PDB-5ofx: Plla lectin, trisaccharide complex

ID or keywords:

Entry

Database: PDB / ID: 5ofx

Title

Plla lectin, trisaccharide complex

Components

PllA

Keywords

SUGAR BINDING PROTEIN / PllA / Complex / Lectin / carbohydrate

Function / homology

Function and homology information

carbohydrate binding / metal ion binding
Similarity search - Function

Biological species

Photorhabdus luminescens subsp. laumondii (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.75 Å

Authors

Koehnke, J. / Sikandar, A.

Funding support

Germany, 1items

Citation

Journal: J. Biol. Chem. / Year: 2017
Title: Photorhabdus luminescens lectin A (PllA): A new probe for detecting alpha-galactoside-terminating glycoconjugates.
Authors: Beshr, G. / Sikandar, A. / Jemiller, E.M. / Klymiuk, N. / Hauck, D. / Wagner, S. / Wolf, E. / Koehnke, J. / Titz, A.

History

Deposition	Jul 11, 2017	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Oct 4, 2017	Provider: repository / Type: Initial release
Revision 1.1	Oct 11, 2017	Group: Database references / Category: citation / citation_author Item: _citation.journal_abbrev / _citation.pdbx_database_id_PubMed ..._citation.journal_abbrev / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.2	Dec 13, 2017	Group: Database references / Structure summary / Category: citation / entity Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title / _entity.pdbx_description
Revision 2.0	Jul 29, 2020	Group: Advisory / Atomic model ...Advisory / Atomic model / Author supporting evidence / Data collection / Derived calculations / Non-polymer description / Structure summary Category: atom_site / chem_comp ...atom_site / chem_comp / entity / entity_name_com / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_instance_feature / pdbx_entity_nonpoly / pdbx_molecule_features / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_struct_conn_angle / pdbx_validate_close_contact / struct_asym / struct_conn / struct_conn_type / struct_site / struct_site_gen Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.formula / _chem_comp.formula_weight / _chem_comp.id / _chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.type / _entity.formula_weight / _entity.pdbx_description / _entity.src_method / _entity.type / _pdbx_struct_assembly_gen.asym_id_list / _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.ptnr2_label_asym_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_validate_close_contact.auth_asym_id_1 / _pdbx_validate_close_contact.auth_comp_id_1 / _pdbx_validate_close_contact.auth_seq_id_1 / _struct_asym.entity_id Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1	Jan 17, 2024	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

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Data in CIF	5ofx_validation.cif.gz	74.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/of/5ofx ftp://data.pdbj.org/pub/pdb/validation_reports/of/5ofx	HTTPS FTP

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Related structure data

Related structure data	5oduC 5ofiC 5ofzC 1l7lS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5ofz-3 5ofz-2 5ofz-1 5ofz-4 2lqr-d 3qp3-1 5s9f-d 5xf0-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

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: PllA

B: PllA

C: PllA

D: PllA

E: PllA

F: PllA

G: PllA

H: PllA

hetero molecules

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

1

A: PllA

hetero molecules

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

2

B: PllA

hetero molecules

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

3

C: PllA

hetero molecules

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

4

D: PllA

hetero molecules

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

5

E: PllA

hetero molecules

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

6

E: PllA

hetero molecules

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

7

F: PllA

hetero molecules

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

8

G: PllA

hetero molecules

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

9

H: PllA

hetero molecules

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

Unit cell

Length a, b, c (Å)	58.979, 62.998, 75.860
Angle α, β, γ (deg.)	101.15, 112.79, 94.44
Int Tables number	1
Space group name H-M	P1

#1: Protein

PllA / PllA

Mass: 12969.544 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Details: PllA
Source: (gene. exp.)

Photorhabdus luminescens subsp. laumondii (strain DSM 15139 / CIP 105565 / TT01) (bacteria)
Strain: DSM 15139 / CIP 105565 / TT01 / Gene: plu2096 / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q7N561

#2: Polysaccharide

alpha-D-galactopyranose-(1-6)-alpha-D-glucopyranose-(1-2)-beta-D-fructofuranose / raffinose

Type: oligosaccharide, Oligosaccharide / Class: Nutrient / Mass: 504.438 Da / Num. of mol.: 7
Source method: isolated from a genetically manipulated source
Details: oligosaccharide with reducing-end-to-reducing-end glycosidic bond
References: raffinose

Descriptor	Type	Program
DGalpa1-6DGlcpa1-2DFrufb	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/3,3,2/[ha122h-2b_2-5][a2122h-1a_1-5][a2112h-1a_1-5]/1-2-3/a2-b1_b6-c1	WURCS	PDB2Glycan 1.1.0
[][b-D-Fruf]{[(2+1)][a-D-Glcp]{[(6+1)][a-D-Galp]{}}}	LINUCS	PDB-CARE

