PDB-8rvr: Crystal structure of Trypanosoma congolense pyruvate kinase in co...

ID or keywords:

Entry

Database: PDB / ID: 8rvr

Title

Crystal structure of Trypanosoma congolense pyruvate kinase in complex with a single-domain antibody (TcoPYK-sdAb42) in the presence of sulfate

Components

Camelid single-domain antibody 42 (sdAb42)
Pyruvate kinase

Keywords

TRANSFERASE / pyruvate kinase / camelid single-domain antibody

Function / homology

Function and homology information

pyruvate kinase / pyruvate kinase activity / potassium ion binding / kinase activity / magnesium ion binding / ATP binding
Similarity search - Function

Biological species

Trypanosoma congolense (eukaryote)

Vicugna pacos (alpaca)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.19 Å

Authors

Sterckx, Y.G.-J.

Funding support

Belgium, 3items

Organization	Grant number	Country
Ghent University Special Research Fund (BOF)	BOF.STG.2018.0009.01/01N01518	Belgium
Research Foundation - Flanders (FWO)	G013518N	Belgium
Research Foundation - Flanders (FWO)	1137622N	Belgium

Citation

Journal: Elife / Year: 2025
Title: Allosteric inhibition of trypanosomatid pyruvate kinases by a camelid single-domain antibody.
Authors: Pinto Torres, J.E. / Claes, M. / Hendrickx, R. / Yuan, M. / Smiejkowska, N. / Van Wielendaele, P. / Hacisuleyman, A. / De Winter, H. / Muyldermans, S. / Michels, P.A.M. / Walkinshaw, M.D. / ...

History

Deposition	Feb 2, 2024	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 16, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8rvr.cif.gz	1.3 MB	Display	PDBx/mmCIF format
PDB format	pdb8rvr.ent.gz	1.1 MB	Display	PDB format
PDBx/mmJSON format	8rvr.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/rv/8rvr ftp://data.pdbj.org/pub/pdb/validation_reports/rv/8rvr	HTTPS FTP

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Related structure data

Related structure data	8rtfC 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	#50 - Feb 2004 Glycolytic Enzymes similarity (11) #21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #235 - Jul 2019 AMPA Receptor similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1)

Deposited unit

A: Pyruvate kinase

B: Pyruvate kinase

C: Pyruvate kinase

D: Pyruvate kinase

E: Pyruvate kinase

F: Pyruvate kinase

G: Camelid single-domain antibody 42 (sdAb42)

H: Camelid single-domain antibody 42 (sdAb42)

I: Camelid single-domain antibody 42 (sdAb42)

J: Camelid single-domain antibody 42 (sdAb42)

K: Camelid single-domain antibody 42 (sdAb42)

L: Camelid single-domain antibody 42 (sdAb42)

hetero molecules

439 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Pyruvate kinase

G: Camelid single-domain antibody 42 (sdAb42)

hetero molecules

defined by author
Evidence: gel filtration, Assembly in solution is a TcoPYK tetramer bound by four copies of sdAb42
73 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Pyruvate kinase

H: Camelid single-domain antibody 42 (sdAb42)

hetero molecules

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

3

C: Pyruvate kinase

I: Camelid single-domain antibody 42 (sdAb42)

hetero molecules

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

4

D: Pyruvate kinase

J: Camelid single-domain antibody 42 (sdAb42)

hetero molecules

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

5

E: Pyruvate kinase

K: Camelid single-domain antibody 42 (sdAb42)

hetero molecules

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

6

F: Pyruvate kinase

L: Camelid single-domain antibody 42 (sdAb42)

hetero molecules

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

Unit cell

Length a, b, c (Å)	167.520, 168.420, 177.130
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	18
Space group name H-M	P2₁2₁2

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Protein / Antibody , 2 types, 12 molecules ABCDEFGHIJKL

#1: Protein	Pyruvate kinase Mass: 56424.305 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Trypanosoma congolense (eukaryote) / Gene: TCIL3000_10_12020 / Production host: Escherichia coli (E. coli) / References: UniProt: G0UYF4, pyruvate kinase
#2: Antibody	Camelid single-domain antibody 42 (sdAb42) Mass: 16416.826 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vicugna pacos (alpaca) / Production host: Escherichia coli (E. coli)

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Non-polymers , 4 types, 144 molecules

