PDB-8b3b: Structure of metacyclic VSG (mVSG) 531 from Trypanosoma brucei

ID or keywords:

Entry

Database: PDB / ID: 8b3b

Title

Structure of metacyclic VSG (mVSG) 531 from Trypanosoma brucei

Components

(Variant surface glycoprotein ...) x 3

Keywords

MEMBRANE PROTEIN / VSG / trypanosome / trypanosoma / metacyclic

Function / homology

Variant surface glycoprotein C-terminal domain superfamily / Trypanosome variant surface glycoprotein, A-type, N-terminal domain / Trypanosome variant surface glycoprotein (A-type) / symbiont-mediated evasion of host immune response / plasma membrane / beta-D-mannopyranose / alpha-D-mannopyranose / Variant surface glycoprotein 531

Function and homology information

Biological species

Trypanosoma brucei (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.949 Å

Authors

Chandra, M. / Stebbins, C.E.

Funding support

Germany, 1items

Citation

Journal: Plos Negl Trop Dis / Year: 2023
Title: Structural similarities between the metacyclic and bloodstream form variant surface glycoproteins of the African trypanosome.
Authors: Chandra, M. / Dakovic, S. / Foti, K. / Zeelen, J.P. / van Straaten, M. / Aresta-Branco, F. / Tihon, E. / Lubbehusen, N. / Ruppert, T. / Glover, L. / Papavasiliou, F.N. / Stebbins, C.E.

History

Deposition	Sep 16, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jan 25, 2023	Provider: repository / Type: Initial release
Revision 1.1	Apr 19, 2023	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.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Feb 7, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.3	Oct 23, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

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Validation report

Summary document	8b3b_validation.pdf.gz	1.3 MB	Display	wwPDB validaton report
Full document	8b3b_full_validation.pdf.gz	1.3 MB	Display
Data in XML	8b3b_validation.xml.gz	108.6 KB	Display
Data in CIF	8b3b_validation.cif.gz	153.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/b3/8b3b ftp://data.pdbj.org/pub/pdb/validation_reports/b3/8b3b	HTTPS FTP

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Related structure data

Related structure data	8b3eC 8b3wC 5ly9S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	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
Related items in Molecule of the Month	#247 - Jul 2020 Myelin-associated Glycoprotein similarity (1) #74 - Feb 2006 alpha-Amylase similarity (1) #83 - Nov 2006 Fibrin similarity (1)

Deposited unit

A: Variant surface glycoprotein 531

C: Variant surface glycoprotein 531

D: Variant surface glycoprotein 531

B: Variant surface glycoprotein 531

G: Variant surface glycoprotein 531

E: Variant surface glycoprotein 531

F: Variant surface glycoprotein 531

H: Variant surface glycoprotein 531

hetero molecules

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

1

A: Variant surface glycoprotein 531

B: Variant surface glycoprotein 531

hetero molecules

defined by author&software
79.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Variant surface glycoprotein 531

D: Variant surface glycoprotein 531

hetero molecules

defined by author&software
80.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

G: Variant surface glycoprotein 531

H: Variant surface glycoprotein 531

hetero molecules

defined by author&software
80 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

E: Variant surface glycoprotein 531

F: Variant surface glycoprotein 531

hetero molecules

defined by author&software
79.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	50.107, 170.885, 163.652
Angle α, β, γ (deg.)	90.00, 90.71, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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Variant surface glycoprotein ... , 3 types, 8 molecules ACDGHBEF

#1: Protein	Variant surface glycoprotein 531 Mass: 38775.715 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Trypanosoma brucei (eukaryote) / References: UniProt: M4SYA9
#2: Protein	Variant surface glycoprotein 531 Mass: 38874.844 Da / Num. of mol.: 3 / Source method: isolated from a natural source / Source: (natural) Trypanosoma brucei (eukaryote) / References: UniProt: M4SYA9
#3: Protein	Variant surface glycoprotein 531 Mass: 38704.637 Da / Num. of mol.: 3 / Source method: isolated from a natural source / Source: (natural) Trypanosoma brucei (eukaryote) / References: UniProt: M4SYA9

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Sugars , 4 types, 38 molecules

#4: Polysaccharide

alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D- ...