#3: Chemical

ChemComp-CA / CALCIUM ION

Mass: 40.078 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Ca

#4: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 1239 / 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: 2.42 Å³/Da / Density % sol: 49.22 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / Details: 0.2 M Magnesium acetate, 20 % w/v PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.976251 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Nov 7, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.976251 Å / Relative weight: 1
Reflection	Resolution: 1.75→44.09 Å / Num. obs: 89118 / % possible obs: 90.73 % / Redundancy: 6.1 % / R_merge(I) obs: 0.163 / Net I/σ(I): 8.1
Reflection shell	Resolution: 1.75→1.84 Å / Redundancy: 6 % / R_merge(I) obs: 0.773 / Mean I/σ(I) obs: 2 / Num. measured obs: 79849 / Num. unique all: 13216 / CC_1/2: 0.774 / R_pim(I) all: 0.34 / R_rim(I) all: 0.846 / % possible all: 91.9

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Processing

Software

Name	Version	Classification
PHENIX	(1.11.1_2575: ???)	refinement
XDS		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1L7L

1l7l

Resolution: 1.75→44.09 Å / SU ML: 0.17 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 20.48 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2057	4457	5 %
R_work	0.175	-	-
obs	0.1766	89089	90.73 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.75→44.09 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7264	0	246	1239	8749

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	7692
X-RAY DIFFRACTION	f_angle_d	0.738	10538
X-RAY DIFFRACTION	f_dihedral_angle_d	10.315	4392
X-RAY DIFFRACTION	f_chiral_restr	0.055	1234
X-RAY DIFFRACTION	f_plane_restr	0.005	1344

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 (%)
1.75-1.7699	0.2257	138	0.243	2873	X-RAY DIFFRACTION	92
1.7699-1.7907	0.2767	144	0.2446	2873	X-RAY DIFFRACTION	92
1.7907-1.8125	0.3014	146	0.2371	2864	X-RAY DIFFRACTION	92
1.8125-1.8355	0.2829	151	0.2416	2799	X-RAY DIFFRACTION	91
1.8355-1.8596	0.2636	146	0.2308	2895	X-RAY DIFFRACTION	92
1.8596-1.8851	0.2525	148	0.219	2802	X-RAY DIFFRACTION	91
1.8851-1.9121	0.2214	144	0.2133	2845	X-RAY DIFFRACTION	91
1.9121-1.9406	0.2321	127	0.2049	2807	X-RAY DIFFRACTION	90
1.9406-1.9709	0.2246	142	0.1973	2765	X-RAY DIFFRACTION	89
1.9709-2.0032	0.1996	155	0.1925	2694	X-RAY DIFFRACTION	88
2.0032-2.0378	0.2121	156	0.187	2700	X-RAY DIFFRACTION	86
2.0378-2.0748	0.2152	124	0.1747	2393	X-RAY DIFFRACTION	78
2.0748-2.1147	0.2066	153	0.1773	2687	X-RAY DIFFRACTION	86
2.1147-2.1579	0.2027	168	0.1724	2917	X-RAY DIFFRACTION	94
2.1579-2.2048	0.2109	151	0.1713	2892	X-RAY DIFFRACTION	94
2.2048-2.2561	0.2434	169	0.1692	2930	X-RAY DIFFRACTION	94
2.2561-2.3125	0.2003	158	0.17	2916	X-RAY DIFFRACTION	94
2.3125-2.375	0.2116	174	0.1758	2886	X-RAY DIFFRACTION	94
2.375-2.4449	0.1865	162	0.175	2913	X-RAY DIFFRACTION	93
2.4449-2.5238	0.2219	138	0.1687	2877	X-RAY DIFFRACTION	93
2.5238-2.614	0.2131	165	0.168	2847	X-RAY DIFFRACTION	92
2.614-2.7187	0.2059	156	0.168	2772	X-RAY DIFFRACTION	90
2.7187-2.8424	0.2	129	0.1675	2758	X-RAY DIFFRACTION	88
2.8424-2.9922	0.2128	112	0.1703	2477	X-RAY DIFFRACTION	79
2.9922-3.1796	0.1825	158	0.1673	2907	X-RAY DIFFRACTION	94
3.1796-3.425	0.1838	185	0.157	2958	X-RAY DIFFRACTION	96
3.425-3.7696	0.1756	142	0.1485	2982	X-RAY DIFFRACTION	96
3.7696-4.3146	0.1576	131	0.1501	2941	X-RAY DIFFRACTION	94
4.3146-5.4344	0.1849	144	0.1442	2774	X-RAY DIFFRACTION	89
5.4344-44.1078	0.2308	141	0.2014	2888	X-RAY DIFFRACTION	93