#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO₄
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-GLU / GLUTAMIC ACID Type: L-peptide linking / Mass: 147.129 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₅H₉NO₄
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 123 / 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: 2.86 Å³/Da / Density % sol: 56.97 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 100 mM Bis-Tris propane pH 7.5, 200 mM sodium sulfate, 20% PEG 3350

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Data collection

Diffraction	Mean temperature: 80 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 2 / Wavelength: 0.9801 Å
Detector	Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Jun 5, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9801 Å / Relative weight: 1
Reflection	Resolution: 3.19→49.32 Å / Num. obs: 83505 / % possible obs: 99.8 % / Redundancy: 13.8 % / CC_1/2: 0.995 / R_rim(I) all: 0.327 / Net I/σ(I): 9.39
Reflection shell	Resolution: 3.19→3.31 Å / Num. unique obs: 13176 / CC_1/2: 0.646

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Processing

Software

Name	Version	Classification
PHENIX	(1.20.1_4487: ???)	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3.19→49.32 Å / SU ML: 0.51 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 30.91 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2747	4168	5 %
R_work	0.2207	-	-
obs	0.2234	83419	99.7 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 3.19→49.32 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25741	0	118	123	25982

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	26284
X-RAY DIFFRACTION	f_angle_d	1.361	35710
X-RAY DIFFRACTION	f_dihedral_angle_d	6.815	3768
X-RAY DIFFRACTION	f_chiral_restr	0.073	4147
X-RAY DIFFRACTION	f_plane_restr	0.012	4675

