PDB-6cl6: Structure of P. aeruginosa R2 pyocin fiber PA0620 comprising C-te...

ID or keywords:

Entry

Database: PDB / ID: 6cl6

Title

Structure of P. aeruginosa R2 pyocin fiber PA0620 comprising C-terminal residues 323-691

Components

Tail fiber protein

Keywords

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

Function / homology

Function and homology information

metal ion binding
Similarity search - Function

Biological species

Pseudomonas aeruginosa (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.898 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	Jul 17, 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	Mar 13, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / 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
Revision 1.3	Apr 3, 2024	Group: Refinement description / Category: pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6cl6.cif.gz	1.2 MB	Display	PDBx/mmCIF format
PDB format	pdb6cl6.ent.gz	1 MB	Display	PDB format
PDBx/mmJSON format	6cl6.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/cl/6cl6 ftp://data.pdbj.org/pub/pdb/validation_reports/cl/6cl6	HTTPS FTP

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Related structure data

Related structure data	6cl5C C: citing same article (ref.)
Similar structure data	6cl5-2 6cl5-1 4otb-d 4pib-d 5hbb-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 - FunctionF&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

240 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
120 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
120 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	56.320, 126.946, 432.938
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	Tail fiber protein Mass: 39709.871 Da / Num. of mol.: 6 / Fragment: C-terminal domain (UNP residues 323-691) Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) Strain: ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1 Gene: PA0620 / 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: G3XD71

#1: Protein

Tail fiber protein

Mass: 39709.871 Da / Num. of mol.: 6 / Fragment: C-terminal domain (UNP residues 323-691)
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Pseudomonas aeruginosa (bacteria)
Strain: ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1
Gene: PA0620 / 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: G3XD71

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Non-polymers , 5 types, 4057 molecules

#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-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Ca
#5: Chemical	... ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 22 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 4025 / 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: 3.25 Å³/Da / Density % sol: 62.13 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: 3-5% PEG6000, 100 mM Tris-HCl, pH 8.5, 160-210 mM potassium chloride

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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: Jul 17, 2011 / 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: 1.898→50 Å / Num. obs: 472358 / % possible obs: 99.6 % / Redundancy: 3.8 % / B_iso Wilson estimate: 25.1 Å² / CC_1/2: 0.994 / R_rim(I) all: 0.13 / Net I/σ(I): 8.77
Reflection shell	Resolution: 1.9→2.01 Å / Redundancy: 3.4 % / Mean I/σ(I) obs: 2.5 / Num. unique obs: 75624 / CC_1/2: 0.797 / R_rim(I) all: 0.537 / % possible all: 98.3

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Processing

Software

Name	Version	Classification
PHENIX	(dev_3042: ???)	refinement
XDS	September 26, 2012	data reduction
XDS	September 26, 2012	data scaling
PHASER	2.1.4	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: A SeMet derivative, not deposited

Resolution: 1.898→49.961 Å / SU ML: 0.2 / Cross valid method: FREE R-VALUE / σ(F): 1.21 / Phase error: 19.46 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2082	7071	1.5 %
R_work	0.1597	-	-
obs	0.1604	472266	99.55 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.898→49.961 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16560	0	98	4025	20683

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	17328
X-RAY DIFFRACTION	f_angle_d	0.891	23701
X-RAY DIFFRACTION	f_dihedral_angle_d	9.397	9855
X-RAY DIFFRACTION	f_chiral_restr	0.057	2477
X-RAY DIFFRACTION	f_plane_restr	0.007	3136