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	5.1135	-3.2811	-4.2116	7.1568	5.946	5.7008	-0.1285	0.0258	-0.2349	0.0809	-0.0818	-0.0601	0.2619	0.2418	-0.053	0.1053	0.0104	-0.0008	0.0716	0.0013	0.1289	-23.8153	-101.8393	-81.569
2	3.5181	1.8689	2.6971	5.1574	1.0701	7.7975	0.1805	-0.2975	-0.9675	-0.3496	0.4583	-0.6115	0.9209	0.3126	-0.452	0.1221	0.0094	-0.029	0.1797	-0.0211	0.2995	-19.0354	-103.7018	-83.1038
3	0.6002	-0.1481	-0.1252	1.1368	-0.1535	1.7146	0.0634	0.0174	-0.0385	-0.0712	-0.0295	-0.0163	0.0906	-0.0049	-0.0282	0.0728	-0.0074	-0.0159	0.0904	-0.0005	0.0994	-24.7869	-100.3762	-79.7818
4	1.5383	0.1767	-1.1489	1.8641	-2.5252	3.6502	0.0438	0.0662	0.0184	-0.0418	0.091	0.1726	0.0251	-0.52	-0.1766	0.0951	-0.0024	-0.0086	0.1196	-0.0037	0.1131	-33.0628	-95.5971	-83.2248
5	5.1444	4.9227	-5.6893	4.8956	-5.608	6.4277	-0.4966	0.0743	-0.1055	-0.5108	0.2783	-0.1332	0.9938	0.0115	0.3491	0.2194	0.0346	0.0215	0.1425	0.0231	0.1474	-20.8398	-97.5297	-105.1778
6	2.8593	1.1711	-2.3958	4.6438	0.5409	2.5668	-0.1004	0.449	-0.3165	-0.2385	0.0238	-0.0712	0.1042	-0.4511	0.0973	0.1189	0.0247	0.0087	0.1887	-0.0347	0.2125	-82.0674	-67.5338	-111.2841
7	1.5335	-0.4285	-0.1965	1.1268	-0.9316	6.1183	0.1467	0.0203	-0.5387	0.1015	0.3133	-0.2412	0.4818	0.5957	-0.3721	0.1759	0.0811	-0.0393	0.2758	-0.0581	0.2399	-73.664	-66.8295	-104.5763
8	0.2589	0.4137	-0.5343	6.5645	-5.3394	5.3789	-0.0117	0.0532	-0.0748	-0.6651	0.0061	-0.3606	0.1991	0.5788	0.0921	0.1295	-0.0083	0.0183	0.3779	-0.0763	0.1673	-73.5434	-58.6725	-121.6812
9	1.6712	0.0579	-0.092	1.9256	-0.9876	0.7171	-0.0634	0.0496	-0.1994	0.0755	-0.0207	-0.0207	0.1396	0.1482	0.0517	0.11	0.0071	0.0118	0.0817	-0.0034	0.1158	-85.7358	-60.3156	-106.1545
10	5.1375	0.2639	-0.5004	3.5582	-0.5829	3.3546	-0.0577	-0.4066	-0.1504	0.8737	0.0356	0.0191	0.4441	0.2809	-0.0387	0.2886	0.0188	0.0067	0.1559	0.0163	0.105	-83.711	-59.0257	-91.6328
11	4.2151	-1.5151	-1.0538	1.7397	2.18	3.637	0.027	-0.2618	0.3908	0.096	0.3223	-0.3869	-0.2777	0.7417	-0.3027	0.1295	-0.0237	-0.0066	0.1804	-0.0298	0.1709	-79.8046	-52.1556	-93.811
12	6.2635	0.1782	-4.774	3.8127	0.2053	4.6659	0.0584	-0.3101	0.0773	0.1872	0.1725	-0.5535	-0.1954	0.983	-0.1893	0.139	-0.0423	-0.0238	0.3245	-0.0326	0.2031	-72.3072	-55.9472	-109.001
13	0.5781	-0.0516	-0.185	0.7461	-0.2177	1.8821	0.0518	0.2936	-0.0391	0.0632	-0.0063	-0.0174	-0.3023	0.0451	-0.0001	0.1083	-0.0337	0.0056	0.1342	-0.0049	0.1031	-83.1061	-53.4693	-114.053
14	3.1304	-1.5249	0.3254	2.9699	-2.6277	3.5171	-0.0134	0.0565	-0.0024	-0.3492	-0.1492	-0.6028	0.2279	0.8418	0.0286	0.1437	-0.0332	0.0233	0.3828	-0.0095	0.1837	-70.1297	-57.6557	-117.7252
15	1.0283	-0.2927	0.5127	1.3405	-0.2849	1.9842	0.0029	-0.0482	-0.0886	0.2383	0.1862	-0.1838	0.1331	0.454	-0.016	0.1447	0.0288	-0.0458	0.2336	-0.0026	0.1636	-73.8537	-61.7163	-98.7052