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 (%)
3.19-3.23	0.3973	128	0.3845	2450	X-RAY DIFFRACTION	94
3.23-3.27	0.3763	137	0.354	2614	X-RAY DIFFRACTION	100
3.27-3.31	0.3807	138	0.3501	2612	X-RAY DIFFRACTION	100
3.31-3.35	0.4036	139	0.3315	2635	X-RAY DIFFRACTION	100
3.35-3.39	0.4148	137	0.3429	2597	X-RAY DIFFRACTION	100
3.39-3.44	0.3973	138	0.3215	2647	X-RAY DIFFRACTION	100
3.44-3.49	0.3456	138	0.3013	2611	X-RAY DIFFRACTION	100
3.49-3.54	0.3116	136	0.2727	2600	X-RAY DIFFRACTION	100
3.54-3.6	0.3266	137	0.2615	2625	X-RAY DIFFRACTION	100
3.6-3.66	0.2543	138	0.2436	2622	X-RAY DIFFRACTION	100
3.66-3.72	0.2897	138	0.2441	2618	X-RAY DIFFRACTION	100
3.72-3.79	0.298	137	0.2283	2618	X-RAY DIFFRACTION	100
3.79-3.86	0.3051	138	0.2308	2608	X-RAY DIFFRACTION	100
3.86-3.94	0.3072	140	0.2361	2661	X-RAY DIFFRACTION	100
3.94-4.02	0.3249	139	0.2307	2634	X-RAY DIFFRACTION	100
4.02-4.12	0.2903	138	0.2283	2622	X-RAY DIFFRACTION	100
4.12-4.22	0.2759	140	0.1987	2659	X-RAY DIFFRACTION	100
4.22-4.33	0.2616	137	0.199	2610	X-RAY DIFFRACTION	100
4.33-4.46	0.2702	139	0.1888	2633	X-RAY DIFFRACTION	100
4.46-4.61	0.2511	137	0.179	2630	X-RAY DIFFRACTION	100
4.61-4.77	0.213	141	0.1784	2662	X-RAY DIFFRACTION	100
4.77-4.96	0.2316	138	0.1842	2651	X-RAY DIFFRACTION	100
4.96-5.19	0.2574	139	0.1923	2643	X-RAY DIFFRACTION	100
5.19-5.46	0.2259	140	0.2088	2654	X-RAY DIFFRACTION	100
5.46-5.8	0.2909	142	0.2136	2689	X-RAY DIFFRACTION	100
5.8-6.25	0.2994	140	0.2165	2671	X-RAY DIFFRACTION	100
6.25-6.87	0.2582	141	0.2151	2677	X-RAY DIFFRACTION	100
6.88-7.87	0.2487	143	0.1963	2704	X-RAY DIFFRACTION	100
7.87-9.9	0.2103	145	0.1544	2756	X-RAY DIFFRACTION	100
9.9-49.32	0.2452	150	0.2236	2838	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	1.3982	0.34	-0.4943	4.1345	-0.759	0.7005	-0.1286	-0.4147	-0.0717	0.4962	0.0324	0.1782	-0.0233	-0.2571	0.1089	0.6851	-0.1235	-0.0159	0.728	0.037	0.6393	-53.915	32.2256	-51.4025
2	5.1573	0.9509	-0.4802	2.9411	-0.5422	5.2568	0.5222	-2.0892	-0.1398	1.9653	-0.5858	-1.1795	-1.0127	1.6107	0.0125	1.8783	-0.5306	-0.3512	2.1121	0.1131	1.2268	-26.917	26.9105	-32.6087
3	0.5755	0.1728	0.3417	0.2614	0.3059	2.1671	0.0051	-0.1188	-0.1853	0.1308	-0.1029	-0.1421	0.1694	0.1229	0.0792	0.6477	-0.0512	0.0158	0.5876	0.0596	0.7579	-44.487	32.3844	-60.9766
4	4.8064	-0.5515	-1.1656	3.9733	-4.6177	7.9714	0.0408	0.5138	-0.5363	-0.4095	0.2447	0.4748	1.2271	-0.6077	-0.2164	0.7131	-0.2236	-0.0058	0.7282	-0.0276	0.6801	-62.2184	28.0379	-74.602
5	1.8397	1.3765	1.6788	1.5665	0.5723	1.3596	-0.0588	0.2089	-0.0585	0.0614	0.2626	-0.3998	-0.2444	0.3419	-0.169	0.6847	-0.1433	0.0017	0.783	-0.0625	0.8769	-25.4008	54.4548	-58.1179
6	1.805	-0.432	1.3078	5.0256	1.9046	3.3735	-0.8294	-0.2079	0.6163	0.9335	0.5082	0.0791	-0.5569	0.7541	0.3829	0.9527	-0.1001	-0.2023	0.8482	-0.0424	0.9392	-25.5444	73.9881	-47.4884
