	-0.246	0.0269	0.0401	-0.3057	0.0213	-0.0695	0.1001	-0.0178	0.047	0.1081	-0.0367	0.1622	-5.9223	-28.3011	-5.9301
13	2.384	0.9735	0.0927	3.0492	-0.1836	0.4966	0.0112	-0.066	-0.1289	-0.0681	0.0004	0.1228	0.0724	-0.0934	0.0033	0.0812	-0.0114	0.0083	0.1247	-0.0039	0.0787	-16.8889	-47.4559	1.0626
14	3.2437	1.4963	-0.3137	3.2611	0.25	2.8463	0.1075	-0.2873	0.1235	0.001	-0.0821	-0.0598	-0.0276	0.0526	-0.0575	0.093	0.0051	0.0215	0.0765	-0.044	0.1018	-6.9419	-29.8051	-0.1746
15	0.9318	1.3453	-0.3414	4.3842	-1.0202	0.8924	0.0439	-0.0875	-0.076	0.1053	-0.0413	-0.0036	0.0303	0.0253	-0.0132	0.0754	0.0013	0.0094	0.1122	-0.0176	0.0976	-11.1857	-50.3109	-1.6661
16	4.2397	4.1813	2.2435	5.5204	3.461	2.5329	-0.1342	-0.0664	0.3516	0.1715	-0.0273	0.542	-0.0068	-0.092	0.2129	0.0899	-0.0053	0.0171	0.0971	-0.0119	0.0956	-16.1735	-34.9757	-3.5933
17	0.4098	-0.1251	-0.2577	3.9109	3.5406	3.2534	-0.1179	-0.127	0.2339	-0.1971	-0.046	0.2012	-0.3108	-0.191	0.2054	0.1634	0.0446	-0.0305	0.1573	-0.0377	0.1989	-15.6022	-33.7247	-5.0589
18	5.512	-3.8372	0.497	5.1586	-0.6227	0.0868	0.2118	0.0326	-0.3408	-0.8342	-0.2786	-0.3114	0.23	0.3545	0.0605	0.3715	-0.0122	0.0116	0.1904	0.0145	0.2231	-11.805	-62.0959	-8.0093
19	0.1744	-0.6656	-0.3405	8.0076	5.2505	3.5139	0.0052	-0.039	0.0636	0.379	-0.0182	-0.1487	0.2236	-0.0195	-0.0003	0.1106	-0.0147	-0.0118	0.1368	0.0109	0.1474	3.3503	7.8358	10.9516
20	4.6409	-4.5998	-4.3324	4.9421	3.9838	4.4798	-0.1213	-0.1153	-0.178	0.0209	-0.0916	0.133	0.2252	0.3301	0.2075	0.1125	-0.0235	0.0057	0.1349	-0.0017	0.1093	2.3547	0.187	-5.2883
21	1.3649	0.2552	0.6122	4.8244	4.2789	4.212	-0.04	-0.0393	0.1981	0.0916	0.031	-0.0421	-0.1456	0.0668	0.0332	0.0673	-0.0129	-0.015	0.1346	-0.0074	0.1428	0.0267	24.8022	13.5543
22	0.9242	-0.9111	-0.2402	2.6792	0.991	0.8782	0.0255	0.0665	0.0464	-0.0634	-0.0707	-0.133	-0.0474	0.0394	0.0224	0.0926	-0.0249	0.0037	0.1065	0.0256	0.1169	6.7901	12.2616	2.7956
23	1.5324	-1.0956	-0.3194	3.2404	1.7399	0.9883	0.027	-0.0586	0.0304	0.0508	0.0825	-0.3155	-0.0275	0.0669	-0.0927	0.1088	-0.0327	0.0139	0.1205	0.0109	0.1285	10.003	8.3269	5.295
24	1.4652	0.6881	-0.7403	4.8797	-2.3323	1.2397	0.0012	0.114	0.2556	-0.2071	-0.1042	-0.241	-0.4588	0.3267	0.2689	0.2609	-0.0598	-0.0431	0.1901	0.026	0.1918	9.2835	12.9368	11.6031
25	6.1368	-1.0144	-1.5236	5.3775	4.5546	4.6218	-0.0347	0.1622	-0.6375	0.6889	0.0356	0.2774	0.306	-0.4448	0.0723	0.2465	0.0049	-0.0295	0.183	0.0592	0.1897	3.8704	-9.5932	4.0869
26	1.2505	0.0948	-0.3474	0.7198	-0.2363	5.4486	0.0973	-0.0174	-0.075	0.0741	0.0559	0.0439	-0.4345	-0.1263	-0.1232	0.085	-0.0139	-0.0026	0.1326	0.0063	0.1318	-3.4049	-4.0851	-37.8565
27	0.7476	-0.0151	0.2318	0.7144	-0.4881	2.3823	-0.0106	0.0398	-0.064	-0.0853	0.0404	0.0685	0.1474	-0.1497	-0.034	0.1272	-0.0372	-0.0052	0.1354	0.009	0.1333	-5.1838	-12.7832	-40.2871