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 (%)
1.8975-1.9191	0.2572	219	0.2298	14615	X-RAY DIFFRACTION	94
1.9191-1.9417	0.2746	241	0.2257	15682	X-RAY DIFFRACTION	100
1.9417-1.9654	0.2539	237	0.2193	15320	X-RAY DIFFRACTION	100
1.9654-1.9902	0.2769	242	0.215	15605	X-RAY DIFFRACTION	100
1.9902-2.0164	0.2525	237	0.2054	15663	X-RAY DIFFRACTION	100
2.0164-2.0441	0.237	230	0.2031	15398	X-RAY DIFFRACTION	100
2.0441-2.0733	0.2749	238	0.2016	15650	X-RAY DIFFRACTION	100
2.0733-2.1042	0.2531	232	0.1953	15478	X-RAY DIFFRACTION	100
2.1042-2.1371	0.2029	238	0.1851	15503	X-RAY DIFFRACTION	100
2.1371-2.1721	0.217	240	0.1755	15643	X-RAY DIFFRACTION	100
2.1721-2.2096	0.2069	233	0.1793	15404	X-RAY DIFFRACTION	100
2.2096-2.2498	0.239	235	0.1778	15612	X-RAY DIFFRACTION	99
2.2498-2.293	0.2586	234	0.1745	15480	X-RAY DIFFRACTION	100
2.293-2.3398	0.2279	242	0.1747	15536	X-RAY DIFFRACTION	100
2.3398-2.3907	0.2474	234	0.1658	15589	X-RAY DIFFRACTION	100
2.3907-2.4463	0.1979	236	0.1593	15570	X-RAY DIFFRACTION	100
2.4463-2.5075	0.218	236	0.162	15406	X-RAY DIFFRACTION	100
2.5075-2.5753	0.2221	241	0.1583	15691	X-RAY DIFFRACTION	100
2.5753-2.6511	0.2223	231	0.1582	15481	X-RAY DIFFRACTION	100
2.6511-2.7366	0.1836	239	0.1578	15525	X-RAY DIFFRACTION	100
2.7366-2.8344	0.2331	233	0.1618	15645	X-RAY DIFFRACTION	100
2.8344-2.9479	0.1995	235	0.1585	15494	X-RAY DIFFRACTION	100
2.9479-3.0821	0.2132	236	0.1518	15519	X-RAY DIFFRACTION	100
3.0821-3.2445	0.2045	235	0.15	15521	X-RAY DIFFRACTION	100
3.2445-3.4478	0.1986	231	0.1459	15518	X-RAY DIFFRACTION	100
3.4478-3.7139	0.194	238	0.1421	15571	X-RAY DIFFRACTION	100
3.7139-4.0875	0.1908	236	0.1305	15538	X-RAY DIFFRACTION	100
4.0875-4.6786	0.17	236	0.1119	15519	X-RAY DIFFRACTION	100
4.6786-5.893	0.1353	244	0.1176	15508	X-RAY DIFFRACTION	100
5.893-49.9782	0.1846	232	0.1751	15511	X-RAY DIFFRACTION	99