7	2.046	-2.345	0.3498	3.0026	-0.1139	2.9929	-0.1059	0.3166	1.0326	1.0128	0.1779	-0.621	-0.62	-0.2009	0.0312	1.0516	-0.1823	-0.0661	0.7066	-0.209	0.8708	-36.044	79.3632	-50.7438
8	0.7522	-0.0164	-0.7558	1.2224	-0.1348	2.0722	0.0372	-0.1097	0.2312	0.017	-0.0914	-0.1365	-0.4965	0.2331	0.0612	0.6902	-0.1374	-0.0694	0.455	0.0031	0.8255	-37.4259	62.7743	-61.403
9	1.2501	0.3721	-1.0305	0.7606	0.7359	2.5288	-0.0894	0.3067	0.1544	-0.037	0.1355	-0.1457	-0.1723	-0.0197	-0.0527	0.8077	-0.2627	-0.0541	0.7518	0.0186	0.9108	-23.9782	67.6175	-70.6214
10	2.0248	-0.6608	1.3801	0.3878	-0.0383	2.9139	-0.3215	0.2761	-0.107	-0.1678	0.3758	-0.6555	-1.0994	0.7665	0.1253	1.1798	-0.4448	-0.0722	1.2049	0.0659	1.0575	-10.9785	73.7364	-73.4427
11	9.9462	-2.1637	0.0889	5.5533	2.5007	6.1808	0.839	-0.2513	0.5811	-1.0331	0.0339	-0.8127	-0.6746	0.5426	-0.705	1.0697	-0.3839	0.0797	0.8685	-0.2372	0.8414	-16.1336	65.8114	-80.8514
12	3.2332	0.6946	0.4738	2.3127	0.6849	1.4638	0.0393	0.778	-0.1922	-0.146	-0.1334	0.1749	0.3336	-0.0204	0.0221	0.7461	-0.1819	0.0629	0.7513	-0.0515	0.5987	-52.1748	30.974	-122.1488
13	1.0991	0.4844	-0.5776	4.4767	-0.9302	4.8881	-0.4174	0.6021	0.4276	-0.833	0.1748	-0.8638	-1.7167	0.1114	0.2727	1.5705	-0.3991	0.0693	1.2122	0.0229	1.0087	-60.7692	55.6905	-142.2886
14	4.8747	3.1853	-1.8108	7.1397	-3.4282	4.0488	-0.3107	-0.3664	-0.2188	-0.2255	-0.4255	-1.5049	-0.3458	0.4668	0.4438	0.7998	-0.0022	-0.0326	0.9848	0.205	1.1825	-64.3135	50.339	-133.3663
15	1.6486	0.1037	-0.223	0.867	-0.1215	1.7029	0.0018	0.2887	0.1944	-0.0729	0.0733	0.061	0.0291	-0.2454	-0.0631	0.5586	-0.0958	-0.0398	0.6263	-0.0329	0.7161	-52.9088	42.7596	-114.0061
16	3.7971	0.3705	3.5533	5.1442	-0.8479	6.8663	0.1022	-0.2668	-0.4147	0.1292	-0.098	0.3658	0.9513	-1.252	-0.0008	0.6102	-0.2162	0.0767	0.7137	-0.0839	0.6203	-59.4731	25.769	-101.5483
17	1.9998	2.0002	2.0001	2.0002	4.0084	1.9999	-3.9994	-3.5675	-8.7014	6.7907	-3.6738	1.3673	10.9734	0.8473	7.6805	1.5808	-0.1511	-0.3189	0.4415	0.2342	0.9331	-48.2899	9.5088	-96.6841
18	1.8673	0.4296	-0.2853	3.0644	-0.0095	1.2589	0.2117	0.1709	0.4459	-0.394	0.0014	-0.6562	-0.7257	0.9865	-0.1669	0.8463	-0.3391	0.0244	1.1331	0.1181	0.7631	-22.1054	59.7813	-124.0746
19	3.0015	0.7324	0.1196	4.5994	1.9849	0.9391	0.3204	0.3003	-0.2562	-0.9247	-0.2435	-0.4673	-0.3962	0.6732	-0.0107	0.9177	0.0163	0.2642	1.4463	0.0755	1.0153	-12.2299	34.4904	-136.7869
20	1.3664	0.4995	0.5885	1.53	0.5323	2.1332	-0.0279	0.2304	0.1109	0.0348	-0.0237	-0.2523	-0.4024	0.851	0.049	0.5981	-0.2383	0.041	0.7699	0.0386	0.7143	-23.5545	53.6987	-111.6432
21	5.3204	-0.707	0.2285	3.8498	2.0826	2.6664	1.262	0.2663	1.9241	0.3351	0.1645	-0.4958	-1.2299	1.5257	-1.4579	1.41	-0.8913	0.0066	1.847	0.3004	1.2599	-15.3518	77.9038	-101.8153
