PDB-4ru4: Crystal structure of the tailspike protein gp49 from Pseudomonas ...

ID or keywords:

Entry

Database: PDB / ID: 4ru4

Title

Crystal structure of the tailspike protein gp49 from Pseudomonas phage LKA1

Components

tail spike protein gp49

Keywords

STRUCTURAL PROTEIN / Tail spike protein / Baseplate / Phage LKA1 / Lyase

Function / homology

Bacteriophage T7 tail fibre protein / Phage T7 tail fibre protein / virus tail, fiber / symbiont entry into host cell via disruption of host cell envelope / Parallel beta-helix repeat / Parallel beta-helix repeats / Pectin lyase fold/virulence factor / virion attachment to host cell / Putative tail fiber protein

Function and homology information

Biological species

Pseudomonas phage LKA1 (virus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.903 Å

Authors

Browning, C. / Shneider, M.M. / Leiman, P.G.

Citation

Journal: Sci Rep / Year: 2017
Title: The O-specific polysaccharide lyase from the phage LKA1 tailspike reduces Pseudomonas virulence.
Authors: Olszak, T. / Shneider, M.M. / Latka, A. / Maciejewska, B. / Browning, C. / Sycheva, L.V. / Cornelissen, A. / Danis-Wlodarczyk, K. / Senchenkova, S.N. / Shashkov, A.S. / Gula, G. / Arabski, M. ...

History

Deposition	Nov 18, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 18, 2015	Provider: repository / Type: Initial release
Revision 1.1	Nov 22, 2017	Group: Advisory / Refinement description / Category: pdbx_unobs_or_zero_occ_atoms / software / Item: _software.name
Revision 1.2	Feb 21, 2018	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.pdbx_database_id_DOI / _citation.title / _citation.year
Revision 1.3	Apr 18, 2018	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp / citation ...chem_comp / citation / entity / pdbx_entity_nonpoly Item: _chem_comp.name / _citation.page_first ..._chem_comp.name / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _entity.pdbx_description / _pdbx_entity_nonpoly.name
Revision 1.4	Feb 28, 2024	Group: Advisory / Data collection ...Advisory / Data collection / Database references / Derived calculations / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / entity / pdbx_entity_nonpoly / pdbx_struct_conn_angle / pdbx_unobs_or_zero_occ_atoms / struct_conn / struct_site Item: _chem_comp.name / _database_2.pdbx_DOI ..._chem_comp.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _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_alt_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_alt_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.pdbx_ptnr1_label_alt_id / _struct_conn.pdbx_ptnr2_label_alt_id / _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 / _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	4ru4.cif.gz	1.4 MB	Display	PDBx/mmCIF format
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Validation report

Summary document	4ru4_validation.pdf.gz	478.9 KB	Display	wwPDB validaton report
Full document	4ru4_full_validation.pdf.gz	491.3 KB	Display
Data in XML	4ru4_validation.xml.gz	171.8 KB	Display
Data in CIF	4ru4_validation.cif.gz	276.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ru/4ru4 ftp://data.pdbj.org/pub/pdb/validation_reports/ru/4ru4	HTTPS FTP

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Related structure data

Related structure data	4ru5C C: citing same article (ref.)
Similar structure data	4y9v-1 4ru5-d 4asi-3 3cct-d 5nqd-1 4aay-1 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 spike protein gp49

B: tail spike protein gp49

C: tail spike protein gp49

D: tail spike protein gp49

E: tail spike protein gp49

F: tail spike protein gp49

hetero molecules

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

1

A: tail spike protein gp49

B: tail spike protein gp49

C: tail spike protein gp49

hetero molecules

defined by author&software
188 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: tail spike protein gp49