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.0026	-0.002	0.0026	0.0016	-0.0003	0.0026	0	0.0243	0.0119	-0.0212	0.029	0.0233	0.0133	-0.0109	0	0.5487	0.0686	-0.068	0.4172	-0.1044	0.264	-4.9936	107.6623	-48.0197
2	0.1227	-0.087	-0.01	0.079	0.0266	0.0585	0.0209	0.0824	-0.0974	0.0218	-0.0235	0.0691	0.0582	-0.0508	-0.0178	0.1218	-0.0107	0.0128	0.0019	-0.0422	0.1688	-5.6071	101.7917	-13.4014
3	0.0076	0.0121	-0.0074	0.0102	-0.0011	0.0118	-0.0023	-0.0235	0.0177	-0.0569	0.0173	0.1038	-0.0498	-0.0675	0.0001	0.1301	0.0231	-0.023	0.0892	0.0037	0.1487	-7.2471	112.2179	16.597
4	0.3324	-0.0153	-0.0428	0.1606	-0.0433	0.374	-0.0075	-0.2596	0.0244	-0.0366	-0.0087	0.1052	0.0164	-0.0394	-0.0208	0.0211	0.0303	0.0316	0.1759	-0.0442	0.0704	-2.9131	110.2849	46.3934
5	0.0556	-0.0176	-0.0232	0.0066	0.0028	0.0187	-0.0493	0.1657	-0.0154	-0.0441	0.0464	-0.0119	-0.0047	-0.0141	-0.0194	0.2166	0.0288	-0.04	0.6114	-0.0233	0.0396	10.8382	116.3805	125.647
6	0.0025	-0.0025	-0.001	0.0054	0.0062	0.0055	0.0263	-0.0002	0.0139	-0.0089	0.0392	-0.0113	0.0253	0.0411	-0	0.2189	-0.0171	-0.0166	0.4802	0.0429	0.1732	15.864	117.6654	144.6305
7	0.102	-0.002	-0.0357	0.1087	0.0287	0.023	0.0227	0.1733	0.0297	0.0176	-0.0273	0.0118	-0.0235	0.3023	-0.0087	0.1519	-0.0404	-0.0156	0.3096	0.0461	0.1437	19.7305	118.5127	161.2991
8	0.021	0.0116	-0.011	0.0132	-0.0205	0.0359	0.0179	0.0119	-0.0022	-0.0349	0.021	0.0005	-0.0042	0.0077	0.0068	0.5009	0.0776	0.031	0.4174	0.0699	0.1135	-1.7958	115.4926	-49.1839
9	0.0346	-0.0538	0.0103	0.1121	-0.0502	0.0401	0.0012	-0.0207	0.0493	-0.0302	0.0185	0.0141	-0.0446	0.0121	0.0248	0.108	-0.0081	0.0072	0.0771	-0.0187	0.1545	-2.375	118.128	-12.4678
10	0.0503	0.0079	-0.018	0.0288	-0.0127	0.0221	0.0402	-0.0468	0.0484	-0.095	0.0324	-0.0259	-0.0518	0.0504	0.0002	0.1281	0.0055	-0.006	0.1288	-0.0348	0.1577	12.5963	114.5904	24.3742
11	0.2298	0.006	-0.0477	0.0818	0.0856	0.0898	0.0449	-0.3573	0.0454	0.053	0.088	-0.033	-0.0418	0.045	0.2503	0.1003	0.0641	-0.001	0.342	-0.0815	0.0303	4.0856	112.173	57.503
12	0.0166	-0.0148	0.0082	0.015	-0.005	0.0236	-0.025	0.0038	0.0036	-0.0319	0.0131	0.001	0.0563	0.0391	-0.002	0.3759	0.0288	-0.0269	0.7917	-0.0414	0.1487	9.0581	108.4062	114.611
13	0.0787	0.0447	-0.0511	0.0429	-0.0322	0.0347	0.0548	0.0932	-0.0098	-0.0199	0.028	0.0102	0.0498	-0.0476	0.0179	0.2233	0.0076	-0.0139	0.5212	-0.063	0.1453	4.719	110.0523	141.5395
14	0.026	-0.0016	-0.0015	0.0174	-0.0226	0.0214	-0.0093	0.0781	-0.0173	-0.014	0.0179	0.0241	0.1511	-0.0013	0.009	0.1417	-0.0069	-0.0002	0.1737	-0.0198	0.1119	4.7179	109.7569	162.9419
15	0.03	-0.0011	0.0123	0.0032	-0.0011	0.007	0.066	0.0782	-0.0741	-0.1345	0.0204	-0.0317	0.0209	-0.0054	0.0094	0.2378	0.0185	0.0035	0.1225	-0.0211	0.095	-0.8234	108.6602	-38.2778
16	0.1405	-0.1005	0.1078	0.1376	-0.0272	0.128	0.0459	0.1021	-0.0577	0.0905	0.0896	-0.2004	0.0597	0.1844	0.1228	0.131	0.013	-0.0164	0.0588	-0.0705	0.2311	12.7821	107.4891	-10.7151
17	0.1889	-0.0046	-0.0374	0.0223	0.0177	0.0379	-0.0298	-0.0874	-0.0943	-0.0245	0.0241	-0.0396	0.0712	0.0591	0.0219	0.1079	0.0205	0.0072	0.0852	-0.0192	0.1382	6.0203	96.5669	25.0075
18	0.0173	-0.0314	0.0195	0.0884	-0.0226	0.1709	0.0165	-0.2737	0.0065	0.0478	-0.0745	-0.0072	0.0137	-0.018	-0.0605	0.1028	0.0118	-0.0085	0.3264	-0.0462	0.0815	-0.3631	109.357	59.2682
19	0.0116	0.0085	0.005	0.0273	0.0028	0.0564	0.0037	0.1582	0.013	-0.044	-0.0259	-0.0018	-0.0024	-0.0721	-0.027	0.2363	0.008	-0.0164	0.71	0.0164	0.0289	3.6745	115.5067	117.7614
20	0.0039	0.0027	-0.0001	0.003	-0.0033	0.0035	0.0517	0.072	0.0264	0.0039	-0.0017	0.0125	-0.0174	-0.0285	0	0.2143	0.0132	-0.0257	0.4589	0.0437	0.1945	2.9766	121.2896	144.115
21	0.0409	-0.0194	-0.0154	0.024	-0.0277	0.1093	0.1001	0.1523	0.1815	0.0359	-0.0136	-0.0466	-0.2892	-0.0985	0.011	0.2033	0.0075	-0.0052	0.2203	0.0328	0.1797	4.713	126.9019	161.539