22	6.1555	-1.5959	-1.6523	2.3362	0.4511	9.0284	-0.052	-1.231	0.6392	0.092	0.5109	-0.8601	-1.0176	0.5719	-0.2082	0.816	-0.334	-0.0146	0.7481	0.0335	0.9841	-22.2447	71.4903	-94.0016
23	1.9999	2	2.0001	2	2	2	-1.8209	1.7429	-3.7393	-9.5539	2.4878	-8.0699	6.1574	0.6388	-0.6798	1.1254	-0.2	-0.0609	0.2252	-0.2837	1.3617	-30.5537	86.3988	-98.3427
24	1.0517	0.6013	-1.2163	0.8696	-1.5693	2.9779	0.7208	-0.5678	-0.0897	0.7411	-0.8247	-0.1502	-0.1469	0.8975	0.11	1.4685	-0.7487	-0.2755	1.4346	0.1279	0.7766	-58.0161	17.2058	-14.9424
25	2.8678	-0.2731	-1.5352	2.691	-1.8916	2.858	0.2495	0.902	0.4192	1.4457	-0.7474	-0.211	0.3723	-1.0682	0.441	1.238	-0.4019	0.0693	1.0891	0.1459	0.7511	-60.4415	33.4361	-28.4366
26	1.8471	-0.3073	-0.9529	2.0865	-0.3053	3.0782	0.1943	0.1825	0.4711	0.1961	0.04	0.19	-0.2256	-0.4931	-0.0394	1.3063	-0.4993	0.2066	1.2761	0.0213	0.9898	-75.5009	35.1084	-18.3824
27	0.2507	0.1667	0.7703	0.9473	1.5852	2.1334	0.5726	-0.1783	0.1968	0.8108	-0.4715	-0.0001	0.1723	-0.1628	-0.0757	1.513	-0.7424	0.0176	1.4905	0.065	0.7507	-69.2964	16.9958	-13.3123
28	2.5295	0.7088	-0.9096	4.8502	0.3628	2.0713	0.3015	0.053	0.1117	-0.3532	-0.2004	-0.5883	-0.389	-0.1367	-0.051	1.082	-0.5696	0.1476	1.3653	0.0566	0.8672	-70.0485	9.2332	-31.4992
29	5.9883	-0.3585	3.3815	4.9584	1.2848	4.7162	-0.6295	0.4545	0.891	-0.7441	1.436	-0.6639	-0.0881	0.0881	-0.6025	1.079	-0.5965	0.0716	1.3425	0.2809	0.7897	-78.8099	1.4186	-29.6174
30	3.7701	-0.2892	2.8696	2.0593	0.1051	2.2881	-0.5708	0.0175	0.1777	-0.0373	-0.0819	-0.9713	0.3643	1.4908	0.7571	1.6137	0.9886	0.1205	2.1429	0.2139	0.935	-4.3062	107.7106	-6.1867
31	1.4324	0.9149	-0.199	2.4721	-0.9473	3.2735	0.064	-0.0518	0.1779	-0.2303	0.0281	0.0629	0.794	0.082	-0.0291	1.2469	0.3762	-0.0849	1.7168	0.0998	0.8434	-32.0962	102.9256	-25.013
32	1.3686	0.9838	0.5142	0.781	-0.1663	8.4345	0.3691	-0.0491	0.252	-1.3023	-0.7099	0.5235	1.4842	-0.2962	-0.2098	1.5802	0.846	-0.2285	1.5001	0.1349	1.1032	-30.9072	95.272	-9.7083
33	0.1602	-1.0653	-0.3391	-0.1675	-0.5636	0.3249	0.9993	0.1118	0.5498	-0.7022	-0.9857	0.2929	0.758	0.8371	-0.0308	1.9409	1.1701	-0.1027	2.2378	0.0667	0.6542	-15.496	100.4701	-14.26
34	1.6441	1.1461	-0.9961	1.6058	-0.6734	0.955	1.0328	1.1669	0.5389	-1.0622	-0.9412	1.0776	0.6991	1.0183	-0.2413	2.5412	1.5759	-0.0469	2.5274	0.1472	0.2739	-6.5369	96.2203	-32.377
35	2.6996	-1.6649	0.0952	6.3295	2.085	2.7561	0.2729	0.3428	0.0614	0.4917	-0.871	0.5988	0.4987	-0.5816	0.4775	0.6516	0.009	0.1009	1.2009	0.1179	1.0745	-80.8553	61.2278	-45.5519
36	3.8194	-0.2425	-2.7666	4.8766	-0.2158	4.3322	-0.1985	0.6003	0.2766	0.1805	0.1252	0.3238	0.1281	-0.3429	0.0539	0.5844	-0.0799	-0.0238	0.6955	0.0429	0.8218	-71.0946	61.9869	-52.1135