E: tail spike protein gp49

F: tail spike protein gp49

hetero molecules

defined by author&software
188 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	114.400, 148.234, 117.582
Angle α, β, γ (deg.)	90.00, 90.85, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	tail spike protein gp49 / Putative tail fiber protein Mass: 62358.176 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas phage LKA1 (virus) / Gene: gp49, PPLKA1_gp49 Plasmid: pEE3, pET-23 derivative (TEV cleavage site after His-tag) Production host: Escherichia coli (E. coli) / Strain (production host): B834/DE3 / References: UniProt: Q0E5W5
#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 18 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Chemical	... ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: Na
#4: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Ca
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 5661 / 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: 2.66 Å³/Da / Density % sol: 53.83 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 3.5 Details: 8% PEG 6000, 0.8M NaCl, 0.1M Na acetate pH 3.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Sep 4, 2012
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: 1.9→49.57 Å / Num. all: 293971 / Num. obs: 304934 / % possible obs: 99.6 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 2 / Redundancy: 4.8 % / R_merge(I) obs: 0.113 / R_sym value: 0.143 / Net I/σ(I): 10.6
Reflection shell	Resolution: 1.9→2.01 Å / Redundancy: 4.8 % / R_merge(I) obs: 0.457 / Mean I/σ(I) obs: 3.4 / Num. unique all: 43806 / R_sym value: 0.578 / % possible all: 98.2

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Processing

Software

Name	Version	Classification
RemDAq		data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.8.2_1309)	refinement
XDS		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.903→19.992 Å / SU ML: 0.16 / σ(F): 2.01 / Phase error: 15.52 / Stereochemistry target values: Engh & Huber

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1737	15245	5 %	Random
R_work	0.1293	-	-	-
all	0.1315	304934	-	-
obs	0.1315	304850	99.75 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.903→19.992 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25738	0	101	5661	31500

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.014	27253
X-RAY DIFFRACTION	f_angle_d	1.333	37414
X-RAY DIFFRACTION	f_dihedral_angle_d	11.58	9485
X-RAY DIFFRACTION	f_chiral_restr	0.095	4377
X-RAY DIFFRACTION	f_plane_restr	0.006	4956

