PDB-6cl5: Structure of P. aeruginosa R1 pyocin fiber PALES_06171 comprising...

ID or keywords:

Entry

Database: PDB / ID: 6cl5

Title

Structure of P. aeruginosa R1 pyocin fiber PALES_06171 comprising C-terminal residues 323-701

Components

Tail fiber protein

Keywords

VIRAL PROTEIN / R-type pyocin / Pseudomonas aeruginosa / contractile injection system / receptor-binding protein

Function / homology

Phage tail fibre protein / Phage tail-collar fibre protein / : / Phage tail protein

Function and homology information

Biological species

Pseudomonas aeruginosa (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.324 Å

Authors

Buth, S.A. / Shneider, M.M. / Leiman, P.G.

Funding support

Switzerland, 2items

Citation

Journal: Viruses / Year: 2018
Title: Structure and Analysis of R1 and R2 Pyocin Receptor-Binding Fibers.
Authors: Buth, S.A. / Shneider, M.M. / Scholl, D. / Leiman, P.G.

History

Deposition	Mar 1, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 27, 2018	Provider: repository / Type: Initial release
Revision 1.1	Jan 16, 2019	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.journal_abbrev / _citation.journal_id_CSD ..._citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID
Revision 1.2	Oct 4, 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 / citation / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _citation.country / _database_2.pdbx_DOI ..._citation.country / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6cl5.cif.gz	1.2 MB	Display	PDBx/mmCIF format
PDB format	pdb6cl5.ent.gz	1 MB	Display	PDB format
PDBx/mmJSON format	6cl5.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	6cl5_validation.pdf.gz	470.9 KB	Display	wwPDB validaton report
Full document	6cl5_full_validation.pdf.gz	484.4 KB	Display
Data in XML	6cl5_validation.xml.gz	96.5 KB	Display
Data in CIF	6cl5_validation.cif.gz	142.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/cl/6cl5 ftp://data.pdbj.org/pub/pdb/validation_reports/cl/6cl5	HTTPS FTP

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Related structure data

Related structure data	6cl6SC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6cl6-2 6cl6-1 4otb-d 4pib-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) Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Tail fiber protein

B: Tail fiber protein

C: Tail fiber protein

D: Tail fiber protein

E: Tail fiber protein

F: Tail fiber protein

hetero molecules

245 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Tail fiber protein

B: Tail fiber protein

C: Tail fiber protein

hetero molecules

defined by author&software
Evidence: gel filtration
122 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: Tail fiber protein

E: Tail fiber protein

F: Tail fiber protein

hetero molecules

defined by author&software
Evidence: gel filtration
122 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	144.504, 155.031, 200.481
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Tail fiber protein / Tail fiber protein Mass: 40745.281 Da / Num. of mol.: 6 / Fragment: C-terminal domain (UNP residues 323-701) Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Strain: LESB58 / Gene: HR1, CRX60_29890 / Plasmid: pTSL (pET23 derivative) Details (production host): pET23 with cloned SlyD gene, N-terminal His-tag and a TEV recognition site Production host: Escherichia coli (E. coli) / Strain (production host): B834(DE3) / References: UniProt: Q9KW03
#2: Chemical	ChemComp-FE / FE (III) ION Mass: 55.845 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Fe
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Na
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2028 / 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: 4.59 Å³/Da / Density % sol: 73.22 % / Description: blocks
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 6 / Details: 500 mM sodium malonate, 100 mM HEPES, pH 6.0 / PH range: 6.0-7.5

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Data collection

Diffraction	Mean temperature: 100 K / Ambient temp details: vaporized nitrogen stream
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
Detector	Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Apr 30, 2012 / Details: Dynamically bendable mirror and KB mirror pair
Radiation	Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.324→50 Å / Num. obs: 371962 / % possible obs: 99.2 % / Redundancy: 3.45 % / B_iso Wilson estimate: 47 Å² / R_rim(I) all: 0.105 / Net I/σ(I): 8.8
Reflection shell	Resolution: 2.324→2.46 Å / Redundancy: 3.2 % / Mean I/σ(I) obs: 2.08 / Num. unique obs: 58288 / R_rim(I) all: 0.614 / % possible all: 96.2