37	8.8961	-3.867	-3.0291	3.1502	3.8485	5.5857	-0.6626	-0.6545	0.6569	0.7085	0.9055	0.5284	0.7432	0.4582	-0.1168	0.8635	-0.0781	-0.121	0.8211	0.0999	0.9086	-70.1901	61.0963	-43.3655
38	4.1717	-1.3752	-0.0545	0.4423	-0.2326	3.0829	-0.423	-0.5998	0.6051	-0.2853	0.4209	0.0055	0.1659	-0.4388	-0.1886	0.8386	-0.1037	-0.0875	0.774	-0.0456	1.1051	-80.8478	69.355	-49.0916
39	9.4226	-4.9858	3.4561	4.8911	-1.9175	4.6251	-0.3864	1.5213	0.5687	-0.8592	0.4893	-0.6923	-0.3884	0.1079	-0.4314	0.7693	0.01	-0.0527	0.9414	-0.0727	0.8014	-64.5303	61.3152	-58.4424
40	5.8036	3.3322	-0.8068	7.4196	-4.8731	3.6813	-0.1643	-0.285	1.0655	-0.7649	0.3551	0.8469	0.4198	0.2902	-0.3193	0.7642	0.0177	0.0317	0.9034	-0.1547	0.9988	-73.8559	57.3931	-58.7913
41	1.1384	-2.156	0.2828	4.6713	-1.9388	3.2961	-0.0936	0.5464	0.6296	-0.2127	0.0194	0.5179	-0.1786	-0.3623	-0.2733	0.8091	0.6332	0.1348	0.2068	0.1415	1.3948	-87.658	69.4097	-45.9707
42	3.3769	1.6618	-1.1792	6.3688	-0.071	2.3432	0.3378	-0.1177	-0.5029	-0.1452	-0.9642	-1.9185	0.0647	0.8778	0.3522	0.8039	-0.099	0.0288	1.6402	0.1775	1.1105	-0.689	34.9442	-45.9159
43	4.7542	-1.3009	2.5105	4.5822	-0.1944	3.0697	-0.264	0.1533	-0.2677	-0.5208	0.1087	-0.2811	0.1681	0.5093	0.207	0.6925	-0.0395	0.1056	1.0904	0.0634	0.966	-10.6322	35.8378	-52.3008
44	5.5463	-3.5861	-1.2964	8.9476	0.4406	4.6978	0.2625	-0.7495	0.2411	0.0787	0.2693	-0.7533	0.1419	0.3733	-0.443	0.7646	-0.0533	-0.0219	1.1182	0.0212	0.9477	-11.0123	33.1146	-43.8639
45	3.8778	-0.8748	0.9862	4.2514	-0.8807	5.2642	0.4004	0.6507	-0.1453	-0.7936	-0.3742	-0.4029	0.3096	1.0301	0.239	0.7164	0.0266	0.1061	0.9809	-0.0972	0.9916	-5.783	32.6902	-53.7666
46	9.8905	-3.8079	-2.9105	1.7268	0.4601	2.5298	0.7879	-0.7211	2.2137	-0.8228	-0.6367	1.5077	-1.7048	0.4542	0.2901	1.7068	-0.5277	-0.048	0.5161	0.2389	1.5412	-43.6636	82.6991	-128.5997
47	3.6914	-0.413	0.3639	2.4251	-1.1494	2.807	-0.3693	-0.0891	0.5205	-0.1784	0.0595	0.8023	-0.5954	-0.0291	0.239	1.0698	-0.0945	-0.2304	0.8241	0.2711	1.353	-53.2675	77.6555	-126.9051
48	5.4855	2.0918	0.184	7.1194	-0.2182	8.7832	-0.3643	0.7231	1.2639	-0.6026	0.6442	1.1177	-1.7759	-0.5829	-0.1206	0.9866	-0.1398	-0.2445	1.0405	0.3414	1.3486	-52.2651	75.5244	-134.4614
49	0.1093	-0.08	-0.2317	0.0288	0.1166	0.4717	-0.0264	0.2838	-0.0741	-0.1065	0.0939	1.5719	-0.8165	0.1819	-0.191	1.6093	0.0879	-0.2197	0.8537	0.0741	2.1981	-58.3613	84.8359	-127.3453
50	8.9526	-0.7013	-0.2855	4.2152	4.2147	4.3418	0.2702	0.0359	1.3257	0.465	0.4127	0.1733	0.3187	-0.0775	-0.7587	1.4526	-0.0005	-0.0905	0.7376	0.0812	1.1207	-49.8327	75.7299	-119.0587
51	1.4158	-0.8356	-0.2788	6.0232	0.007	1.8335	0.3372	0.2296	-0.4249	-0.341	-0.0868	0.954	-0.2341	-0.301	0.0225	1.5168	0.2286	-0.8303	0.21	0.0582	2.897	-60.467	92.4641	-132.302