16	1.3534	-0.7669	1.1127	3.5917	-3.6918	3.9016	0.0977	0.0189	-0.2523	0.0378	0.3962	0.336	0.2181	-0.4699	-0.4299	0.1055	0.0009	0.0125	0.1345	-0.0069	0.1601	-84.1024	-63.5656	-110.6228
17	1.5932	-2.4374	3.2592	7.0766	-7.0705	9.3025	0.0678	0.3531	0.0804	-0.1097	-0.3375	-0.2801	-0.1032	0.6438	0.4185	0.1421	0.0015	0.0179	0.2816	-0.0194	0.168	-75.994	-52.757	-131.8217
18	2.8403	0.1946	1.1463	1.296	0.0602	1.0351	-0.1682	0.4062	0.1151	-0.5097	0.1261	-0.1972	-0.6849	0.6674	-0.1799	0.3356	-0.1133	0.0923	0.1738	-0.0108	0.1982	-22.9224	-76.2327	-84.2767
19	1.1097	0.0997	2.1939	0.0393	0.0169	5.7443	-0.3884	0.1511	0.4098	-0.7401	0.1767	-0.1376	-1.1414	0.2884	-0.1196	0.4906	-0.0126	-0.0215	0.1279	0.0086	0.2043	-27.4504	-69.1601	-77.7326
20	1.4513	-0.1987	1.0029	0.8381	0.111	2.2058	-0.0407	0.0155	0.0569	-0.2165	-0.051	0.0023	-0.7115	-0.1256	0.0916	0.2412	0.0556	-0.0137	0.1016	-0.0134	0.1105	-30.6332	-78.9761	-85.1378
21	3.1073	0.7634	1.3759	3.6839	1.7123	5.4064	-0.005	-0.3792	0.0888	0.3211	-0.0589	-0.1122	0.0245	-0.2536	-0.0472	0.1088	0.0226	-0.005	0.118	-0.0205	0.0998	-29.0996	-81.5255	-64.519
22	1.3022	1.4679	-1.123	3.5546	-1.0365	3.1877	0.0725	0.046	0.0558	0.2742	-0.2312	0.3914	-0.2606	-0.8692	0.0621	0.1374	0.0485	0.0076	0.2648	-0.0681	0.173	-37.2264	-81.2125	-66.54
23	2.6359	-2.826	2.5964	3.4632	-1.971	4.2368	-0.1668	0.0471	-0.0847	-0.0919	-0.113	0.134	-0.8653	-0.581	0.0285	0.264	0.2683	-0.1301	-0.2439	0.0079	0.2019	-35.0139	-74.2094	-81.0962
24	3.5927	-1.5313	0.6558	2.2014	-1.7718	1.5572	-0.1295	-0.377	0.2956	0.1225	0.2458	0.2824	-0.631	-0.4569	-0.0919	0.3098	0.1898	-0.0523	0.242	-0.039	0.1478	-39.9883	-72.26	-82.5604
25	0.805	-0.1784	-0.0394	0.1391	0.3407	0.6508	-0.0176	-0.0011	0.1497	-0.2571	-0.1452	0.0323	-0.5255	-0.3448	0.1496	0.2612	0.0822	-0.0546	0.1333	-0.0105	0.1268	-33.724	-75.3755	-79.5154
26	1.3923	0.1407	1.4217	0.9796	1.5183	3.4707	0.1778	0.058	-0.0804	-0.1904	0.1619	-0.1987	0.0307	0.3211	-0.217	0.198	-0.0159	0.0166	0.0964	0.0063	0.1334	-25.5609	-80.0143	-83.4545
27	5.3971	6.1338	3.2079	7.6568	4.7129	4.8951	-0.4277	0.2447	0.4623	-0.0598	0.0118	0.4144	-1.0245	-0.2535	0.395	0.2766	0.1228	-0.0132	0.1728	-0.0077	0.1625	-39.2034	-78.507	-104.6014
28	2.1607	0.1422	-1.6452	1.1669	-0.5449	6.0715	0.0331	0.1091	0.201	0.3031	0.0571	0.1371	-0.44	-0.4808	-0.1061	0.1544	0.0598	0.0365	0.14	-0.0034	0.1994	-63.3019	-58.8716	-75.0862
29	4.6859	-5.7596	2.3691	7.1106	-3.0519	4.3585	-0.2581	-0.1739	0.2966	0.5494	0.2212	-0.1681	-0.8242	0.1114	0.1214	0.272	-0.0609	0.0321	0.1473	-0.0251	0.1478	-54.4009	-58.8849	-60.5334
30	1.8886	0.5798	0.722	1.3727	0.0679	1.1915	0.0793	-0.0081	0.0099	0.0614	-0.0328	0.1467	0.0939	-0.2581	-0.0899	0.0773	0.0066	0.0229	0.0692	-0.0064	0.1233	-60.4047	-69.0488	-76.4149