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Processing

Software

Name	Version	Classification
PHENIX	(dev_3042: ???)	refinement
XDS	December 31, 2011	data reduction
XDS	December 31, 2011	data scaling
PHASER	2.3.0	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 6CL6

6cl6

Resolution: 2.324→47.69 Å / SU ML: 0.24 / Cross valid method: FREE R-VALUE / σ(F): 1.99 / Phase error: 23.99 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2056	18500	4.98 %
R_work	0.1688	-	-
obs	0.1706	371336	99.06 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.324→47.69 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16848	0	10	2028	18886

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	17328
X-RAY DIFFRACTION	f_angle_d	0.6	23766
X-RAY DIFFRACTION	f_dihedral_angle_d	8.63	9936
X-RAY DIFFRACTION	f_chiral_restr	0.047	2604
X-RAY DIFFRACTION	f_plane_restr	0.004	3108

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 (%)
2.3235-2.3499	0.3236	523	0.3241	9853	X-RAY DIFFRACTION	83
2.3499-2.3776	0.3221	626	0.2967	11725	X-RAY DIFFRACTION	99
2.3776-2.4066	0.3063	623	0.2821	11818	X-RAY DIFFRACTION	100
2.4066-2.437	0.314	619	0.2606	11843	X-RAY DIFFRACTION	100
2.437-2.4691	0.2825	620	0.2468	11807	X-RAY DIFFRACTION	100
2.4691-2.5029	0.2813	626	0.2384	11856	X-RAY DIFFRACTION	100
2.5029-2.5387	0.292	618	0.2272	11846	X-RAY DIFFRACTION	100
2.5387-2.5766	0.2513	627	0.2194	11893	X-RAY DIFFRACTION	100
2.5766-2.6168	0.2722	622	0.2165	11792	X-RAY DIFFRACTION	100
2.6168-2.6597	0.2574	617	0.2105	11843	X-RAY DIFFRACTION	100
2.6597-2.7056	0.2622	615	0.2075	11784	X-RAY DIFFRACTION	100
2.7056-2.7548	0.2442	622	0.2002	11869	X-RAY DIFFRACTION	99
2.7548-2.8078	0.2332	619	0.1907	11812	X-RAY DIFFRACTION	100
2.8078-2.8651	0.2337	623	0.1881	11883	X-RAY DIFFRACTION	100
2.8651-2.9274	0.2518	617	0.1857	11833	X-RAY DIFFRACTION	100
2.9274-2.9954	0.2331	618	0.1775	11820	X-RAY DIFFRACTION	100
2.9954-3.0703	0.2079	624	0.1765	11868	X-RAY DIFFRACTION	100
3.0703-3.1533	0.2285	617	0.1725	11857	X-RAY DIFFRACTION	100
3.1533-3.2461	0.1942	622	0.1598	11841	X-RAY DIFFRACTION	100
3.2461-3.3509	0.1996	625	0.168	11819	X-RAY DIFFRACTION	99
3.3509-3.4706	0.1979	621	0.1624	11802	X-RAY DIFFRACTION	99
3.4706-3.6095	0.1972	619	0.1548	11857	X-RAY DIFFRACTION	100
3.6095-3.7737	0.1856	620	0.1508	11863	X-RAY DIFFRACTION	100
3.7737-3.9726	0.1828	612	0.1424	11814	X-RAY DIFFRACTION	100
3.9726-4.2213	0.1571	628	0.1303	11894	X-RAY DIFFRACTION	100
4.2213-4.547	0.1437	619	0.1166	11753	X-RAY DIFFRACTION	99
4.547-5.0042	0.1497	617	0.1099	11864	X-RAY DIFFRACTION	100
5.0042-5.7272	0.145	630	0.1199	11888	X-RAY DIFFRACTION	100
5.7272-7.2117	0.2046	614	0.1606	11791	X-RAY DIFFRACTION	99
7.2117-47.7	0.227	597	0.2104	11648	X-RAY DIFFRACTION	98