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 (%)
1.903-1.9246	0.2295	483	0.1789	9173	X-RAY DIFFRACTION	95
1.9246-1.9472	0.2015	507	0.1641	9647	X-RAY DIFFRACTION	100
1.9472-1.9709	0.2091	508	0.1647	9643	X-RAY DIFFRACTION	100
1.9709-1.9958	0.2143	506	0.1626	9622	X-RAY DIFFRACTION	100
1.9958-2.0221	0.2074	507	0.1573	9619	X-RAY DIFFRACTION	100
2.0221-2.0498	0.1923	507	0.1523	9639	X-RAY DIFFRACTION	100
2.0498-2.079	0.2184	510	0.1536	9702	X-RAY DIFFRACTION	100
2.079-2.11	0.1989	506	0.1498	9610	X-RAY DIFFRACTION	100
2.11-2.1429	0.2056	509	0.1482	9676	X-RAY DIFFRACTION	100
2.1429-2.178	0.1878	509	0.1415	9660	X-RAY DIFFRACTION	100
2.178-2.2155	0.1968	506	0.1378	9610	X-RAY DIFFRACTION	100
2.2155-2.2558	0.2007	509	0.1448	9676	X-RAY DIFFRACTION	100
2.2558-2.2991	0.2019	506	0.1389	9602	X-RAY DIFFRACTION	100
2.2991-2.346	0.1901	508	0.1353	9657	X-RAY DIFFRACTION	100
2.346-2.3969	0.1846	512	0.1316	9722	X-RAY DIFFRACTION	100
2.3969-2.4526	0.1992	506	0.1347	9611	X-RAY DIFFRACTION	100
2.4526-2.5138	0.1971	507	0.1294	9631	X-RAY DIFFRACTION	100
2.5138-2.5816	0.1768	509	0.1277	9674	X-RAY DIFFRACTION	100
2.5816-2.6574	0.1763	509	0.1312	9680	X-RAY DIFFRACTION	100
2.6574-2.743	0.1836	510	0.127	9678	X-RAY DIFFRACTION	100
2.743-2.8407	0.1686	509	0.1238	9676	X-RAY DIFFRACTION	100
2.8407-2.9541	0.171	510	0.1215	9682	X-RAY DIFFRACTION	100
2.9541-3.0881	0.1669	509	0.1201	9677	X-RAY DIFFRACTION	100
3.0881-3.2503	0.1669	510	0.1226	9686	X-RAY DIFFRACTION	100
3.2503-3.453	0.1532	510	0.1189	9698	X-RAY DIFFRACTION	100
3.453-3.718	0.1583	509	0.1221	9672	X-RAY DIFFRACTION	100
3.718-4.0893	0.1477	512	0.1109	9721	X-RAY DIFFRACTION	100
4.0893-4.6744	0.1179	511	0.0943	9694	X-RAY DIFFRACTION	100
4.6744-5.8645	0.1359	513	0.104	9735	X-RAY DIFFRACTION	100
5.8645-19.9933	0.1546	518	0.1367	9832	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	0.0149	0.0166	-0.0112	0.0401	-0.0622	0.1379	-0.0524	-0.105	0.028	0.0227	0.0557	-0.0475	-0.0082	-0.1239	-0.0009	0.0816	0.0526	-0.0184	0.1889	-0.0168	0.0882	38.926	19.6628	55.0782
2	0.0254	-0.0239	0.0249	0.0208	-0.0226	0.0212	-0.0512	-0.0444	0.0335	-0.0248	-0.0006	0.0229	-0.0806	-0.0612	0	0.0867	0.0228	-0.0223	0.12	-0.0144	0.0824	48.806	17.9883	54.4742
3	0.0741	-0.0071	0.0678	0.0815	0.0106	0.0964	0.0351	0.094	0.0113	-0.0478	-0.0284	-0.0037	-0.0591	-0.0222	0.0062	0.103	0.0194	-0.0008	0.1036	0.0047	0.0456	73.9972	15.8936	45.3069
4	0.0163	-0.0118	-0.0142	0.0763	-0.0184	0.0329	0.054	0.0594	-0.0548	0.0126	-0.0681	0.0407	-0.0149	-0.0064	-0.0516	0.06	-0.0014	-0.0168	0.0687	-0.0254	0.0608	67.7772	5.6719	57.1311
5	0.1561	-0.1001	0.0013	0.074	-0.0229	0.0293	0.0208	0.0772	-0.0807	-0.005	-0.0104	0.0516	0.0195	0.0175	0.0594	0.0753	0.005	-0.0053	0.066	-0.0213	0.0734	86.464	-8.7744	59.3682
6	0.0393	-0.0272	-0.0431	0.0121	0.0216	0.0456	0.0312	-0.0092	-0.0638	-0.0589	-0.0351	0.002	0.0691	0.0193	-0.0805	0.0761	0.0293	0.0006	0.0805	0.0024	0.0874	114.7186	-22.9275	71.3923
7	0.1115	-0.055	-0.0676	0.048	0.0185	0.0515	0.0531	-0.0076	0.1074	0.0059	0.0353	-0.0287	-0.049	-0.011	0.1646	0.1349	0.0723	0.0797	0.1089	0.0423	0.135	44.4842	28.6651	90.9121
8	0.0291	-0.0019	-0.0048	0.0023	0.005	0.0062	0.0487	0.0672	-0.0017	0.0425	0.0148	-0.0081	-0.0426	-0.0833	0.0319	0.089	0.0194	0.0362	0.1165	0.0028	0.1193	50.5671	21.5158	88.3161
9	0.1144	-0.0224	-0.0301	0.0774	-0.0107	0.0917	-0.0219	-0.0339	-0.1009	-0.0111	0.0208	0.1363	0.0208	-0.0311	-0.0023	0.0639	-0.0048	0.0132	0.0482	0.0107	0.1197	61.1539	-3.02	82.7079
10	0.1396	-0.0422	0.0725	0.0518	-0.0015	0.0443	-0.0454	-0.0552	-0.0329	0.0412	0.0355	0.0273	-0.0051	-0.0277	0.0022	0.0899	0.0033	0.0162	0.0591	-0.0029	0.0637	73.203	8.7214	86.5451
