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

ID or keywords:

Entry

Database: PDB / ID: 8rtf

Title

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

Components

Camelid single-domain antibody 42 (sdAb42)
Pyruvate kinase

Keywords

TRANSFERASE / pyruvate kinase / 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: 2.8 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	Jan 26, 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	8rtf.cif.gz	1.3 MB	Display	PDBx/mmCIF format
PDB format	pdb8rtf.ent.gz	1.1 MB	Display	PDB format
PDBx/mmJSON format	8rtf.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8rtf_validation.pdf.gz	583.7 KB	Display	wwPDB validaton report
Full document	8rtf_full_validation.pdf.gz	724.1 KB	Display
Data in XML	8rtf_validation.xml.gz	150.4 KB	Display
Data in CIF	8rtf_validation.cif.gz	192.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/rt/8rtf ftp://data.pdbj.org/pub/pdb/validation_reports/rt/8rtf	HTTPS FTP

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Related structure data

Related structure data	8rvrC 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)

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

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

1

A: Pyruvate kinase

B: Pyruvate kinase

C: Pyruvate kinase

D: 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)

hetero molecules

defined by author
Evidence: gel filtration, Assembly in solution is a TcoPYK tetramer bound by four copies of sdAb42
292 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: Pyruvate kinase

K: Camelid single-domain antibody 42 (sdAb42)

hetero molecules

E: Pyruvate kinase

K: Camelid single-domain antibody 42 (sdAb42)

hetero molecules

F: Pyruvate kinase

L: Camelid single-domain antibody 42 (sdAb42)

hetero molecules

F: Pyruvate kinase

L: Camelid single-domain antibody 42 (sdAb42)

hetero molecules

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

Unit cell

Length a, b, c (Å)	167.520, 170.810, 177.620
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	18
Space group name H-M	P2₁2₁2

#1: Protein	Pyruvate kinase Mass: 56424.305 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Details: GOL is glycerol / 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)
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 86 / Source method: isolated from a natural source / Formula: H₂O
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: 2.91 Å³/Da / Density % sol: 57.69 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.5 / Details: 100 mM MES pH 6.5, 200 mM MgCl2, 10% PEG 4000

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Data collection

Diffraction	Mean temperature: 80 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 1 / Wavelength: 0.98 Å
Detector	Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Jul 4, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.98 Å / Relative weight: 1
Reflection	Resolution: 2.8→48.35 Å / Num. obs: 125473 / % possible obs: 99.8 % / Redundancy: 10.2 % / CC_1/2: 0.998 / R_rim(I) all: 0.139 / Net I/σ(I): 12.53
Reflection shell	Resolution: 2.8→2.97 Å / Redundancy: 10.2 % / Num. unique obs: 19843 / CC_1/2: 0.612 / R_rim(I) all: 2.053 / % possible all: 99.1

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Processing

Software

Name	Version	Classification
PHENIX	(1.19.2_4158: ???)	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.8→48.35 Å / SU ML: 0.48 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 31.1 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2719	6268	5 %
R_work	0.2282	-	-
obs	0.2303	125399	99.78 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.8→48.35 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25737	0	70	86	25893

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.016	26310
X-RAY DIFFRACTION	f_angle_d	1.823	35735
X-RAY DIFFRACTION	f_dihedral_angle_d	9.329	3762
X-RAY DIFFRACTION	f_chiral_restr	0.124	4148
X-RAY DIFFRACTION	f_plane_restr	0.023	4685