Type: oligosaccharide / Mass: 1072.964 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DManpa1-2DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/3,6,5/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3/a4-b1_b4-c1_c3-d1_c6-f1_d2-e1	WURCS	PDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{}}}}}	LINUCS	PDB-CARE

#5: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₈H₁₅NO₆

Identifier	Type	Program
DGlcpNAcb	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-b-D-glucopyranosamine	COMMON NAME	GMML 1.0
b-D-GlcpNAc	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
GlcNAc	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

#6: Sugar

ChemComp-BMA / beta-D-mannopyranose / beta-D-mannose / D-mannose / mannose

Type: D-saccharide, beta linking / Mass: 180.156 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₆H₁₂O₆

#7: Sugar

ChemComp-MAN / alpha-D-mannopyranose / alpha-D-mannose / D-mannose / mannose

Type: D-saccharide, alpha linking / Mass: 180.156 Da / Num. of mol.: 19 / Source method: obtained synthetically / Formula: C₆H₁₂O₆

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Non-polymers , 1 types, 1339 molecules

#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1339 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N
Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.26 Å³/Da / Density % sol: 45.56 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / Details: 25% PEG 1500, 0.1M MMT buffer pH 6.5, 3% glucose

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 1 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Apr 12, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.949→59.09 Å / Num. obs: 195472 / % possible obs: 97.68 % / Redundancy: 3 % / CC_1/2: 0.977 / Net I/σ(I): 4.24
Reflection shell	Resolution: 1.949→2.019 Å / Num. unique obs: 18665 / CC_1/2: 0.629

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Processing

Software

Name: PHENIX / Version: 1.19-4092-0000 / Classification: refinement

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5LY9

5ly9

Resolution: 1.949→59.09 Å / SU ML: 0.26 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 28.49 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2382	9604	4.92 %
R_work	0.2001	-	-
obs	0.202	195255	97.68 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.949→59.09 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	21127	0	227	1339	22693

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	21659
X-RAY DIFFRACTION	f_angle_d	0.733	29294
X-RAY DIFFRACTION	f_dihedral_angle_d	11.725	13129
X-RAY DIFFRACTION	f_chiral_restr	0.047	3503
X-RAY DIFFRACTION	f_plane_restr	0.004	3737