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	0.5115	-0.1663	0.1103	1.1166	-0.2744	0.3149	-0.017	-0.0713	0.0724	0.1017	0.0139	-0.1861	-0.0713	0.0237	-0.0003	0.4411	-0.0127	-0.0135	0.3626	0.0237	0.615	82.9659	57.5877	0.9167
2	1.2682	0.823	0.3258	0.8353	-0.0444	0.2137	0.1003	-0.1288	-0.1474	0.1003	-0.1197	0.0763	-0.0098	-0.0519	-0.0003	0.446	-0.0205	-0.0099	0.3787	0.0199	0.5587	31.2483	47.3137	8.6246
3	0.4191	0.4351	0.2067	1.1109	1.018	1.1198	-0.0933	-0.2592	-0.1887	-0.2543	0.2518	-0.3296	-0.3372	0.0625	-0.3701	0.5208	-0.005	0.2165	1.6034	-0.2722	1.4736	-36.7871	48.7289	23.7593
4	0.4622	-0.1041	0.105	0.439	-0.0892	0.0209	0.1897	-0.083	-0.3298	-0.1072	-0.056	0.0117	-0.0689	0.6634	0.0781	0.4633	0.016	0.207	1.4511	-0.0899	1.0164	-59.7048	46.2228	27.1364
5	0.0668	-0.0757	-0.1903	0.6111	-0.324	1.0016	0.2008	-0.2265	0.178	-0.2805	0.3405	0.1682	0.0051	-0.0387	0.0398	0.4661	-0.0061	0.0965	0.8401	0.1275	0.6675	-87.5158	47.754	29.779
6	0.362	-0.5685	0.1898	0.9124	-0.1894	1.1521	0.1206	-0.1173	0.072	-0.24	0.5036	0.3211	0.2488	-0.3764	0.7926	0.5731	0.0389	0.1088	0.8521	0.231	0.6534	-93.4597	45.4219	31.4855
7	0.1077	0.1803	-0.0126	0.8036	0.1595	0.8827	0.0013	-0.3088	-0.1151	0.1202	0.4628	0.7115	0.0541	-0.2924	0.3302	0.5253	0.1083	0.1336	0.8958	0.2347	0.5681	-96.077	47.5418	35.5979
8	1.3483	-0.374	0.323	0.8373	0.0939	0.2846	-0.0225	0.1159	-0.1365	-0.1638	0.0024	-0.158	0.0383	0.0099	-0	0.4509	-0.0002	-0.0066	0.3765	0.0212	0.5708	80.0901	47.8192	-11.2794
9	0.1516	0.138	-0.1583	0.4639	-0.0206	0.125	0.086	0.3592	0.1891	-0.466	-0.1195	-0.3409	0.0945	0.0434	-0.0001	0.4625	0.0062	-0.0371	0.358	-0.0291	0.4495	39.8234	58.8603	-12.5171
10	0.8644	0.6717	-0.0714	0.1356	-0.1618	0.441	0.0552	0.1387	0.0274	-0.0595	-0.1312	0.4077	-0.157	-0.1803	-0.0819	0.3946	0.021	0.0025	0.3344	-0.1085	0.6691	19.269	52.891	2.5761
11	0.0023	0.0508	-0.0002	-0.0271	0.0178	0.0077	0.1982	-0.4964	0.5714	0.0317	0.2042	-0.306	-0.2556	-0.1403	0.4937	0.3684	-0.0005	0.2285	2.1443	-0.4296	1.3595	-48.4224	51.8378	29.5564
12	0.3821	-0.1234	-0.4622	0.3035	0.1875	0.7173	-0.0844	-0.241	0.1251	0.304	-0.1722	0.0908	0.143	-0.0737	-0.0317	0.8624	0.1299	-0.1025	2.2447	-0.2815	0.6339	-74.0542	45.2093	49.6955
13	0.0387	-0.1326	0.0775	0.5984	-0.116	0.0744	0.1893	-0.9622	0.1197	0.6479	0.3868	-0.2704	-0.1877	0.7314	0.2635	0.6496	0.093	0.127	1.6345	-0.2453	0.7763	-83.6605	50.0463	47.8142
14	0.9919	-0.606	-0.6527	0.5292	0.3161	0.6408	-0.1187	-1.0248	0.3306	0.4709	0.6096	0.015	-0.1694	0.4007	0.5271	0.6847	0.1183	0.2097	1.1915	0.0065	0.6403	-91.6627	46.9165	47.5482