28	3.1082	-1.2515	-0.7298	2.1727	-0.6172	0.6688	0.2262	0.0904	-0.3034	-0.0092	-0.0023	0.0582	0.2599	-0.3598	-0.2239	0.1574	-0.063	-0.0113	0.173	0.0603	0.1251	0.4672	-18.1991	-27.1003
29	1.2929	-0.0913	0.0002	0.7399	-0.621	2.3447	-0.0068	0.0267	-0.0494	-0.0276	-0.0018	0.0362	0.0504	-0.1497	-0.0017	0.1079	-0.0439	-0.0044	0.1019	0.0065	0.1046	-5.0809	-10.7103	-40.2745
30	3.79	-0.9312	1.3195	2.5071	-0.9176	3.3451	0.1705	-0.1829	-0.1537	-0.2789	0.3331	0.3852	-0.3421	-0.6593	-0.5434	0.3254	0.0741	0.0942	0.3548	0.0836	0.4676	-10.3041	-20.3687	-23.7923
31	3.1406	1.2481	-1.4852	5.2022	-3.2326	2.8228	0.131	0.1421	0.064	-0.0581	0.0518	0.0695	-0.213	-0.2626	-0.2396	0.1002	-0.0026	-0.002	0.1273	0.0198	0.1248	-7.3426	-1.4716	-45.0773
32	0.0223	-0.0585	-0.2733	1.4868	3.3586	8.4797	-0.0008	0.0306	-0.0727	-0.0313	-0.0168	-0.0702	-0.1401	-0.2171	-0.0236	0.1263	-0.0159	0.0148	0.1236	-0.0072	0.1574	-33.1807	-8.1719	-35.7558
33	7.9292	-0.0239	4.7534	3.9938	-0.075	7.0194	0.0905	-0.2466	-0.2347	0.6134	-0.0175	-0.0165	0.3269	-0.0946	-0.0937	0.1826	0.0204	0.0101	0.1355	0.0259	0.1186	-34.6326	-10.3394	-17.8489
34	0.7295	0.0461	0.3079	1.8559	1.2449	2.0342	0.0126	-0.0543	-0.0454	0.125	0.06	-0.1892	0.1428	0.0193	-0.0877	0.1056	-0.0062	0.006	0.0918	0.0139	0.1288	-29.5359	-15.6022	-33.1129
35	2.747	2.6696	2.4515	6.3312	4.5067	4.0681	0.1511	0.2348	-0.4203	0.4548	0.2567	-0.5184	0.4876	0.1124	-0.3602	0.1641	0.0092	0.0216	0.1498	-0.0153	0.1822	-25.1263	-18.4835	-40.2596
36	0.1156	-0.3799	0.0678	1.5754	-0.5522	0.3796	-0.0731	0.3236	-0.4826	-0.2097	0.0957	-0.4222	0.3541	0.5034	-0.3035	0.2124	0.0504	0.0781	0.2498	-0.1238	0.3161	-24.9357	-14.4534	-42.1609
37	3.8453	-3.6645	-3.145	5.2268	4.9776	4.8319	-0.0517	-0.0912	0.046	-0.0244	-0.0616	0.147	-0.365	-0.4799	0.0538	0.179	-0.006	-0.0107	0.167	-0.0033	0.1657	-34.9463	2.2363	-21.4255
38	3.1779	0.6448	1.1006	5.9692	-3.3711	6.8708	0.0917	0.0296	0.0557	-0.2141	-0.2541	-0.1262	-0.0099	0.374	0.168	0.073	-0.0101	0.0343	0.1677	0.0272	0.1747	8.5626	-13.4055	14.0809
39	3.6908	-3.575	-3.9057	3.8884	4.4313	5.12	0.127	0.3011	-0.1569	-0.3942	-0.3644	0.283	-0.3661	-0.2206	0.1697	0.2285	-0.0115	-0.0294	0.1354	0.0005	0.1337	0.2976	7.3957	25.4823
40	3.5606	1.8536	3.488	4.5228	4.1427	6.1774	-0.0624	0.0939	0.1209	0.0676	0.0077	0.2229	-0.0374	0.2686	0.064	0.1395	-0.0208	-0.0111	0.153	0.0005	0.1056	-0.7582	6.6377	37.5961
41	1.1729	-1.4144	-0.5742	4.5788	1.975	2.3093	0.0331	0.0983	-0.0422	-0.1826	-0.1017	-0.1446	0.0463	0.0116	0.0762	0.0843	0.0001	0.0171	0.0985	-0.0004	0.1119	4.2089	-17.3151	17.92
42	0.4829	0.0123	-0.1488	2.0272	1.833	1.7727	-0.0772	-0.0644	0.0159	0.0067	0.069	0.043	0.048	0.124	0.012	0.0946	-0.0067	-0.0109	0.1349	0.0151	0.0928	11.5238	-4.3767	32.5389