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 (%)
1.9491-1.9712	0.3882	290	0.3389	5407	X-RAY DIFFRACTION	85
1.9712-1.9944	0.3611	261	0.3303	6200	X-RAY DIFFRACTION	97
1.9944-2.0188	0.3627	296	0.3167	6170	X-RAY DIFFRACTION	97
2.0188-2.0443	0.3443	297	0.3014	6110	X-RAY DIFFRACTION	97
2.0443-2.0712	0.3334	303	0.2887	6207	X-RAY DIFFRACTION	97
2.0712-2.0996	0.325	309	0.2821	6200	X-RAY DIFFRACTION	98
2.0996-2.1296	0.317	318	0.2734	6063	X-RAY DIFFRACTION	97
2.1296-2.1614	0.3189	327	0.2606	6196	X-RAY DIFFRACTION	97
2.1614-2.1951	0.3277	289	0.2579	6228	X-RAY DIFFRACTION	98
2.1951-2.2311	0.3096	314	0.2578	6064	X-RAY DIFFRACTION	97
2.2311-2.2696	0.2945	278	0.2423	6222	X-RAY DIFFRACTION	97
2.2696-2.3109	0.2665	326	0.2274	6144	X-RAY DIFFRACTION	98
2.3109-2.3553	0.2554	365	0.2272	6141	X-RAY DIFFRACTION	98
2.3553-2.4034	0.2636	346	0.2287	6219	X-RAY DIFFRACTION	98
2.4034-2.4557	0.296	334	0.2223	6111	X-RAY DIFFRACTION	98
2.4557-2.5128	0.2529	315	0.2036	6352	X-RAY DIFFRACTION	98
2.5128-2.5756	0.2532	344	0.2168	6095	X-RAY DIFFRACTION	98
2.5756-2.6453	0.2486	329	0.2184	6253	X-RAY DIFFRACTION	98
2.6453-2.7231	0.3015	336	0.2214	6134	X-RAY DIFFRACTION	98
2.7231-2.811	0.2527	323	0.2096	6252	X-RAY DIFFRACTION	99
2.811-2.9115	0.2799	329	0.2031	6243	X-RAY DIFFRACTION	99
2.9115-3.028	0.2431	296	0.2064	6265	X-RAY DIFFRACTION	99
3.028-3.1658	0.2503	332	0.2099	6237	X-RAY DIFFRACTION	99
3.1658-3.3327	0.2604	349	0.2069	6284	X-RAY DIFFRACTION	99
3.3327-3.5415	0.2173	267	0.1836	6314	X-RAY DIFFRACTION	99
3.5415-3.8149	0.2078	355	0.171	6262	X-RAY DIFFRACTION	99
3.8149-4.1987	0.195	345	0.1529	6297	X-RAY DIFFRACTION	99
4.1987-4.8061	0.1799	351	0.1395	6258	X-RAY DIFFRACTION	99
4.8061-6.0542	0.1848	352	0.1603	6333	X-RAY DIFFRACTION	100
6.0542-59.09	0.2184	328	0.2054	6390	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	0.2546	-0.0683	-0.1429	-0.0436	0.1397	0.5953	-0.0305	0.0227	-0.006	0.0805	0.0496	0.0415	-0.0982	-0.1203	-0.0001	0.2969	0.0134	0.0008	0.3275	-0.009	0.3192	-25.2782	-35.8162	-71.5311
2	0.3137	0.3153	-0.3624	0.2152	0.1596	0.7321	-0.2231	0.0643	-0.0471	-0.109	0.1439	-0.0433	0.2318	-0.1131	-0.0001	0.2773	0.0225	0.005	0.2615	0.0266	0.3061	-19.1398	-39.6765	-73.9788
3	0.656	-0.127	0.0754	0.432	0.1563	0.9399	-0.1244	0.221	0.0137	-0.0603	0.0197	-0.0278	-0.0477	-0.0925	0	0.2861	-0.0329	-0.0181	0.3288	0.0137	0.3074	-11.6021	-25.1089	-99.56
4	0.0653	0.0147	-0.0538	0.0785	-0.1423	0.0236	0.0241	-0.4605	0.1247	0.012	-0.0482	0.1623	0.3086	0.199	0.0001	0.4297	-0.0625	0.0254	0.4863	-0.0465	0.3713	-27.2682	-45.9104	-76.7271
5	0.3106	-0.1874	0.1283	0.37	0.3355	0.3218	-0.1007	-0.1051	0.0157	-0.0288	-0.0536	0.2317	0.1318	-0.036	-0	0.399	-0.0097	0.041	0.3476	-0.0194	0.3355	-38.9854	-47.3344	-51.1967
6	0.1008	-0.0347	0.1581	0.1194	-0.069	0.2207	0.0069	0.0383	-0.1031	0.3709	-0.1769	-0.4349	-0.1873	0.3845	-0.0001	0.4882	0.071	0.0293	0.3649	0.0186	0.3247	-30.2749	-51.0275	-34.924
7	0.2514	-0.0414	0.0647	0.2629	-0.006	0.0139	-0.0537	0.0411	0.0132	-0.0212	0.0778	-0.0832	-0.3138	0.3369	-0	0.2531	-0.0381	0.0093	0.292	-0.0179	0.3194	-26.5752	-16.8096	10.3055
8	0.1861	-0.1099	0.1657	0.013	0.265	0.7009	0.0481	-0.1159	0.061	0.0695	-0.146	0.0194	-0.108	-0.1042	0	0.2907	-0.0296	-0.0194	0.2756	-0.001	0.3122	-32.5617	-12.7679	7.7402