15	0.7254	0.0053	-0.2962	0.5747	0.0829	0.2543	0.0872	0.0711	0.2022	-0.1146	-0.068	-0.1707	-0.0799	-0.0307	-0.0018	0.4635	0.0143	-0.0057	0.3779	0.0704	0.5409	74.0761	63.9213	-9.8712
16	0.5366	-0.135	0.2632	0.5168	0.1471	0.2097	0.1034	-0.1711	0.2245	0.0728	-0.1224	0.2311	-0.1453	-0.0249	0.0001	0.4397	-0.0198	0.0404	0.349	-0.0585	0.4745	26.4138	61.0569	9.9327
17	0.1562	0.0273	-0.0603	0.1895	-0.0685	0.0605	-0.0524	-0.6623	0.1653	0.0648	-0.0198	0.0882	-0.036	-0.1252	0.0145	0.6173	0.014	0.2693	1.8796	-0.3084	1.3663	-35.7807	47.698	26.702
18	1.0379	0.0552	-1.2303	0.0026	-0.0726	1.4546	0.2405	-0.4814	0.36	0.1558	0.2059	-0.2108	0.066	0.2089	0.7097	0.2448	0.0205	0.2062	2.2813	-0.1101	1.0755	-50.8007	44.7682	35.6907
19	1.0901	-1.0308	-0.2407	1.3871	0.5461	0.8895	-0.7	-1.1193	-0.6423	-0.2726	0.776	0.3378	1.3014	0.768	2.2783	0.6379	0.2319	0.1699	1.1097	0.391	0.6781	-85.9481	32.9195	39.963
20	0.0093	0.0257	-0.0177	0.0854	-0.0529	0.0336	-0.0823	0.0131	-0.142	-0.0865	0.0977	0.2567	0.1123	0.025	-0.1601	0.9582	-0.3145	0.1802	1.2236	0.7763	1.3695	-108.2656	34.8022	39.5662
21	0.0576	0.3094	-0.0273	1.9075	0.0204	0.0533	-0.2542	-0.6471	-0.0927	-0.0528	0.2234	0.6076	1.2891	0.4192	-0.3043	0.6815	0.1135	0.1595	1.0819	0.3262	0.6927	-88.7541	33.8964	39.0229
22	0.5048	0.1627	-0.0462	0.4853	0.0406	0.3572	0.0028	0.0542	-0.0522	-0.0453	-0.0567	-0.5137	-0.0354	-0.025	-0.0049	0.4612	-0.0035	0.0119	0.3498	0.0095	0.7156	89.4949	99.8229	2.602
23	0.2345	0.1978	-0.1433	0.1625	-0.071	0.0797	-0.0029	-0.091	0.1029	-0.2543	0.0953	-0.4721	0.0534	0.0194	0	0.5098	-0.0018	0.0059	0.3405	0.0257	0.5283	74.5977	100.2656	-1.2522
24	1.0052	0.1588	0.1074	0.6617	0.1171	0.1471	0.0664	0.1128	0.3577	-0.0069	-0.0915	0.0597	-0.0307	-0.0405	-0	0.4204	0.0223	0.0079	0.3442	0.0131	0.5891	48.7726	106.0689	-7.3889
25	0.3055	-0.059	-0.4353	0.3651	0.2275	0.6602	0.1218	-0.0002	-0.422	-0.0194	-0.1585	0.1266	0.0512	-0.2113	-0	0.4448	-0.0094	-0.0647	0.4979	-0.1389	0.849	2.2307	102.3119	-10.7439
26	0.2345	0.0781	0.133	0.505	-0.2396	0.0334	0.1267	0.5335	-0.0421	0.0817	0.0347	-0.3065	0.1221	0.085	0.0469	0.4954	-0.0119	-0.1146	1.1968	-0.2755	0.7877	-47.0662	106.6835	-26.3483
27	0.4828	0.3272	-0.6346	1.1136	-0.2309	0.8082	-0.1126	0.4202	0.2912	-0.0022	0.3474	0.4458	-0.1025	0.0884	-0.0022	0.4803	-0.0391	-0.0959	0.7664	0.121	0.5631	-89.0846	108.4829	-30.8335
28	0.1821	-0.1282	-0.1439	0.2809	-0.1002	0.2441	-0.2277	0.4858	0.2087	-0.2883	0.3266	0.1796	-0.107	0.0379	0.0331	0.4916	-0.0556	-0.1388	0.8507	0.1393	0.4388	-92.9934	107.0554	-34.6077