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 (%)
2.8-2.83	0.4789	196	0.4497	3730	X-RAY DIFFRACTION	96
2.83-2.86	0.4308	208	0.3961	3945	X-RAY DIFFRACTION	100
2.86-2.9	0.4447	208	0.3763	3939	X-RAY DIFFRACTION	100
2.9-2.94	0.396	205	0.3446	3913	X-RAY DIFFRACTION	100
2.94-2.97	0.3475	208	0.304	3950	X-RAY DIFFRACTION	100
2.97-3.02	0.316	207	0.3023	3942	X-RAY DIFFRACTION	100
3.02-3.06	0.3226	208	0.2957	3948	X-RAY DIFFRACTION	100
3.06-3.1	0.3253	209	0.2967	3968	X-RAY DIFFRACTION	100
3.1-3.15	0.3607	206	0.3042	3899	X-RAY DIFFRACTION	100
3.15-3.2	0.3426	207	0.3142	3936	X-RAY DIFFRACTION	100
3.2-3.26	0.3832	207	0.3325	3944	X-RAY DIFFRACTION	100
3.26-3.32	0.3696	208	0.323	3947	X-RAY DIFFRACTION	100
3.32-3.38	0.3391	210	0.2866	3982	X-RAY DIFFRACTION	100
3.38-3.45	0.3212	207	0.2658	3925	X-RAY DIFFRACTION	100
3.45-3.53	0.3016	208	0.2565	3952	X-RAY DIFFRACTION	100
3.53-3.61	0.3275	207	0.2435	3946	X-RAY DIFFRACTION	100
3.61-3.7	0.3239	211	0.2506	4002	X-RAY DIFFRACTION	100
3.7-3.8	0.3151	209	0.2465	3966	X-RAY DIFFRACTION	100
3.8-3.91	0.2932	208	0.2358	3950	X-RAY DIFFRACTION	100
3.91-4.04	0.2775	210	0.2191	3992	X-RAY DIFFRACTION	100
4.04-4.18	0.2549	209	0.2067	3964	X-RAY DIFFRACTION	100
4.18-4.35	0.2446	209	0.1987	3978	X-RAY DIFFRACTION	100
4.35-4.55	0.2382	209	0.1912	3975	X-RAY DIFFRACTION	100
4.55-4.79	0.2241	211	0.1815	4024	X-RAY DIFFRACTION	100
4.79-5.09	0.2323	210	0.1841	3992	X-RAY DIFFRACTION	100
5.09-5.48	0.2362	212	0.1985	4011	X-RAY DIFFRACTION	100
5.48-6.03	0.2748	212	0.2187	4039	X-RAY DIFFRACTION	100
6.03-6.9	0.2767	214	0.218	4054	X-RAY DIFFRACTION	100
6.9-8.68	0.2121	214	0.189	4083	X-RAY DIFFRACTION	100
8.68-48.35	0.2092	221	0.1977	4235	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	1.1446	0.6064	-0.273	1.8957	0.0208	0.8698	-0.0008	-0.214	-0.0593	0.2335	-0.0043	0.0878	0.1119	-0.0178	0.0188	0.6956	-0.2215	-0.0145	0.6916	0.0248	0.6052	-53.924	32.718	-51.542
2	1.8556	0.2755	-0.1754	0.9389	-0.5484	1.5437	0.6627	-1.4479	-0.0771	1.1911	-0.6528	-0.3799	-0.4363	0.7046	-0.1848	1.8701	-0.5599	-0.2278	2.1323	0.162	1.563	-26.736	27.055	-32.92
3	1.2583	0.2131	0.2231	0.436	-0.2172	1.9177	0.0385	-0.0901	-0.0928	0.0982	-0.1382	-0.1308	0.0947	0.1765	0.0726	0.6421	-0.1675	0.0023	0.6127	0.0462	0.6783	-44.485	32.853	-61.125
4	3.1062	-0.5824	-1.9246	2.7308	-2.9508	4.6977	0.0695	0.1784	-0.3358	-0.2471	0.0549	0.3882	0.6466	-0.5414	-0.0613	0.6489	-0.2335	-0.0753	0.6946	-0.0313	0.6206	-62.253	28.587	-74.694