9	0.735	0.1169	0.146	0.5791	0.1353	1.3064	-0.0273	0.0958	-0.027	-0.0222	0.0039	-0.0264	0.0702	0.0586	0	0.2032	0.0419	0.0082	0.2703	-0.0074	0.3011	-39.6886	-27.5775	-17.9686
10	0.1344	0.0081	-0.2907	0.4212	0.121	0.4528	-0.1917	-0.3028	0.0367	-0.092	0.0211	0.116	-0.5261	-0.0928	-0.0001	0.3263	-0.054	0.0051	0.292	0.0041	0.2883	-24.9952	-7.0301	4.7323
11	0.4609	0.1573	0.8405	0.3297	0.0774	1.1125	-0.0628	-0.0063	0.0167	0.0475	0.0078	-0.2617	-0.0641	0.3527	0.001	0.3555	-0.103	-0.0064	0.4193	-0.0121	0.3561	-13.0457	-5.782	31.0636
12	0.1159	0.1492	-0.0785	0.0693	-0.0738	0.1641	-0.0939	-0.2852	0.0605	-0.1459	-0.0035	0.3581	-0.2928	-0.0758	-0.0009	0.4224	-0.0638	-0.0089	0.5955	-0.0601	0.3723	-22.6793	-1.7048	46.9568
13	0.2132	0.0921	0.076	0.2062	0.1167	0.0038	-0.0755	-0.2522	0.1883	0.0609	-0.1229	0.2036	-0.0625	-0.2936	-0.0001	0.2761	0.0166	0.0071	0.3543	-0.0582	0.3023	-45.1285	-11.0874	16.6415
14	0.4985	0.3076	0.5327	0.0396	0.1125	0.4252	0.0174	-0.2411	0.045	0.0571	-0.1446	0.0883	0.0028	-0.3333	-0.0001	0.2353	0.0015	-0.0016	0.3247	-0.0344	0.2622	-41.4298	-17.4698	14.7993
15	0.4012	0.6582	-0.0002	0.2474	-0.0448	-0.058	0.0295	0.1948	-0.0098	0.0829	0.0251	-0.0037	0.087	-0.0402	0	0.2325	0.0587	-0.0029	0.3432	-0.0241	0.3816	-60.3968	-17.917	-10.2222
16	0.6829	0.0055	0.0031	0.6345	0.0353	0.4415	-0.0363	-0.0874	-0.188	0.0758	-0.0051	0.0751	0.2525	-0.1644	-0	0.2319	-0.0156	0.0228	0.2632	-0.0047	0.3465	-57.8757	-34.4884	-5.8339
17	0.3003	0.4035	-0.0281	0.2614	0.2013	0.1573	0.1792	-0.3049	0.0518	-0.059	-0.0313	-0.0241	-0.278	0.1106	-0.0017	0.3627	-0.0299	0.0449	0.4611	-0.0362	0.3614	-46.3122	-20.3253	22.7255
18	1.2125	0.177	-0.0917	0.6001	0.2363	0.0615	-0.0347	-0.6904	0.3381	0.5311	-0.1605	0.2109	-0.3658	-0.0638	-0.0002	0.5578	-0.0035	-0.0187	0.6824	-0.1586	0.464	-36.2704	1.6735	38.882
19	0.0748	0.0606	0.211	0.6741	-0.0125	0.0923	0.0299	0.0878	0.1582	0.1335	-0.1694	0.0196	0.0788	0.1271	0.0001	0.544	-0.0509	-0.0257	0.4932	-0.0713	0.4319	-17.7749	6.5323	40.6624
20	0.7893	0.3371	-0.4073	-0.0133	-0.1916	0.254	-0.1518	-0.1962	0.0411	-0.0259	0.0697	-0.021	0.2256	0.2396	0.0021	0.4441	0.0724	0.0306	0.4398	0.0377	0.3809	-6.8268	-41.3705	-64.8957
21	0.3844	0.2806	-0.4962	0.1118	-0.2435	0.2876	-0.0504	-0.1862	0.073	0.0531	-0.0291	-0.0642	-0.0433	0.4457	0.0002	0.3127	0.0504	0.0075	0.3844	0.0166	0.2874	-10.5484	-34.884	-66.6789
22	1.2165	0.2434	-0.1509	0.6989	-0.3332	1.3906	-0.0693	0.0692	0.0504	0.0471	-0.0723	-0.2557	-0.137	0.3239	0	0.283	-0.0399	-0.0493	0.3762	0.0056	0.3836	7.2989	-23.1795	-88.8055
23	-0.1575	0.2258	-0.1064	0.0509	-0.1383	0.1505	-0.0127	-0.1756	0.017	0.0266	0.0643	-0.0542	-0.1145	0.1196	0	0.4139	0.0397	-0.0595	0.5391	-0.0164	0.3968	-5.6918	-31.9825	-58.1488
24	1.1463	0.6265	-0.1608	0.1573	-0.0769	0.6951	-0.2707	-0.3508	-0.2005	0.0176	0.1788	-0.1234	0.103	0.4893	0.0006	0.5776	0.1655	-0.043	0.578	0.0568	0.4213	-15.9696	-53.0777	-42.1537
25	0.3361	0.305	0.0522	0.1887	-0.0163	0.0922	-0.0327	0.2284	-0.1528	-0.1841	-0.0037	0.0955	0.7573	-0.4176	0.0001	0.5663	0.0708	0.0736	0.4886	0.0283	0.4036	-33.6124	-59.3533	-42.7477
26	0.1077	0.0671	0.3732	0.2982	-0.1255	0.3421	0.1741	-0.1576	-0.0524	0.3625	-0.2045	0.0544	0.5082	-0.5155	-0.0007	0.5591	-0.1365	-0.0038	0.4866	-0.0036	0.3807	-40.7007	25.1878	-54.5062
27	-0.2322	0.0245	0.1804	1.0955	0.4007	0.1081	0.0197	0.0999	-0.0221	0.1226	0.0197	-0.047	0.1942	-0.0076	0.0026	0.3852	-0.0312	-0.0046	0.4399	-0.0035	0.3395	-35.7378	30.9858	-56.5759