52	5.3573	-3.6392	-0.488	5.0165	2.2646	3.4936	-0.4772	-0.8039	-0.4341	-0.3478	0.6928	0.1551	0.2704	0.1856	-0.3063	1.0218	0.0332	-0.1949	0.8989	0.0441	0.9561	-24.0199	6.7951	-127.025
53	2.611	-0.0332	1.3488	6.7181	0.0131	2.7415	-0.5655	-0.4988	-0.8147	-0.2413	0.0902	2.0059	-0.1659	-0.1341	0.4004	0.624	0.0387	-0.0067	0.6301	0.0083	0.9467	-33.8645	18.8653	-123.8649
54	7.7993	1.8058	-2.8259	2.1745	1.7509	8.3863	0.3137	-0.3438	-1.06	1.3928	-0.676	0.2152	1.7145	1.2008	0.2011	1.0211	0.1726	-0.239	0.9687	-0.0078	0.9118	-20.9218	8.3717	-115.5791
55	3.6033	-0.3934	-0.9714	3.1694	0.9107	1.2317	-0.2379	-0.2932	-0.5091	0.0682	0.266	0.0761	-0.0966	0.2302	-0.0334	0.5851	-0.0097	-0.0214	0.7779	0.0156	0.9592	-19.2974	15.4914	-124.2973
56	8.7889	0.987	1.5145	2.1099	-0.5543	6.0836	0.1035	-0.7396	-0.5436	1.4901	0.4928	0.0513	0.5632	-0.3677	-0.6263	0.7358	-0.0192	0.0365	1.0266	0.0187	0.8059	-27.9055	18.5995	-114.9805
57	4.8086	-0.9313	-2.9581	1.7309	1.5843	5.8954	0.1974	0.2957	-0.548	0.2685	-0.4265	-1.5865	0.1796	0.1093	0.2852	0.7815	0.0567	-0.0079	0.4146	0.0937	1.3385	-15.1929	0.1064	-125.5758
58	2.6834	1.4032	-3.614	6.6768	0.7532	6.0329	-1.0648	-0.0316	-1.3881	-0.3175	-0.1837	0.0861	1.189	0.7781	0.7786	1.8102	-0.1256	0.8063	1.6223	-0.5092	1.873	-35.4025	7.8218	-20.0085
59	1.8069	0.1831	-2.7544	7.8616	1.935	4.8316	-0.13	0.2368	-0.0911	2.0212	0.0443	-0.9667	1.5046	0.1471	-0.1096	1.5772	-0.1847	-0.3029	2.2443	-0.0139	1.3951	-21.0977	4.4637	-12.6647
60	4.3425	-1.6195	4.2049	5.427	0.3246	4.8294	-0.1223	0.9262	-0.8574	-0.0048	-0.6083	0.7683	1.0207	1.5884	0.749	1.8888	-0.6634	-0.3799	1.5243	0.3188	1.254	-48.4079	13.2178	-18.3639
61	8.4143	-4.2159	-2.0827	4.1704	2.6752	4.1845	-0.739	0.0187	-0.2657	0.1877	0.1635	-0.2634	2.9858	0.713	0.5094	2.3234	0.5442	0.1633	1.9703	0.1884	1.1062	-36.708	0.587	-12.6368
62	2.8605	-0.6005	0.6067	1.7575	0.9568	1.6764	0.0054	-0.7372	0.3639	0.3684	0.1758	-0.4382	0.7529	0.3702	-0.0984	1.522	-0.1508	-0.2785	1.5311	0.0447	1.0886	-33.8276	3.6646	-8.6745
63	2.8637	-2.3586	0.882	2.3861	-1.6988	2.3921	0.0381	0.901	-2.4421	0.6293	-0.3325	-0.0061	-2.3422	0.5405	0.2281	1.6489	0.0503	-0.1358	1.5366	-0.016	1.6753	-4.3552	131.5181	-21.4862
64	3.9065	-0.73	1.0174	3.5529	0.6368	2.9969	0.1564	0.2876	-0.5182	-0.846	-0.1539	-1.0351	-1.8069	1.0132	-0.0517	1.5686	-0.1071	0.1658	1.7972	0.2019	0.9996	-0.6871	133.6822	-11.7001
65	4.1915	1.1078	-2.2678	4.6082	-0.5985	3.2418	0.0012	0.8855	-0.001	0.3517	1.0284	-0.5262	-1.685	-1.3712	-0.7967	1.9843	0.2048	-0.1853	1.8844	-0.1989	0.9646	-1.3152	141.2416	-8.8787
66	2.3728	1.9186	1.7824	5.6908	3.1954	2.0307	-0.3232	-0.3798	-0.3582	-0.1247	0.6971	-0.6942	-0.7179	1.0605	-0.6657	1.4482	-0.0077	0.0351	2.0395	0.2343	1.2793	2.8553	131.0861	-13.362