43	3.6007	0.795	-1.7631	5.9824	-3.5877	6.5092	0.0068	0.4531	0.4243	-0.3872	0.0636	-0.2326	-0.1749	0.1785	-0.0465	0.1202	-0.045	-0.0189	0.1806	0.0337	0.1431	11.0155	11.6738	29.5423
44	0.7111	0.8385	0.3229	1.7379	0.7462	0.7681	0.0254	-0.0771	-0.0152	0.1151	-0.1011	0.029	0.0404	0.0083	0.0615	0.0905	-0.0027	-0.006	0.1072	0.0094	0.1002	5.2599	-11.0316	28.8647
45	0.126	0.1982	-0.0928	2.2377	1.2866	1.1149	-0.0268	0.0043	0.0406	-0.056	-0.0297	0.1104	-0.0844	-0.0183	0.0608	0.0888	-0.0009	-0.0172	0.104	-0.0012	0.1046	3.0914	2.4246	29.7642
46	3.0467	-0.6195	0.4819	4.652	3.6249	3.4418	-0.1413	-0.1031	-0.3184	0.087	0.3272	-0.1935	0.0398	0.1375	-0.1277	0.0434	0.0143	0.0128	0.1255	-0.0101	0.0948	11.6916	-10.8291	23.6443
47	4.9903	-2.7248	-2.4012	3.4821	-1.8228	6.0796	-0.3157	-0.0249	-0.0089	1.0435	0.0804	-1.2695	0.3369	0.0896	0.1828	0.4474	0.1421	-0.0321	0.4179	-0.0832	0.2949	17.9357	-16.0956	19.2891
48	3.7077	-3.1801	-3.5546	6.7642	4.5284	4.7317	0.2765	0.1875	0.0751	-0.6186	-0.3072	0.2588	-0.49	-0.2311	0.0667	0.1934	-0.0068	-0.0545	0.1653	-0.0161	0.1368	3.899	8.6694	24.6106
49	0.5415	-0.0218	1.5174	0.1899	0.5514	9.2138	0.0398	-0.0389	0.0332	0.0065	0.0028	-0.0272	0.2849	-0.0192	-0.0465	0.0877	-0.0152	0.0211	0.1316	-0.022	0.1326	5.6033	-43.6935	-16.4286
50	8.1856	2.0437	-6.0873	6.9001	-0.3076	4.8146	0.0548	0.0302	0.0917	-0.2779	-0.1311	-0.1752	-0.2191	0.0406	0.0751	0.0691	-0.0115	-0.0235	0.1031	0.0132	0.088	3.3053	-35.9135	-32.1135
51	0.9493	0.0095	-0.4262	0.5892	0.0772	3.5807	0.0253	-0.1088	0.126	-0.0016	-0.0096	-0.0174	-0.0912	0.1018	-0.0218	0.0796	-0.0071	0.0035	0.0894	-0.0202	0.1102	10.8531	-34.4094	-10.2025
52	0.4736	-0.1216	-0.2032	0.5201	0.7544	2.4268	0.0077	0.0422	0.0515	0.0331	-0.006	0.0112	0.0598	-0.033	-0.0238	0.0733	-0.0258	0.0166	0.1109	-0.0085	0.0982	9.0135	-36.947	-19.8586
53	3.4036	0.3843	-0.5656	4.5518	3.2345	5.2263	-0.0001	-0.1402	0.3598	-0.2107	0.2907	-0.2207	-0.4788	0.3832	-0.2491	0.1007	-0.0151	0.0103	0.1328	-0.0021	0.1559	14.7422	-35.8838	-9.2323
54	1.4752	-0.2013	1.4955	0.115	0.2513	3.7898	0.0234	-0.0886	0.1191	0.0066	-0.0469	-0.0079	0.0828	-0.0432	-0.032	0.1244	-0.0228	0.0078	0.1439	0.0105	0.1514	10.1993	-43.6365	-17.664
55	3.2971	-0.5192	-2.2899	2.06	2.3392	6.4397	0.0014	-0.0457	0.204	-0.1085	0.1724	-0.1268	-0.1659	-0.0751	-0.0964	0.1492	0.0099	0.0296	0.0987	0.0229	0.1709	17.694	-11.0747	-35.0808
56	5.5081	-5.7508	-4.6824	6.3897	5.4923	4.9922	0.1633	0.1131	-0.0912	-0.4213	-0.2385	0.2108	-0.1628	-0.1668	0.0459	0.1502	-0.0156	-0.0029	0.1237	0.0007	0.1144	8.3355	11.5208	-30.6317
57	3.8486	4.0356	4.1263	4.3117	4.5982	5.7704	0.0446	-0.0002	-0.0491	0.355	0.0975	0.162	0.1686	0.0721	-0.1426	0.1005	0.0062	0.0137	0.15	-0.0108	0.114	7.5261	14.3693	-18.9642