28	0.2784	-0.3287	0.2371	1.3835	1.6804	2.0625	-0.004	-0.1981	0.0551	0.5478	0.0764	-0.0693	0.4228	-0.4268	0.0057	0.571	-0.0343	-0.0593	0.4117	0.0195	0.3605	-29.4234	43.8379	-29.7469
29	0.0805	0.1776	-0.0462	0.1752	-0.2777	0.2916	0.0454	-0.031	-0.047	0.0726	0.0729	-0.0826	0.1711	-0.0911	-0.0001	0.4178	0.0255	-0.0208	0.5164	0.0093	0.4011	-44.8426	35.2855	-59.0405
30	0.0159	0.0074	0.0275	0.0815	0.075	0.0431	-0.2239	0.4442	0.0879	-0.5122	-0.1577	0.2797	-0.1008	-1.1332	-0.0002	0.5293	-0.0043	-0.0889	0.7786	-0.0004	0.5692	-57.1331	26.3818	-81.9646
31	0.0438	0.0323	0.2132	0.3825	-0.0158	0.8893	0.0095	-0.5478	-0.3047	0.1397	0.2887	0.3163	0.2938	-0.4329	0.0005	0.584	-0.1923	-0.036	0.6543	0.0626	0.5115	-52.9138	7.6398	-71.6096
32	0.4356	0.3746	-0.0976	0.2421	-0.0319	0.0752	0.3992	-0.1127	-0.0888	0.1399	0.0086	-0.0958	0.0661	0.1032	-0.0002	0.5213	-0.0416	-0.0381	0.4097	-0.0305	0.4124	-43.8067	4.1774	-88.4645
33	0.3898	-0.0716	-0.0158	0.8808	0.3585	0.6955	-0.0445	0.2996	0.116	-0.0396	-0.0879	0.0475	-0.1507	-0.2285	-0.0004	0.4299	0.0341	-0.0322	0.4173	0.0388	0.3902	-41.5425	3.2071	-34.7936
34	1.1859	0.5094	0.3063	0.9581	-0.322	0.8274	-0.1562	0.3536	-0.1965	-0.2257	0.1067	-0.0177	0.098	-0.0786	0	0.4032	-0.0126	0.0188	0.4506	-0.0192	0.3364	-32.3429	-16.2922	-50.6762
35	0.4141	0.2801	0.2274	0.1116	0.2667	0.1545	0.0363	0.0369	0.3899	0.2387	-0.0651	0.0579	-0.297	0.0022	-0.1352	0.4793	0.0999	0.0858	0.3448	-0.0269	0.4474	-49.7078	-3.4214	-23.9469
36	0.4934	0.6082	-0.6906	0.5632	0.3753	0.9528	-0.1705	0.0445	0.0571	0.0926	-0.1454	0.1407	-0.1905	-0.1995	-0.0049	0.6618	0.132	-0.0103	0.4841	-0.0884	0.5546	-57.4381	21.624	-4.0991
37	0.4298	-0.5254	0.1082	0.4367	-0.1372	0.0126	-0.2481	-0.2012	0.1625	0.1125	0.2529	-0.1741	-0.3281	0.5315	-0.0223	0.5186	-0.0323	-0.0265	0.4984	-0.1073	0.4445	-28.8504	6.3318	-18.0268
38	0.8971	-0.1001	0.1904	0.1928	-0.3589	0.5574	-0.0061	-0.0087	0.1544	-0.1304	-0.0033	-0.2383	-0.3921	0.2136	-0.0077	0.4067	-0.0926	-0.0505	0.3134	-0.0066	0.351	-31.6625	8.9924	-24.8374
39	1.6786	-0.3877	0.0698	0.6668	0.6978	1.0051	-0.087	0.136	0.0558	-0.1601	0.1436	-0.2837	-0.0862	0.4414	0	0.4209	-0.0787	0.0599	0.5843	0.0199	0.4417	-14.3941	-3.1142	-44.5558
40	0.441	0.2499	-0.1464	1.0444	0.5746	0.1876	-0.3837	-0.0552	-0.1893	0.2833	0.1123	0.0174	0.1864	0.1487	-0.0017	0.9009	0.1374	0.0041	0.4472	-0.019	0.4633	-43.8724	16.4006	1.9738
41	-0.1509	-0.0482	-0.2811	1.1751	0.8781	1.4166	0.0635	-0.0301	-0.0882	0.0574	0.2089	-0.3749	0.0781	0.1512	0.0001	0.3605	-0.0017	-0.0315	0.3462	-0.0217	0.4782	-20.8459	31.6854	-56.9132
42	0.2153	-0.0681	-0.1753	0.2483	0.0596	0.1203	-0.4627	-0.288	0.1812	0.2003	0.374	-0.5572	-0.007	0.2068	0	0.6315	0.0852	-0.1154	0.5324	-0.1973	0.6834	-7.9198	30.9231	-48.4435
43	0.1299	-0.2145	-0.4191	0.1747	0.2198	0.6738	0.0706	-0.1133	0.0113	0.4052	0.3083	-0.3656	0.2604	0.3405	0.0001	0.626	0.1304	-0.1814	0.447	-0.063	0.5843	-13.6824	27.7358	-42.4594
44	0.485	-0.0215	0.5307	0.0616	0.0382	0.4122	0.2029	0.307	0.1164	-0.7942	-0.1798	-0.1461	-0.0123	0.012	-0.002	0.6273	-0.1052	0.0772	0.4584	-0.0324	0.4205	-32.1401	16.2294	-88.6002
45	0.1055	0.0864	-0.1023	0.1174	0.1929	0.1491	0.1312	-0.4415	-0.0283	-0.0191	-0.2437	0.0391	-0.1238	-0.5466	0.0003	0.5705	-0.0943	-0.0639	0.4251	0.0144	0.3908	-49.671	13.9475	-90.9349