5	0.2789	0.2001	0.609	1.1561	0.2486	0.5886	-0.1	0.0694	-0.0026	-0.0398	0.1234	-0.4452	-0.2992	0.4034	0.0351	0.7853	-0.3158	-0.0186	0.8837	-0.0123	0.8466	-25.198	54.98	-58.299
6	0.2172	-0.1687	0.3501	1.6403	0.4933	1.0473	-0.2402	-0.414	0.3764	0.5178	0.3086	-0.0345	-0.3895	0.7951	-0.0887	1.0514	-0.4556	-0.0213	1.0687	-0.1339	1.0226	-25.168	74.582	-47.589
7	1.3004	-1.0664	-0.0124	1.4911	-0.8883	1.4843	-0.1486	0.4805	0.6029	0.6947	0.0136	-0.2957	-0.4475	-0.2491	-0.0817	1.1304	-0.2921	-0.0145	0.8481	-0.1485	0.9977	-35.728	79.981	-50.915
8	1.1598	0.0953	-0.7325	1.3124	-0.0045	1.8058	0.0668	-0.1535	0.1341	0.0954	-0.1123	-0.0281	-0.4659	0.1915	0.0198	0.7949	-0.2751	-0.0448	0.6566	0.0176	0.7807	-37.249	63.389	-61.583
9	0.7522	0.3964	-0.4454	1.1723	1.0405	1.6508	0.0053	-0.1503	0.2069	0.0756	0.0189	0.1047	-0.2584	0.2068	-0.0039	0.8826	-0.3942	-0.0078	0.8285	0.0118	0.8461	-23.725	68.136	-70.864
10	0.5268	-0.0852	-0.5069	2.8062	0.0373	0.6385	-0.0999	0.2873	0.549	0.2836	0.7835	-1.501	-1.3221	1.2806	-0.4519	1.3392	-0.6149	-0.0047	1.2425	0.001	1.2889	-10.386	73.947	-73.347
11	4.4111	-0.2459	-0.077	4.4257	1.5734	4.2465	-0.1588	0.2506	1.1234	-0.4397	0.09	-1.2232	-1.0156	0.462	-0.1528	1.1366	-0.4876	0.06	1.1244	-0.0043	0.944	-15.905	66.272	-80.997
12	2.2338	1.0789	0.2065	1.3876	-0.001	1.3472	-0.0009	0.6208	-0.2819	-0.0229	0.023	0.0366	0.212	-0.1762	-0.0172	0.68	-0.029	0.014	0.9278	-0.0885	0.7138	-52.331	31.209	-122.375
13	1.1952	1.3914	-0.3869	2.6029	0.3024	2.3014	-0.4441	0.6871	0.6975	-1.0114	0.2022	0.1052	-1.286	0.0792	0.024	1.6798	-0.231	-0.134	1.3499	0.223	1.1618	-61.105	56.056	-142.458
14	2.2441	0.375	-0.9647	2.5734	-1.0241	2.285	-0.0752	0.4634	0.9471	-0.8029	0.2396	-0.2338	-0.5532	-0.2774	-0.1537	1.1352	0.0495	0.0207	1.3137	0.2537	1.2891	-64.567	50.684	-133.569
15	1.4093	0.226	-0.0722	1.1282	-0.394	2.1335	0.0775	0.3987	0.1709	0.0442	-0.0408	0.0583	-0.2117	-0.3109	-0.0502	0.6314	0.0083	-0.0023	0.7621	0.0011	0.6609	-53.041	43.118	-114.3
16	2.2344	0.6626	2.3804	3.1137	-0.693	4.6563	0.3018	-0.1473	-0.3369	0.2236	-0.087	0.2306	0.5325	-0.9949	-0.0826	0.7172	-0.1225	0.0124	0.8519	-0.0645	0.6709	-59.612	26.084	-101.728
17	5.3312	0.8616	-4.7791	3.1288	0.4665	5.399	1.1875	-14.3411	-17.749	-4.3051	-2.3417	6.5305	10.0597	-4.5189	1.1435	1.4878	0.0794	-0.2512	1.1521	0.0881	1.5783	-48.455	9.504	-96.686
18	0.8969	0.2899	0.3022	2.0183	-0.6041	1.3251	0.3699	0.2231	0.3665	-0.2308	-0.2112	-0.3827	-0.8372	0.4624	-0.0789	0.8924	-0.15	0.0527	0.9452	0.1577	0.7536	-22.06	60.089	-124.538