11	0.1441	-0.0696	-0.0493	0.0463	0.0178	0.0361	-0.0752	-0.0616	-0.0231	0.0538	0.0469	0.0081	0.0177	-0.0051	-0.0388	0.0846	0.0156	-0.0015	0.0781	-0.0034	0.0598	94.0344	0.5966	89.0724
12	0.0428	-0.0629	-0.002	0.082	-0.0175	0.0234	-0.0291	-0.0479	-0.0252	0.0045	0.0106	-0.0446	0.0136	0.0586	-0.0628	0.0585	0.0238	0.0137	0.1065	0.0009	0.0793	119.2039	-10.9156	80.9334
13	0.0209	-0.0005	-0.0476	0.0001	0.0002	0.1172	0.0146	0.0236	0.1247	-0.0464	0.0278	0.0667	-0.0635	-0.0507	0.0978	0.1734	0.057	-0.1126	0.1046	-0.0006	0.3408	58.5844	49.728	63.8384
14	0.0617	0.0092	0.0526	0.0041	0.0105	0.0474	-0.0552	-0.0159	0.1109	-0.036	0.005	0.0996	-0.0762	-0.0218	-0.0948	0.1434	0.0577	-0.0466	0.0816	-0.0009	0.1711	65.5144	43.8133	67.6973
15	0.0664	-0.0319	-0.0419	0.1456	0.0278	0.0279	-0.0275	-0.0424	0.0734	0.005	0.0274	-0.0505	-0.0342	0.0231	0.0606	0.0887	0.0091	-0.023	0.0504	-0.0225	0.0786	85.2688	33.6955	83.8719
16	0.102	-0.0576	-0.0313	0.0322	0.0042	0.0698	-0.0157	0.0109	0.0567	-0.0045	0.0311	-0.0306	-0.0002	-0.0125	0.0184	0.0882	-0.0052	-0.016	0.0603	-0.0016	0.0699	85.8366	27.3457	67.7278
17	0.1961	-0.1283	0.0418	0.1609	0.0283	0.0751	0.0199	0.0379	0.0806	-0.0175	-0.0182	-0.0779	0.0257	0.0378	-0.0221	0.0672	0.003	0.0124	0.0672	-0.0066	0.0668	106.689	13.1598	64.2612
18	0.0512	0.0219	0.0029	0.0222	0.0066	0.0051	0.0359	0.043	-0.0186	-0.0827	-0.0219	-0.0387	0.0392	0.0664	0.0293	0.1144	0.0502	0.0165	0.0991	-0.0062	0.1044	125.643	-15.8081	62.3472
19	0.1012	0.0482	0.0448	0.0601	-0.0323	0.0981	0.098	-0.0268	-0.1022	0.0427	0.0138	-0.0232	0.0832	-0.0135	0.2348	0.1245	-0.0562	-0.0826	0.1061	0.0382	0.1105	44.6409	58.8589	84.9509
20	0.0331	0.0117	0.0089	0.0037	0.0016	0.0059	0.0576	-0.0533	-0.0112	-0.0205	0.0371	-0.0295	0.0636	-0.1183	0.0151	0.0928	-0.016	-0.0232	0.1028	0.0047	0.1192	50.347	66.0782	87.8755
21	0.1433	-0.0014	0.0488	0.0298	-0.0555	0.111	0.0068	0.0244	0.0756	0.0142	0.0181	0.1214	-0.0357	-0.0331	0.11	0.0682	0.0161	0.0112	0.052	0.0079	0.1212	60.6016	90.3796	93.5417
22	0.0687	0.0287	-0.0073	0.0285	0.0125	0.0095	-0.0389	0.0178	0.0303	-0.0328	0.0202	0.0497	0.0314	0.0246	-0	0.0825	0.0024	-0.0122	0.0512	-0.0018	0.0689	68.728	75.6699	89.2811
23	0.1713	0.0695	0.0625	0.068	-0.0369	0.1195	-0.0379	0.0597	0.0313	-0.0346	0.0234	-0.0149	-0.0368	0.0373	-0.0093	0.0846	-0.0043	-0.0003	0.0768	-0.0059	0.0786	90.8912	87.9907	89.9278
24	0.0193	-0.0219	-0.0102	0.0318	0.0063	0.0086	0.0101	0.0024	-0.0134	-0.0037	-0.063	-0.1284	-0.0165	0.1111	-0.1124	0.0579	-0.0509	-0.0108	0.1802	0.0384	0.1336	127.2692	100.1662	100.7216
25	0.0013	0.0041	-0.0052	0.0424	-0.0137	0.0699	-0.0247	0.1222	-0.0153	0.0064	0.0301	-0.0068	0.0085	-0.0911	0.0053	0.0911	-0.0565	0.0302	0.1794	-0.0253	0.0891	38.6476	67.101	120.6398
26	0.0251	0.0218	-0.0198	0.0199	-0.0128	0.014	-0.0203	0.0823	-0.0262	0.0348	0.001	0.035	0.0071	-0.0466	-0.0011	0.0876	-0.0256	0.027	0.1397	-0.0081	0.0908	47.6433	69.6507	121.3707
27	0.0831	0.0302	-0.0545	0.085	0.0315	0.0746	0.0636	-0.0888	-0.0199	0.0684	-0.0424	-0.0039	0.0242	-0.0347	0.0168	0.1155	-0.0373	0.0134	0.1181	0.0094	0.0652	72.3036	72.1312	131.6306
28	0.0337	0.0068	0.0329	0.0861	-0.0515	0.0745	0.072	-0.0871	0.0616	-0.014	-0.0473	0.0184	0.0074	-0.0249	0.0375	0.0763	-0.0054	0.0235	0.0955	-0.024	0.0835	64.5587	81.2672	119.2835
29	0.1335	0.054	-0.0195	0.0481	0.0405	0.0818	0.0419	-0.0872	0.0726	0.0386	-0.0296	0.0564	-0.036	0.0502	0.0325	0.0871	-0.0168	0.0197	0.0713	-0.0171	0.0713	82.1054	94.2352	117.4478
30	0.059	-0.0164	0.0504	0.0048	-0.0247	0.0395	0.0755	-0.0706	0.0752	0.0678	-0.0661	0.0016	-0.0919	0.0816	-0.0686	0.1233	-0.0642	0.021	0.1229	-0.0115	0.0988	111.6785	109.7186	108.8876
31	0.006	0.0066	0.0086	0.0097	0.0107	0.0138	0.0041	-0.0125	-0.1035	0.0641	-0.015	0.0587	0.0528	-0.0114	0.0141	0.1664	-0.0529	0.072	0.1231	0.0206	0.4108	58.0333	37.94	112.5063