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 29 through 89 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 90 through 141 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 142 through 272 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 273 through 303 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 304 through 371 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 372 through 399 )
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 29 through 89 )
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 90 through 141 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 142 through 272 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 273 through 303 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 304 through 371 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 372 through 399 )
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 29 through 89 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 90 through 141 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 142 through 181 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 182 through 272 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 273 through 303 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 304 through 371 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 372 through 400 )
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 29 through 89 )
21	X-RAY DIFFRACTION	21	chain 'B' and (resid 90 through 141 )
22	X-RAY DIFFRACTION	22	chain 'B' and (resid 142 through 272 )
23	X-RAY DIFFRACTION	23	chain 'B' and (resid 273 through 303 )
24	X-RAY DIFFRACTION	24	chain 'B' and (resid 304 through 371 )
25	X-RAY DIFFRACTION	25	chain 'B' and (resid 372 through 398 )
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 29 through 89 )
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 90 through 141 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 142 through 272 )
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 273 through 303 )
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 304 through 333 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 334 through 371 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 372 through 400 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 29 through 181 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 182 through 272 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 273 through 303 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 304 through 398 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 29 through 89 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 90 through 141 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 142 through 283 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 284 through 398 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 29 through 181 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 182 through 201 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 202 through 313 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 314 through 371 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 372 through 400 )

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