58	2.2905	-2.9432	0.7096	5.7429	-0.3487	1.1124	0.167	0.0224	-0.0685	-0.2773	-0.1122	-0.1131	0.1493	-0.0064	-0.0546	0.1266	-0.0035	0.0157	0.098	0.016	0.125	13.8346	-13.9732	-30.2069
59	1.9175	0.5185	-0.4145	4.8411	0.2015	1.8963	-0.0019	-0.1965	0.0789	0.2544	-0.0187	-0.1227	0.0089	0.0817	0.0207	0.0797	-0.0127	-0.0263	0.1468	0.0093	0.1117	20.2582	3.0135	-20.4464
60	4.4842	-0.2197	-1.5232	8.6177	-3.1395	4.4825	0.0992	0.2757	0.3028	-0.3946	-0.1523	-0.498	-0.0405	0.0892	0.036	0.0809	-0.0092	0.0023	0.1669	-0.006	0.176	18.8836	17.3074	-28.2291
61	0.6791	-0.2018	-0.0164	1.7866	-0.0202	0.5362	0.0382	-0.0997	-0.0136	0.0168	-0.0636	0.0451	0.0518	-0.0243	0.0285	0.0787	-0.0197	-0.0038	0.1086	0.0039	0.0784	13.1326	0.7789	-23.1026

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'H' and (resid 132 through 141 )	H	132 - 141
2	X-RAY DIFFRACTION	2	chain 'H' and (resid 142 through 152 )	H	142 - 152
3	X-RAY DIFFRACTION	3	chain 'H' and (resid 153 through 166 )	H	153 - 166
4	X-RAY DIFFRACTION	4	chain 'F' and (resid 1 through 14 )	F	1 - 14
5	X-RAY DIFFRACTION	5	chain 'F' and (resid 15 through 47 )	F	15 - 47
6	X-RAY DIFFRACTION	6	chain 'F' and (resid 48 through 131 )	F	48 - 131
7	X-RAY DIFFRACTION	7	chain 'F' and (resid 132 through 145 )	F	132 - 145
8	X-RAY DIFFRACTION	8	chain 'F' and (resid 146 through 157 )	F	146 - 157
9	X-RAY DIFFRACTION	9	chain 'F' and (resid 158 through 166 )	F	158 - 166
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 1 through 23 )	A	1 - 23
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 24 through 33 )	A	24 - 33
12	X-RAY DIFFRACTION	12	chain 'A' and (resid 34 through 50 )	A	34 - 50
13	X-RAY DIFFRACTION	13	chain 'A' and (resid 51 through 96 )	A	51 - 96
14	X-RAY DIFFRACTION	14	chain 'A' and (resid 97 through 110 )	A	97 - 110
15	X-RAY DIFFRACTION	15	chain 'A' and (resid 111 through 131 )	A	111 - 131
16	X-RAY DIFFRACTION	16	chain 'A' and (resid 132 through 140 )	A	132 - 140
17	X-RAY DIFFRACTION	17	chain 'A' and (resid 141 through 157 )	A	141 - 157
18	X-RAY DIFFRACTION	18	chain 'A' and (resid 158 through 166 )	A	158 - 166
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 1 through 23 )	B	1 - 23
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 24 through 33 )	B	24 - 33
21	X-RAY DIFFRACTION	21	chain 'B' and (resid 34 through 50 )	B	34 - 50
22	X-RAY DIFFRACTION	22	chain 'B' and (resid 51 through 121 )	B	51 - 121
23	X-RAY DIFFRACTION	23	chain 'B' and (resid 122 through 140 )	B	122 - 140
24	X-RAY DIFFRACTION	24	chain 'B' and (resid 141 through 158 )	B	141 - 158
25	X-RAY DIFFRACTION	25	chain 'B' and (resid 159 through 166 )	B	159 - 166
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 1 through 23 )	C	1 - 23
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 24 through 96 )	C	24 - 96