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 98 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 99 through 183 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 184 through 404 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 405 through 500 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 2 through 44 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 45 through 75 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 76 through 204 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 205 through 392 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 393 through 442 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 443 through 467 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 468 through 501 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 2 through 75 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 76 through 166 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 167 through 204 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 205 through 404 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 405 through 499 )
17	X-RAY DIFFRACTION	18	chain 'D' and (resid 2 through 99 )
18	X-RAY DIFFRACTION	19	chain 'D' and (resid 100 through 204 )
19	X-RAY DIFFRACTION	20	chain 'D' and (resid 205 through 442 )
20	X-RAY DIFFRACTION	21	chain 'D' and (resid 443 through 468 )
21	X-RAY DIFFRACTION	22	chain 'D' and (resid 469 through 499 )
22	X-RAY DIFFRACTION	24	chain 'E' and (resid 2 through 44 )
23	X-RAY DIFFRACTION	25	chain 'E' and (resid 45 through 75 )
24	X-RAY DIFFRACTION	26	chain 'E' and (resid 76 through 274 )
25	X-RAY DIFFRACTION	27	chain 'E' and (resid 275 through 425 )
26	X-RAY DIFFRACTION	28	chain 'E' and (resid 426 through 480 )
27	X-RAY DIFFRACTION	29	chain 'E' and (resid 481 through 500 )
28	X-RAY DIFFRACTION	30	chain 'F' and (resid 2 through 22 )
29	X-RAY DIFFRACTION	31	chain 'F' and (resid 23 through 248 )
30	X-RAY DIFFRACTION	32	chain 'F' and (resid 249 through 273 )
31	X-RAY DIFFRACTION	33	chain 'F' and (resid 274 through 425 )
32	X-RAY DIFFRACTION	34	chain 'F' and (resid 426 through 499 )
33	X-RAY DIFFRACTION	35	chain 'G' and (resid 1 through 17 )
34	X-RAY DIFFRACTION	36	chain 'G' and (resid 18 through 73 )
35	X-RAY DIFFRACTION	37	chain 'G' and (resid 74 through 89 )
36	X-RAY DIFFRACTION	38	chain 'G' and (resid 90 through 104 )
37	X-RAY DIFFRACTION	39	chain 'G' and (resid 105 through 113 )
38	X-RAY DIFFRACTION	40	chain 'G' and (resid 114 through 123 )
39	X-RAY DIFFRACTION	41	chain 'G' and (resid 124 through 130 )
40	X-RAY DIFFRACTION	42	chain 'H' and (resid 1 through 17 )
41	X-RAY DIFFRACTION	43	chain 'H' and (resid 18 through 70 )
42	X-RAY DIFFRACTION	44	chain 'H' and (resid 71 through 89 )
43	X-RAY DIFFRACTION	45	chain 'H' and (resid 90 through 130 )
44	X-RAY DIFFRACTION	46	chain 'I' and (resid 1 through 9 )
45	X-RAY DIFFRACTION	47	chain 'I' and (resid 10 through 73 )
46	X-RAY DIFFRACTION	48	chain 'I' and (resid 74 through 90 )
47	X-RAY DIFFRACTION	49	chain 'I' and (resid 91 through 105 )
48	X-RAY DIFFRACTION	50	chain 'I' and (resid 106 through 123 )
49	X-RAY DIFFRACTION	51	chain 'I' and (resid 124 through 130 )
50	X-RAY DIFFRACTION	52	chain 'J' and (resid 1 through 17 )
51	X-RAY DIFFRACTION	53	chain 'J' and (resid 18 through 39 )
52	X-RAY DIFFRACTION	54	chain 'J' and (resid 40 through 51 )
53	X-RAY DIFFRACTION	55	chain 'J' and (resid 52 through 104 )
54	X-RAY DIFFRACTION	56	chain 'J' and (resid 105 through 123 )
55	X-RAY DIFFRACTION	57	chain 'J' and (resid 124 through 131 )
56	X-RAY DIFFRACTION	58	chain 'K' and (resid 1 through 9 )
57	X-RAY DIFFRACTION	59	chain 'K' and (resid 10 through 23 )
58	X-RAY DIFFRACTION	60	chain 'K' and (resid 24 through 34 )
59	X-RAY DIFFRACTION	61	chain 'K' and (resid 35 through 51 )
60	X-RAY DIFFRACTION	62	chain 'K' and (resid 52 through 130 )
61	X-RAY DIFFRACTION	63	chain 'L' and (resid 1 through 7 )
62	X-RAY DIFFRACTION	64	chain 'L' and (resid 8 through 70 )
63	X-RAY DIFFRACTION	65	chain 'L' and (resid 71 through 98 )
64	X-RAY DIFFRACTION	66	chain 'L' and (resid 99 through 130 )

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