22	0.019	0.0012	0.0101	0.0001	0.0012	0.0063	0.0211	0.0042	-0.0049	-0.0699	0.023	-0.0011	-0.0026	0.0067	0.0061	0.4836	-0.0904	-0.0465	0.3929	-0.061	0.1372	11.9597	167.0997	-46.9669
23	0.162	-0.0394	-0.0072	0.0383	0.0183	0.0316	0.0263	0.099	-0.0605	0.0031	0.0157	0.09	0.093	-0.0648	0.0525	0.1715	-0.0299	-0.0104	0.0505	-0.014	0.1621	8.6439	164.3506	-12.4941
24	0.0137	-0.0069	-0.0076	0.0525	0.0133	0.0223	-0.0245	-0.0477	0.0114	-0.0466	0.0199	0.0782	0.0265	-0.0876	0	0.1475	0.0011	-0.0081	0.1301	-0.0143	0.1584	5.8826	176.1927	24.4758
25	0.0373	0.0129	0.0088	0.0048	0.0029	0.0053	0.0268	-0.2575	0.0059	0.0578	-0.0475	-0.0289	0.0788	0.0015	-0.0146	0.1264	0.0141	-0.0127	0.3776	0.003	0.0399	18.8295	175.5826	63.1952
26	0.0058	0.0028	0.0006	0.0013	-0.0006	0.0012	-0.0055	0.0106	-0.007	-0.0057	0.0033	-0.0072	-0.0028	0.0131	-0.0018	0.29	-0.0037	-0.0506	0.6845	0.0058	0.1555	20.9645	177.4868	106.8363
27	0.0593	0.0094	-0.0149	0.0082	0.018	0.0421	0.0364	0.061	-0.0108	-0.0163	-0.0321	-0.0351	0.0482	0.0507	0.0334	0.1726	0.0126	-0.0403	0.6496	0.1176	0.0691	30.7515	178.96	141.9049
28	0.0308	0.0125	-0.0355	0.07	-0.0017	0.0522	-0.006	0.1522	0.025	-0.0105	0.0098	-0.0092	-0.0203	0.139	0.0305	0.0849	-0.0531	0.0271	0.4472	0.1481	0.1207	33.4291	180.6288	159.76
29	0.0021	-0.0005	-0.0001	0.0008	0.0005	0.0014	0.0059	0.0094	0.0034	-0.0071	0.0098	-0.0122	-0.0019	-0.0009	0	0.6156	-0.0416	0.0021	0.4392	0.0699	0.2624	13.8488	175.1469	-51.362
30	0.0992	0.0027	0.0177	0.1127	-0.0293	0.048	-0.0341	0.0994	0.1117	-0.1032	0.0487	0.0577	-0.0982	-0.019	0.0286	0.1808	-0.022	-0.0027	0.1062	-0.0033	0.1829	11.9376	180.8724	-14.81
31	0.0804	-0.0531	0.001	0.0871	0.027	0.0417	-0.0376	-0.0539	0.0001	-0.0362	0.0387	-0.0151	-0.0292	0.0125	-0.0062	0.1041	0.0042	0.0011	0.0853	-0.0125	0.1322	25.3601	180.1088	25.9688
32	0.0317	-0.0004	0.0105	0.0104	0.0089	0.0214	0.0383	-0.2203	-0.0253	0.0583	-0.0141	0.0129	0.0366	-0.0154	0.0276	0.2864	-0.0243	0.0092	0.472	0.046	0.0475	16.6651	171.6656	75.6441
33	0.0509	-0.0168	0.0217	0.0153	-0.0185	0.0547	0.0221	0.0824	-0.0014	-0.0713	-0.0367	0.0149	0.0937	0.0514	-0.0309	0.2636	0.0111	-0.0346	0.7552	0.0304	0.0312	21.2585	171.8424	126.8717
34	0.0023	-0.0007	-0.0001	0.0001	-0.0007	0.0015	0.0097	0.0158	0.0145	-0.0225	0.0073	0.0062	0.0059	-0.0089	0	0.1596	-0.0148	-0.0225	0.3257	0.0292	0.1313	18.3276	172.2208	150.3144
35	0.0156	0.0235	-0.0147	0.0273	-0.0263	0.0312	0.03	0.1303	0.0383	-0.0234	-0.0201	-0.0004	0.1169	0.0043	-0.001	0.1573	-0.0186	0.0002	0.2614	0.0271	0.1264	19.3809	171.4359	162.5966
36	0.0011	-0.002	0.0029	0.0013	-0.0036	0.0056	-0.008	0.0379	-0.0005	-0.1075	0.0296	0.0217	-0.0362	0.0233	0	0.4587	-0.0756	-0.0401	0.3628	0.0244	0.14	13.3403	170.6725	-42.9877
37	0.0889	0.0045	-0.0428	0.0296	0.0045	0.0468	0.0184	0.0677	-0.0206	0.0084	0.0918	-0.1442	0.0431	0.1164	0.0652	0.1556	-0.0112	-0.0077	0.1001	-0.0392	0.1786	26.2783	169.9315	-12.5254
38	0.0012	-0.0015	-0.0018	0.0022	0.0017	0.0014	0.0147	0.0396	0.0308	-0.0343	0.0243	0.0043	0.0236	0.0172	-0	0.1609	-0.0269	-0.0007	0.1142	-0.0138	0.182	16.2393	168.2497	9.1676
39	0.5681	0.0191	-0.0176	0.2663	-0.0689	0.237	-0.0463	-0.2549	-0.179	-0.0579	-0.0364	-0.0415	0.0934	0.0278	-0.3466	0.0483	-0.0023	-0.0203	0.0878	0.0096	0.0554	19.0714	165.4318	40.6341
40	0.0243	-0.0031	-0.0168	0.0273	0.0076	0.0476	0.0143	0.1814	0.0117	-0.0109	-0.0389	0.001	0.0018	-0.0712	-0.0266	0.2295	-0.0015	-0.0254	0.6702	0.1232	0.0643	17.2898	179.3653	124.0687
41	0.0248	0.0045	0.0145	0.0009	0.0024	0.0088	0.0065	0.0343	0.0033	-0.0068	-0.0057	0.0075	-0.0165	-0.0211	-0.0039	0.187	-0.0298	-0.0168	0.4535	0.1137	0.1403	16.0655	181.281	141.174
42	0.0987	-0.0705	0.12	0.0786	-0.0517	0.2856	0.1084	0.1692	0.1176	0.0407	-0.0371	0.0399	-0.2522	-0.0631	0.0568	0.1669	-0.021	0.0034	0.2724	0.0918	0.1709	19.2052	188.704	160.4638