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 97 through 110 )	C	97 - 110
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 111 through 141 )	C	111 - 141
30	X-RAY DIFFRACTION	30	chain 'C' and (resid 142 through 152 )	C	142 - 152
31	X-RAY DIFFRACTION	31	chain 'C' and (resid 153 through 164 )	C	153 - 164
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 1 through 23 )	D	1 - 23
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 24 through 33 )	D	24 - 33
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 34 through 131 )	D	34 - 131
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 132 through 141 )	D	132 - 141
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 142 through 157 )	D	142 - 157
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 158 through 166 )	D	158 - 166
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 1 through 10 )	E	1 - 10
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 11 through 23 )	E	11 - 23
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 24 through 33 )	E	24 - 33
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 34 through 49 )	E	34 - 49
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 50 through 66 )	E	50 - 66
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 67 through 80 )	E	67 - 80
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 81 through 110 )	E	81 - 110
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 111 through 131 )	E	111 - 131
46	X-RAY DIFFRACTION	46	chain 'E' and (resid 132 through 141 )	E	132 - 141
47	X-RAY DIFFRACTION	47	chain 'E' and (resid 142 through 152 )	E	142 - 152
48	X-RAY DIFFRACTION	48	chain 'E' and (resid 153 through 166 )	E	153 - 166
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 1 through 23 )	G	1 - 23
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 24 through 33 )	G	24 - 33
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 34 through 66 )	G	34 - 66
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 67 through 131 )	G	67 - 131
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 132 through 141 )	G	132 - 141
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 142 through 166 )	G	142 - 166
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 1 through 10 )	H	1 - 10
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 11 through 23 )	H	11 - 23
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 24 through 33 )	H	24 - 33
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 34 through 49 )	H	34 - 49
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 50 through 66 )	H	50 - 66
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 67 through 80 )	H	67 - 80
61	X-RAY DIFFRACTION	61	chain 'H' and (resid 81 through 131 )	H	81 - 131

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