19	2.4046	0.2438	0.0166	3.1585	0.7295	1.8449	0.3112	0.3291	-0.3022	-0.7296	-0.5624	-0.2353	0.0102	0.291	0.1677	0.9304	0.1695	0.2036	1.1967	0.1028	1.0655	-12.175	34.495	-137.084
20	1.2166	0.5417	-0.0304	1.3228	0.2622	1.5061	0.1338	0.012	0.102	0.1239	-0.1732	-0.2299	-0.4668	0.6097	0.0328	0.6927	-0.174	0.0606	0.7827	0.0865	0.7263	-23.504	54.049	-112.03
21	3.1673	0.2565	-0.7041	3.74	0.8787	2.4074	0.5274	-0.1229	1.5395	0.4365	0.2523	-0.2696	-1.1808	0.8806	-0.8215	1.496	-0.7091	0.1801	1.2736	0.069	1.3238	-15.231	78.416	-102.335
22	3.5922	0.7891	-0.2801	6.3289	0.8903	6.9649	-0.0574	-0.3388	0.9556	0.7217	0.017	-0.6811	-0.7723	1.4563	-0.0304	1.2098	-0.2531	0.1332	1.0837	0.0256	0.9233	-22.135	71.966	-94.46
23	2.9767	-2.4764	-0.2528	3.0393	1.3071	2.9713	-2.9161	-5.5231	-0.5092	-5.1779	5.6854	-13.2581	6.7439	2.659	-2.8588	1.4982	-0.071	-0.4477	1.2492	0.2451	1.3635	-30.579	87.289	-98.616
24	1.7421	0.1522	-1.4995	1.274	-0.5718	2.0719	0.4572	-0.4327	-0.4421	0.6482	-0.7484	-0.7494	0.0233	0.9315	-0.0242	1.3764	-0.7521	-0.3222	1.2538	0.072	0.7625	-58.113	17.489	-14.954
25	2.1285	0.3306	-0.5396	1.0349	-0.9495	1.9182	0.7808	-0.5684	0.1792	1.1272	-0.8551	-0.3537	-0.04	-0.2546	-0.1129	1.2345	-0.5863	0.0904	0.968	0.0069	0.617	-60.365	33.764	-28.478
26	1.6205	-0.936	-0.801	1.7551	-0.6347	2.4458	0.206	-0.4164	0.4379	0.3767	-0.1869	0.1094	-0.8043	-0.4317	-0.0065	1.2962	-0.4718	0.1629	1.0918	-0.1634	0.8807	-75.429	35.496	-18.487
27	0.0136	0.0504	0.2841	1.7975	1.3811	1.7119	0.6744	-0.6908	0.1475	1.1005	-0.7845	-0.059	0.1266	-0.0973	0.0902	1.5664	-0.8587	-0.0416	1.3677	0.0828	0.6507	-69.443	17.232	-13.346
28	1.7076	0.7999	-1.0673	4.2498	0.2948	1.9905	0.2466	0.0283	-0.0713	-0.2594	-0.3896	-0.5766	-0.1215	0.4636	0.1285	1.1045	-0.5076	0.0051	0.8779	0.0598	0.6946	-70.043	9.49	-31.728
29	4.0124	2.3433	-0.8122	2.24	1.2788	3.3019	0.5556	0.8351	0.3191	-0.254	-0.3184	-0.1778	-0.0516	-0.4169	-0.0701	1.2843	-0.4708	-0.027	1.2721	0.1178	0.9154	-77.864	1.083	-29.266
30	0.917	-0.2042	1.2075	0.9191	0.7098	2.1512	-0.5226	0.7832	0.1689	0.5887	0.2293	-1.0325	0.8208	1.6193	0.3186	1.4994	0.5804	0.1791	1.6027	0.1898	1.01	-4.109	109.311	-6.228
31	0.6521	0.681	0.4302	1.4298	-1.442	2.5091	-0.0877	0.1822	0.0221	-0.1339	0.1773	-0.0124	0.8502	-0.1386	-0.0377	1.3968	0.1928	-0.0116	1.6978	0.0605	0.9733	-31.792	104.189	-25.213
32	2.9992	-0.2816	-1.3562	1.5822	0.3321	3.754	0.5282	0.1838	0.0265	-0.9406	0.181	0.3439	2.2252	0.3301	-0.8154	1.6557	0.5304	-0.3455	1.1946	-0.0741	1.0057	-30.548	96.629	-9.927