31	2.5546	0.6369	-1.0081	3.0529	-0.067	2.9369	-0.0982	0.2293	-0.0045	-0.2059	0.056	0.019	0.1277	-0.0708	0.0717	0.07	-0.0139	0.0098	0.1057	0.0089	0.0932	-54.3615	-67.5544	-89.7889
32	2.8862	-0.1373	0.6431	4.6703	2.7232	5.21	0.0687	-0.0426	0.4971	0.0669	0.0303	-0.1568	-0.6582	0.1854	-0.0725	0.171	-0.0316	0.0372	0.0991	-0.0044	0.1798	-51.0343	-58.7268	-72.929
33	0.2748	0.0181	-0.5439	0.7096	-0.9608	1.8642	0.0812	0.0022	0.0933	0.0988	-0.0016	0.0454	-0.1667	0.0485	-0.0752	0.0862	-0.0281	0.0125	0.1077	-0.003	0.1227	-54.7022	-61.3464	-75.5625
34	0.6	0.0665	-0.137	1.3153	-1.7711	2.7924	0.1267	0.0461	0.0069	0.1202	0.12	0.2817	0.0154	-0.4563	-0.276	0.078	0.0006	0.0283	0.1382	-0.0108	0.1648	-62.9053	-66.2553	-72.1386
35	7.0746	-2.4215	2.577	7.7177	-3.2858	7.4648	-0.1535	-0.5995	0.0272	-0.0699	0.021	-0.353	-0.4282	0.4523	0.0177	0.2025	-0.0801	0.0658	0.2497	-0.0349	0.1598	-51.1057	-64.035	-50.1454
36	6.1648	-0.0271	-3.9979	3.2242	-0.5675	3.1507	0.1384	0.3383	0.316	-0.2538	-0.0712	-0.0199	-0.4091	0.1259	-0.0644	0.216	-0.0264	0.0092	0.1061	0.0408	0.1434	-37.3537	-45.49	-111.3747
37	0.5318	-0.3846	-0.3332	1.3993	1.7809	2.4101	0.133	0.1343	0.0556	-0.0483	0.0317	0.122	-0.5252	-0.5768	-0.1988	0.1233	-0.0042	-0.0147	0.1811	0.0266	0.1483	-46.12	-46.2532	-105.292
38	0.8717	0.0148	-0.0507	0.6496	0.5412	4.0183	0.0179	0.1712	0.0501	0.0577	0.0153	0.0342	-0.0076	-0.2218	-0.0514	0.0798	-0.0161	0.0065	0.0977	-0.0009	0.1279	-38.672	-53.2574	-112.6905
39	2.706	-0.3503	0.8569	3.0485	0.4592	1.8636	-0.097	0.0242	-0.1199	0.2784	0.0643	-0.0229	0.1516	-0.0602	0.0405	0.1338	-0.0193	0.0234	0.0691	0.0133	0.0956	-38.3393	-57.1484	-92.9696
40	2.2565	0.8096	1.7744	3.0637	-0.9231	2.3542	-0.1395	-0.1727	-0.1191	0.1371	0.2705	0.2113	-0.3361	-0.313	-0.1351	0.0928	-0.0306	0.0128	0.1637	0.0107	0.1318	-45.1857	-54.9679	-109.2071
41	5.0746	-3.5335	1.1637	6.6352	-2.8268	6.2171	0.0274	-0.041	-0.3576	0.1578	0.289	0.5347	0.2516	-1.0201	-0.2084	0.1446	-0.0635	0.0577	0.2733	0.0288	0.1945	-49.1829	-58.3973	-110.771
42	0.529	-0.061	-0.2796	0.1202	0.1586	1.3379	-0.0652	0.1075	-0.0254	-0.0054	0.0163	0.057	0.0338	-0.175	0.0426	0.1024	-0.0429	0.0016	0.1207	0.0001	0.1022	-43.565	-54.6887	-107.3945
43	0.9858	0.0172	-1.2346	0.7411	0.9986	2.7789	0.0896	0.0467	0.0993	-0.1238	0.2546	-0.1024	-0.6799	0.6461	-0.2026	0.1544	-0.0447	-0.006	0.1406	0.0065	0.1244	-35.5102	-49.5335	-110.8785
44	1.881	-1.9508	-2.3497	2.4264	2.8245	3.5563	-0.0049	0.3313	-0.1479	-0.0941	-0.3765	0.2278	0.0714	-0.7706	0.2939	0.1637	-0.0816	0.0204	0.3058	-0.0119	0.1461	-42.4752	-59.9215	-132.6457
45	2.7394	0.3768	-0.0634	1.5115	2.1196	8.3408	-0.2194	-0.2883	-0.2898	0.3833	0.1108	-0.2102	0.9135	0.1151	0.0054	0.3244	0.0612	-0.0134	0.141	-0.0014	0.1911	-54.7064	-89.2906	-74.2078