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 328:338)
2	X-RAY DIFFRACTION	2	(chain A and resid 339:437)
3	X-RAY DIFFRACTION	3	(chain A and resid 438:469)
4	X-RAY DIFFRACTION	4	(chain A and resid 470:569)
5	X-RAY DIFFRACTION	5	(chain A and resid 570:609)
6	X-RAY DIFFRACTION	6	(chain A and resid 610:622)
7	X-RAY DIFFRACTION	7	(chain A and resid 623:691)
8	X-RAY DIFFRACTION	8	(chain B and resid 328:337)
9	X-RAY DIFFRACTION	9	(chain B and resid 338:440)
10	X-RAY DIFFRACTION	10	(chain B and resid 441:514)
11	X-RAY DIFFRACTION	11	(chain B and resid 515:567)
12	X-RAY DIFFRACTION	12	(chain B and resid 568:592)
13	X-RAY DIFFRACTION	13	(chain B and resid 593:618)
14	X-RAY DIFFRACTION	14	(chain B and resid 619:691)
15	X-RAY DIFFRACTION	15	(chain C and resid 329:354)
16	X-RAY DIFFRACTION	16	(chain C and resid 355:438)
17	X-RAY DIFFRACTION	17	(chain C and resid 439:526)
18	X-RAY DIFFRACTION	18	(chain C and resid 527:556)
19	X-RAY DIFFRACTION	19	(chain C and resid 557:609)
20	X-RAY DIFFRACTION	20	(chain C and resid 610:621)
21	X-RAY DIFFRACTION	21	(chain C and resid 622:691)
22	X-RAY DIFFRACTION	22	(chain D and resid 328:341)
23	X-RAY DIFFRACTION	23	(chain D and resid 342:439)
24	X-RAY DIFFRACTION	24	(chain D and resid 440:525)
25	X-RAY DIFFRACTION	25	(chain D and resid 526:563)
26	X-RAY DIFFRACTION	26	(chain D and resid 564:581)
27	X-RAY DIFFRACTION	27	(chain D and resid 582:632)
28	X-RAY DIFFRACTION	28	(chain D and resid 633:691)
29	X-RAY DIFFRACTION	29	(chain E and resid 329:335)
30	X-RAY DIFFRACTION	30	(chain E and resid 336:438)
31	X-RAY DIFFRACTION	31	(chain E and resid 439:535)
32	X-RAY DIFFRACTION	32	(chain E and resid 536:567)
33	X-RAY DIFFRACTION	33	(chain E and resid 568:616)
34	X-RAY DIFFRACTION	34	(chain E and resid 617:621)
35	X-RAY DIFFRACTION	35	(chain E and resid 622:691)
36	X-RAY DIFFRACTION	36	(chain F and resid 329:348)
37	X-RAY DIFFRACTION	37	(chain F and resid 349:438)
38	X-RAY DIFFRACTION	38	(chain F and resid 439:448)
39	X-RAY DIFFRACTION	39	(chain F and resid 449:567)
40	X-RAY DIFFRACTION	40	(chain F and resid 568:609)
41	X-RAY DIFFRACTION	41	(chain F and resid 610:618)
42	X-RAY DIFFRACTION	42	(chain F and resid 619:691)

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