32	0.0585	0.0109	-0.0407	0.0033	-0.006	0.0296	-0.0677	0.0214	-0.1225	-0.011	0.0381	0.118	0.0646	-0.0239	-0.0554	0.1077	-0.0451	0.0185	0.0783	0.0034	0.2007	64.8266	43.7706	108.9516
33	0.0688	-0.0153	0.047	0.1764	0.0265	0.046	0.0079	0.046	-0.0787	-0.0216	0.0045	-0.034	0.0452	0.0119	0.0922	0.0692	0.003	-0.0017	0.0473	-0.0249	0.0995	84.9272	53.9725	93.5913
34	0.0481	0.0328	0.0097	0.022	0.0046	0.0241	0.0127	-0.0273	-0.0684	0.0054	0.02	-0.014	0.0221	-0.0171	0.0036	0.0721	0.0082	0.0038	0.068	0.0095	0.0869	82.6183	57.8561	109.7444
35	0.069	0.0439	-0.0181	0.0424	0.0044	0.0206	0.0288	-0.0332	-0.1091	0.0029	-0.037	-0.0571	-0.0119	0.0253	-0.0025	0.0755	-0.0014	-0.0089	0.0844	0.0058	0.0892	97.8657	68.6134	112.4089
36	0.0445	0.0296	-0.0314	0.1362	-0.0294	0.0331	0.0272	-0.0668	-0.0214	0.0316	-0.032	-0.1443	-0.0263	0.0632	-0.0036	0.0788	-0.0142	-0.0133	0.107	0.0037	0.1002	107.6054	75.9029	113.0722
37	0.039	0.0073	-0.0707	0.0322	-0.024	0.1159	0.059	-0.0919	-0.0618	0.1243	-0.0738	-0.0924	-0.0806	0.1712	-0.0322	0.1303	-0.1188	-0.0519	0.1699	0.0138	0.1064	121.6004	99.3751	115.6042

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 14 through 44 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 45 through 93 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 94 through 214 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 215 through 324 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 325 through 487 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 488 through 602 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 13 through 44 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 45 through 93 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 94 through 214 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 215 through 359 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 360 through 469 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 470 through 602 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 14 through 44 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 45 through 93 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 94 through 214 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 215 through 359 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 360 through 514 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 515 through 602 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 13 through 44 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 45 through 93 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 94 through 214 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 215 through 298 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 299 through 514 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 515 through 602 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 13 through 44 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 45 through 93 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 94 through 214 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 215 through 298 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 299 through 469 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 470 through 602 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 13 through 44 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 45 through 93 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 94 through 214 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 215 through 324 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 325 through 419 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 420 through 487 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 488 through 602 )

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