46	1.0348	0.2731	0.033	1.6849	0.7223	2.3888	-0.0046	0.1802	-0.0493	0.0017	-0.0169	0.0122	0.2269	-0.1495	0.023	0.0978	-0.0293	0.0121	0.1202	-0.0221	0.1136	-61.1058	-81.5466	-81.6019
47	3.4608	3.4782	-2.983	8.3543	-7.0947	6.2791	-0.1255	0.3254	-0.4055	0.0101	0.193	-0.0155	0.6528	-0.6767	-0.0147	0.2471	-0.0935	0.0165	0.2036	-0.0435	0.1559	-66.9875	-88.8765	-73.1756
48	0.8529	-0.3603	-0.3954	1.1066	0.8018	0.6664	-0.0081	0.0167	-0.1595	0.217	-0.0612	0.0084	0.4098	-0.2308	0.0498	0.2258	-0.0693	0.0279	0.1205	-0.0265	0.1353	-63.1115	-86.5211	-75.5462
49	1.5184	-0.1583	-1.7789	1.0737	1.8555	4.6516	0.1236	-0.1829	0.0014	0.2893	0.2031	-0.1466	0.3092	0.5727	-0.0942	0.1845	0.0213	0.0045	0.0909	0.006	0.13	-55.0313	-81.7526	-71.5379
50	6.4692	-6.0238	-4.7972	6.7172	6.1692	6.157	-0.5475	-0.291	-0.3242	0.0497	0.1823	0.2669	0.9063	-0.3215	0.3177	0.3408	-0.1389	0.0289	0.183	-0.0281	0.1451	-68.6388	-83.0517	-50.3445
51	1.8263	-0.1004	0.5987	2.5845	0.8682	5.2551	-0.0145	-0.0655	0.291	-0.079	-0.0065	-0.0411	-0.3448	0.0296	0.0759	0.1572	-0.0197	0.0051	0.0986	0.0041	0.1994	-77.5127	-77.1909	-115.4672
52	2.1119	0.6546	0.3383	9.1347	-3.5443	5.838	0.1201	-0.354	0.0539	0.3241	-0.0413	-0.2458	-0.1622	0.5943	0.0103	0.0793	-0.0129	0.0044	0.2222	-0.0242	0.1137	-73.2711	-85.332	-101.3774
53	0.8883	-0.0447	0.3303	1.3937	-0.4896	1.8828	0.028	0.0515	0.1303	-0.1895	-0.0263	0.0945	-0.0547	0.1838	-0.0763	0.099	-0.0018	-0.0004	0.0809	0.0017	0.1184	-85.5121	-84.1638	-116.9075
54	5.7502	-0.0379	0.3587	4.0339	-1.3037	5.9781	-0.0035	0.5104	0.239	-0.6798	-0.0157	0.0376	-0.4063	-0.0004	0.0286	0.2482	0.025	0.006	0.1228	0.0108	0.1222	-83.5028	-85.6289	-131.4267
55	3.3241	1.5449	1.3786	2.546	2.5638	6.4694	-0.0157	0.2652	-0.3905	-0.194	0.1883	-0.2649	-0.0052	0.3735	-0.0975	0.1557	0.0151	0.0456	0.1	-0.0111	0.1565	-79.5963	-92.5347	-128.9695
56	2.434	0.1299	2.231	1.9008	0.7346	2.7652	-0.1571	0.0576	0.0059	-0.0862	0.1611	-0.4212	-0.0448	0.925	-0.0757	0.0807	-0.0032	0.0133	0.2681	0.0126	0.201	-71.9626	-88.1153	-113.8924
57	1.2007	0.4855	-0.2008	0.9533	0.2244	1.5006	-0.0161	-0.001	0.0778	-0.1432	-0.0197	-0.1243	0.0233	0.2029	0.0404	0.1056	0.0208	0.0179	0.1249	0.0044	0.1105	-75.9968	-85.9895	-116.3457
58	1.1256	0.1146	-0.784	1.6468	-2.0899	3.9946	0.0254	0.0117	0.1605	0.0468	0.0656	0.1651	-0.6752	-0.4789	-0.2191	0.1475	0.028	0.0038	0.116	-0.0098	0.1715	-83.9538	-80.8612	-112.5181
59	1.709	0.4506	-1.0279	5.0962	-2.1163	6.4189	0.0683	0.2543	-0.2048	0.4532	-0.5338	-0.3824	-0.2244	0.9266	0.3162	0.1462	-0.0109	0.0132	0.2394	0.0127	0.1391	-75.7869	-91.0289	-91.1567
60	5.2135	-0.996	1.7611	4.4186	-1.4442	2.0313	-0.0581	-0.3258	-0.2368	0.397	-0.0062	-0.0005	0.2609	-0.0089	0.0302	0.1512	0.0238	0.001	0.1145	0.039	0.1379	-36.963	-99.2194	-111.6494
61	0.5157	0.5053	-0.1674	1.021	0.717	2.0271	0.0328	-0.0335	0.0196	-0.0874	-0.0428	0.1095	0.5451	-0.3605	0.0495	0.1659	-0.0279	-0.014	0.1687	0.0308	0.1586	-45.7445	-98.5873	-117.8621