29	1.0952	0.1227	-0.2138	1.0784	0.2071	0.4148	-0.0054	-0.2838	0.1202	0.1215	0.0132	-0.2306	0.003	-0.0865	0	0.4103	-0.0264	-0.0179	0.3541	-0.0002	0.5296	81.1132	107.8405	12.4866
30	0.0917	-0.105	0.1285	0.1476	-0.1063	0.1392	0.0992	-0.4345	0.0173	0.3142	-0.1715	0.1025	0.036	0.1289	0.0001	0.4742	-0.0488	0.0105	0.4189	-0.0501	0.5187	42.1486	97.9892	13.0597
31	1.0975	-0.6492	-0.0004	0.1797	-0.0862	0.2694	0.0975	-0.1961	0.0602	0.0816	-0.2305	0.223	0.1793	-0.1716	-0.2047	0.4142	-0.0345	0.0454	0.3578	-0.1355	0.6722	21.89	101.8268	-0.926
32	2.0272	-1.1122	0.9643	0.6825	-0.6166	0.4937	0.3045	0.2713	-1.2182	-0.1422	0.4252	-0.2121	0.3273	0.0275	0.4317	0.5328	-0.0524	-0.0392	1.4541	-0.4912	0.9302	-46.2575	102.4142	-30.2795
33	0.3637	0.1637	0.3712	0.066	0.1218	1.1165	-0.0826	0.7028	-0.2138	-0.6343	0.6281	-0.0412	0.4495	0.0681	1.2641	0.5201	-0.3419	-0.2985	1.8702	-0.001	0.3317	-80.4573	106.6629	-47.7804
34	2.1789	0.1264	0.4229	1.0816	-0.4578	0.3999	-0.3812	1.4179	0.3073	-0.6947	0.9414	0.1341	-0.0204	0.3415	2.2199	0.5869	-0.3983	-0.4073	1.7059	0.0916	0.3938	-89.2013	106.9612	-47.4303
35	0.3476	0.1539	-0.2312	0.0592	-0.1191	0.15	-0.4183	0.703	0.2003	-0.4516	0.7402	0.2567	-0.0736	-0.208	0.2777	0.2734	-0.5403	-0.4625	1.8433	0.1325	0.288	-87.1999	109.1525	-48.2036
36	0.6777	-0.142	0.2164	1.1533	-0.0588	0.5167	0.0267	-0.1693	-0.3352	0.1171	-0.0471	-0.2696	0.0958	-0.0859	-0.002	0.422	-0.0509	-0.0345	0.3663	0.0827	0.5022	79.8613	92.3792	14.8321
37	0.3372	-0.0064	-0.0696	0.3246	-0.2742	0.1993	0.0436	0.0684	-0.0684	0.0058	-0.0668	0.0745	0.0502	-0.0483	-0	0.4421	0.0134	-0.0115	0.3618	-0.0106	0.516	40.8202	90.9362	-6.8277
38	0.4937	0.0593	-0.1981	0.2565	-0.312	0.3933	0.0138	0.8546	-0.6683	-0.0268	0.0254	0.0314	0.099	-0.3386	-0.4271	0.3476	0.0092	-0.069	0.9811	-0.2815	0.6537	-25.7837	106.0765	-26.0321
39	0.9591	0.6758	-0.7057	1.4023	-0.0738	0.7285	-0.0866	0.616	0.4568	-0.2161	0.3893	0.3894	-0.4858	0.6063	0.3639	0.5101	-0.2246	-0.1201	1.0622	0.0943	0.5997	-76.3876	120.7591	-35.8319
40	0.1271	0.5595	-0.1207	2.8789	-0.8055	0.2961	-0.769	0.7676	0.7221	-0.0196	0.6845	0.8033	-0.6888	0.4266	-0.5625	0.6345	-0.3121	-0.2816	1.1868	0.4453	0.7561	-88.2002	122.2081	-41.2319
41	0.0187	0.1467	0.0423	1.0621	0.3662	0.1099	-0.3298	0.1739	0.3262	-0.2508	0.2145	0.6265	-0.6165	0.5034	-0.0296	0.8131	-0.2601	-0.2664	1.2313	0.6474	1.0891	-95.6443	123.1682	-41.926
42	0.0789	-0.2163	0.0756	0.9559	-0.3455	0.1385	-0.4376	0.718	-0.2329	-0.2931	0.0682	0.3035	-0.8376	0.5415	-0.2375	0.6374	-0.324	-0.2388	1.0493	0.2776	0.7865	-83.7768	120.3258	-39.3144