62	0.6402	1.363	1.0525	5.782	0.8071	4.3282	0.0474	-0.0665	0.0332	0.039	-0.124	0.3588	0.1239	-0.6395	0.0957	0.0667	0.0393	-0.0187	0.2834	0.012	0.1662	-45.4392	-90.8812	-100.5147
63	0.9423	-0.5693	-0.133	0.9959	0.604	1.0755	0.0679	0.0156	-0.0682	-0.1249	0.0269	0.0137	-0.1479	-0.0545	-0.0742	0.0985	0.0034	-0.0156	0.0895	0.0044	0.1123	-33.8379	-91.7704	-116.7058
64	2.6591	-0.4724	0.8802	2.5769	1.7574	7.7467	0.0251	0.1033	-0.0284	-0.1947	-0.0556	-0.0165	0.0273	-0.213	0.0353	0.1113	0.033	-0.0207	0.0838	0.0098	0.1173	-36.5896	-90.3458	-131.0982
65	2.556	1.4755	-0.9221	1.3106	-1.5902	2.834	-0.0501	-0.0375	0.2272	-0.011	0.1127	0.0109	0.1646	0.0706	0.0252	0.173	0.0305	-0.0378	0.1193	0.0135	0.1571	-40.4671	-83.5345	-128.5938
66	1.6617	-1.1695	1.4859	3.2487	0.5223	2.5172	-0.0254	0.1103	0.0354	0.1529	-0.3254	0.1272	0.3871	-0.307	0.0668	0.1411	0.0148	0.0062	0.1614	0.0064	0.1216	-44.901	-89.8676	-113.9069
67	1.5572	0.4557	-1.095	1.6574	-2.216	6.7612	0.1523	-0.0927	0.3269	-0.282	0.3396	0.5852	0.0258	-1.1484	-0.1019	0.1465	0.1112	-0.0607	0.2719	0.0742	0.2048	-49.0438	-86.5437	-112.3728
68	0.4199	0.0114	0.7178	0.0403	-0.2096	1.2525	-0.0255	-0.101	0.0109	-0.0431	0.002	0.087	-0.0037	-0.1689	0.0364	0.0956	0.0286	-0.0188	0.1221	-0.007	0.1178	-43.3202	-90.1273	-115.6833
69	1.1382	0.0257	1.515	1.1868	1.2607	3.4965	0.0288	-0.0564	-0.0661	0.0621	0.1852	-0.0949	0.5877	0.5704	-0.2862	0.1187	0.0145	-0.0209	0.1065	0.0073	0.1261	-35.1409	-95.0859	-112.2381
70	3.2633	1.3483	0.0557	8.4859	7.4296	7.7206	-0.2908	0.0603	0.3692	0.26	-0.2375	0.7623	0.1937	-0.789	0.4912	0.149	0.0884	-0.0094	0.2283	-0.0197	0.19	-42.28	-84.8888	-90.3151
71	5.0992	0.9421	-1.8744	2.528	2.7917	6.6171	0.3201	0.4618	0.0682	-0.3502	-0.0806	0.2557	-0.2008	-0.7548	-0.415	0.1591	0.0367	-0.044	0.1532	-0.0091	0.1504	-35.8761	-99.2875	-83.6884
72	0.6848	0.5437	0.9603	0.527	0.481	2.4642	0.0124	-0.0369	-0.1676	0.0986	-0.2837	0.0873	0.6897	-0.0417	0.2375	0.1706	-0.0098	-0.0016	0.1242	0.0167	0.1524	-31.1193	-106.3605	-77.4795
73	4.2175	4.959	-2.4192	5.8418	-2.6663	3.8216	0.0063	0.0373	-0.6124	-0.4527	-0.0255	-0.3832	0.5874	0.1881	-0.0132	0.2181	0.0397	-0.0268	0.1119	-0.044	0.157	-24.2155	-102.6422	-94.8724
74	1.8348	-0.2985	-1.1673	1.5336	-0.1385	1.0986	0.0101	0.0015	0.0114	-0.0964	0.0076	0.1577	-0.0377	-0.1536	-0.0638	0.0809	-0.0098	-0.0182	0.0862	0.0034	0.1095	-30.6617	-92.7736	-78.8477
75	3.1064	0.4994	-0.8938	3.6138	-2.6243	7.0424	0.0024	-0.2756	-0.0542	0.2208	0.0311	0.0472	0.0911	-0.022	-0.0221	0.0788	0.0065	-0.0103	0.0808	0.0142	0.0962	-27.8778	-94.225	-64.5476
76	1.2135	-0.0324	0.2226	1.5702	0.0832	0.7142	-0.0629	-0.2225	0.0924	0.1209	0.041	-0.0827	-0.0557	0.224	0.0308	0.0983	0.0016	-0.013	0.1275	-0.0081	0.1185	-20.0109	-94.6604	-67.0583

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'F' and (resid 64 through 68 )
2	X-RAY DIFFRACTION	2	chain 'F' and (resid 69 through 74 )
3	X-RAY DIFFRACTION	3	chain 'F' and (resid 75 through 104 )
4	X-RAY DIFFRACTION	4	chain 'F' and (resid 105 through 116 )
5	X-RAY DIFFRACTION	5	chain 'F' and (resid 117 through 122 )
6	X-RAY DIFFRACTION	6	chain 'G' and (resid 2 through 9 )
7	X-RAY DIFFRACTION	7	chain 'G' and (resid 10 through 19 )
8	X-RAY DIFFRACTION	8	chain 'G' and (resid 20 through 26 )
9	X-RAY DIFFRACTION	9	chain 'G' and (resid 27 through 37 )
10	X-RAY DIFFRACTION	10	chain 'G' and (resid 38 through 52 )
11	X-RAY DIFFRACTION	11	chain 'G' and (resid 53 through 63 )
12	X-RAY DIFFRACTION	12	chain 'G' and (resid 64 through 74 )
13	X-RAY DIFFRACTION	13	chain 'G' and (resid 75 through 84 )
14	X-RAY DIFFRACTION	14	chain 'G' and (resid 85 through 89 )
15	X-RAY DIFFRACTION	15	chain 'G' and (resid 90 through 104 )
16	X-RAY DIFFRACTION	16	chain 'G' and (resid 105 through 116 )
17	X-RAY DIFFRACTION	17	chain 'G' and (resid 117 through 122 )
18	X-RAY DIFFRACTION	18	chain 'H' and (resid 2 through 9 )
19	X-RAY DIFFRACTION	19	chain 'H' and (resid 10 through 19 )
20	X-RAY DIFFRACTION	20	chain 'H' and (resid 20 through 37 )
21	X-RAY DIFFRACTION	21	chain 'H' and (resid 38 through 52 )
22	X-RAY DIFFRACTION	22	chain 'H' and (resid 53 through 63 )
23	X-RAY DIFFRACTION	23	chain 'H' and (resid 64 through 68 )
24	X-RAY DIFFRACTION	24	chain 'H' and (resid 69 through 74 )
25	X-RAY DIFFRACTION	25	chain 'H' and (resid 75 through 104 )
26	X-RAY DIFFRACTION	26	chain 'H' and (resid 105 through 116 )
27	X-RAY DIFFRACTION	27	chain 'H' and (resid 117 through 122 )
28	X-RAY DIFFRACTION	28	chain 'A' and (resid 2 through 19 )
29	X-RAY DIFFRACTION	29	chain 'A' and (resid 20 through 26 )
30	X-RAY DIFFRACTION	30	chain 'A' and (resid 27 through 37 )
31	X-RAY DIFFRACTION	31	chain 'A' and (resid 38 through 63 )
32	X-RAY DIFFRACTION	32	chain 'A' and (resid 64 through 74 )
33	X-RAY DIFFRACTION	33	chain 'A' and (resid 75 through 104 )
34	X-RAY DIFFRACTION	34	chain 'A' and (resid 105 through 116 )
35	X-RAY DIFFRACTION	35	chain 'A' and (resid 117 through 122 )
36	X-RAY DIFFRACTION	36	chain 'B' and (resid 2 through 9 )
37	X-RAY DIFFRACTION	37	chain 'B' and (resid 10 through 19 )
38	X-RAY DIFFRACTION	38	chain 'B' and (resid 20 through 37 )
39	X-RAY DIFFRACTION	39	chain 'B' and (resid 38 through 63 )
40	X-RAY DIFFRACTION	40	chain 'B' and (resid 64 through 68 )
41	X-RAY DIFFRACTION	41	chain 'B' and (resid 69 through 74 )
42	X-RAY DIFFRACTION	42	chain 'B' and (resid 75 through 104 )
43	X-RAY DIFFRACTION	43	chain 'B' and (resid 105 through 116 )
44	X-RAY DIFFRACTION	44	chain 'B' and (resid 117 through 122 )
45	X-RAY DIFFRACTION	45	chain 'C' and (resid 2 through 19 )
46	X-RAY DIFFRACTION	46	chain 'C' and (resid 20 through 63 )
47	X-RAY DIFFRACTION	47	chain 'C' and (resid 64 through 74 )
48	X-RAY DIFFRACTION	48	chain 'C' and (resid 75 through 104 )
49	X-RAY DIFFRACTION	49	chain 'C' and (resid 105 through 116 )
50	X-RAY DIFFRACTION	50	chain 'C' and (resid 117 through 122 )
51	X-RAY DIFFRACTION	51	chain 'D' and (resid 2 through 19 )
52	X-RAY DIFFRACTION	52	chain 'D' and (resid 20 through 26 )
53	X-RAY DIFFRACTION	53	chain 'D' and (resid 27 through 37 )
54	X-RAY DIFFRACTION	54	chain 'D' and (resid 38 through 52 )
55	X-RAY DIFFRACTION	55	chain 'D' and (resid 53 through 63 )
56	X-RAY DIFFRACTION	56	chain 'D' and (resid 64 through 74 )
57	X-RAY DIFFRACTION	57	chain 'D' and (resid 75 through 104 )
58	X-RAY DIFFRACTION	58	chain 'D' and (resid 105 through 116 )
59	X-RAY DIFFRACTION	59	chain 'D' and (resid 117 through 122 )
60	X-RAY DIFFRACTION	60	chain 'E' and (resid 2 through 9 )
61	X-RAY DIFFRACTION	61	chain 'E' and (resid 10 through 19 )
62	X-RAY DIFFRACTION	62	chain 'E' and (resid 20 through 26 )
63	X-RAY DIFFRACTION	63	chain 'E' and (resid 27 through 37 )
64	X-RAY DIFFRACTION	64	chain 'E' and (resid 38 through 52 )
65	X-RAY DIFFRACTION	65	chain 'E' and (resid 53 through 63 )
66	X-RAY DIFFRACTION	66	chain 'E' and (resid 64 through 68 )
67	X-RAY DIFFRACTION	67	chain 'E' and (resid 69 through 74 )
68	X-RAY DIFFRACTION	68	chain 'E' and (resid 75 through 104 )
69	X-RAY DIFFRACTION	69	chain 'E' and (resid 105 through 116 )
70	X-RAY DIFFRACTION	70	chain 'E' and (resid 117 through 122 )
71	X-RAY DIFFRACTION	71	chain 'F' and (resid 2 through 9 )
72	X-RAY DIFFRACTION	72	chain 'F' and (resid 10 through 19 )
73	X-RAY DIFFRACTION	73	chain 'F' and (resid 20 through 26 )
74	X-RAY DIFFRACTION	74	chain 'F' and (resid 27 through 37 )
75	X-RAY DIFFRACTION	75	chain 'F' and (resid 38 through 52 )
76	X-RAY DIFFRACTION	76	chain 'F' and (resid 53 through 63 )

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