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 328:438)
2	X-RAY DIFFRACTION	2	(chain A and resid 439:561)
3	X-RAY DIFFRACTION	3	(chain A and resid 562:577)
4	X-RAY DIFFRACTION	4	(chain A and resid 578:604)
5	X-RAY DIFFRACTION	5	(chain A and resid 605:634)
6	X-RAY DIFFRACTION	6	(chain A and resid 635:684)
7	X-RAY DIFFRACTION	7	(chain A and resid 685:701)
8	X-RAY DIFFRACTION	8	(chain B and resid 328:439)
9	X-RAY DIFFRACTION	9	(chain B and resid 440:485)
10	X-RAY DIFFRACTION	10	(chain B and resid 486:563)
11	X-RAY DIFFRACTION	11	(chain B and resid 564:601)
12	X-RAY DIFFRACTION	12	(chain B and resid 602:607)
13	X-RAY DIFFRACTION	13	(chain B and resid 608:641)
14	X-RAY DIFFRACTION	14	(chain B and resid 642:701)
15	X-RAY DIFFRACTION	15	(chain C and resid 328:464)
16	X-RAY DIFFRACTION	16	(chain C and resid 465:561)
17	X-RAY DIFFRACTION	17	(chain C and resid 562:577)
18	X-RAY DIFFRACTION	18	(chain C and resid 578:597)
19	X-RAY DIFFRACTION	19	(chain C and resid 598:683)
20	X-RAY DIFFRACTION	20	(chain C and resid 684:688)
21	X-RAY DIFFRACTION	21	(chain C and resid 689:701)
22	X-RAY DIFFRACTION	22	(chain D and resid 328:400)
23	X-RAY DIFFRACTION	23	(chain D and resid 401:421)
24	X-RAY DIFFRACTION	24	(chain D and resid 422:529)
25	X-RAY DIFFRACTION	25	(chain D and resid 530:560)
26	X-RAY DIFFRACTION	26	(chain D and resid 561:604)
27	X-RAY DIFFRACTION	27	(chain D and resid 605:685)
28	X-RAY DIFFRACTION	28	(chain D and resid 686:701)
29	X-RAY DIFFRACTION	29	(chain E and resid 328:442)
30	X-RAY DIFFRACTION	30	(chain E and resid 443:474)
31	X-RAY DIFFRACTION	31	(chain E and resid 475:563)
32	X-RAY DIFFRACTION	32	(chain E and resid 564:601)
33	X-RAY DIFFRACTION	33	(chain E and resid 602:634)
34	X-RAY DIFFRACTION	34	(chain E and resid 635:687)
35	X-RAY DIFFRACTION	35	(chain E and resid 688:701)
36	X-RAY DIFFRACTION	36	(chain F and resid 328:440)
37	X-RAY DIFFRACTION	37	(chain F and resid 441:538)
38	X-RAY DIFFRACTION	38	(chain F and resid 539:596)
39	X-RAY DIFFRACTION	39	(chain F and resid 597:628)
40	X-RAY DIFFRACTION	40	(chain F and resid 629:674)
41	X-RAY DIFFRACTION	41	(chain F and resid 675:690)
42	X-RAY DIFFRACTION	42	(chain F and resid 691:701)

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