33	0.9937	-0.3207	0.6997	0.3818	-0.8042	1.5842	0.6118	0.529	0.1053	-0.4551	-0.6112	-0.2187	0.9479	0.7763	-0.059	1.8274	0.7844	0.0006	1.6773	-0.0108	0.786	-15.156	101.988	-14.367
34	3.1518	1.1464	-0.1649	0.9752	-0.2272	0.2686	0.7803	1.0964	1.1734	-0.6477	-0.8096	0.6003	2.0694	1.9714	-0.1207	2.5594	1.361	0.0249	2.4776	0.2304	0.6389	-6.002	97.906	-32.504
35	1.5954	0.216	-0.0973	0.2814	-0.3939	1.1017	0.1626	0.1339	0.4594	0.0977	-0.396	0.3474	0.3253	-0.7944	0.1368	0.8507	-0.1714	0.072	1.0968	-0.0954	1.1175	-80.852	62.2	-45.933
36	1.6557	0.6719	-1.4002	2.3022	0.2174	2.5802	-0.1075	0.2832	0.2456	-0.0102	0.2417	0.4044	-0.1244	-0.4365	-0.2226	0.65	-0.2101	-0.0125	0.7404	0.0114	0.8885	-71.056	62.787	-52.459
37	3.0049	-1.8577	-0.2445	5.1575	0.5568	1.7011	-0.2078	-0.6338	0.2863	0.9599	0.4803	0.9595	0.1237	-0.1112	0.0068	0.8426	-0.1239	-0.0078	0.7655	-0.0379	0.9728	-70.254	62.018	-43.619
38	1.7073	-0.1061	0.2845	0.769	-0.1804	1.5374	0.231	-0.2125	1.1763	-0.1493	-0.0684	-0.4549	-0.3576	-0.2031	-0.018	0.7753	-0.1666	-0.0816	0.795	0.0378	1.2005	-80.84	70.348	-49.688
39	4.7166	-1.5545	2.4225	0.6713	-1.316	2.4266	0.1056	0.5312	0.8367	-0.9353	0.1748	-0.4076	0.0726	-0.1907	0.3338	0.7709	-0.1353	-0.0093	0.7664	0.0361	0.8958	-64.426	62.051	-58.67
40	3.0668	0.9378	2.5824	7.8745	-2.0084	3.2458	0.1032	0.2755	0.5188	-0.969	0.2792	1.1375	0.2366	-0.6497	-0.3578	0.6997	-0.1082	-0.087	0.8424	-0.0703	0.7768	-74.36	57.978	-58.781
41	3.1968	-0.3029	0.0476	3.6344	0.7677	3.0828	0.1583	0.3224	1.2228	0.3731	0.3063	0.4207	-0.4082	-0.1186	-0.3952	0.7917	0.1539	-0.0277	0.793	-0.1408	1.4926	-87.701	70.504	-46.722
42	2.5754	0.8973	-0.3933	2.0123	0.5734	1.4386	0.2777	-0.4275	-0.863	-0.1048	-0.2562	-0.6568	0.3091	0.9064	0.0465	0.8393	-0.1498	-0.0834	1.613	0.1074	1.3388	-0.684	35.238	-45.901
43	1.9521	-0.6471	1.6378	1.9916	-0.2388	1.9133	-0.0811	-0.3009	-0.167	-0.2299	0.1131	-0.2549	0.0016	0.3708	-0.051	0.6213	-0.1653	0.0165	1.2133	0.1412	0.9322	-10.534	36.148	-52.419
44	2.0849	-1.1743	-0.1945	3.9688	-0.1521	1.7758	-0.1331	-1.1531	-0.3267	1.0694	0.3108	-0.5747	0.2476	0.5407	-0.2116	0.7524	-0.1299	0.0305	1.1958	0.1528	1.0816	-10.97	33.476	-43.887
45	3.1083	-0.1124	-0.1873	2.1321	0.4612	2.9597	-0.021	0.5039	-0.0977	-0.5219	0.0304	-0.5961	0.1541	1.1951	-0.042	0.7017	-0.158	0.0762	1.2879	-0.0703	0.9813	-5.628	33.078	-53.733
46	0.2369	-0.5799	1.0493	1.5412	-2.4489	4.9625	0.2317	-0.6481	1.1876	0.3346	-0.2321	1.0487	-0.8383	-0.6505	-0.3261	1.7472	-0.0594	0.1648	1.2807	0.2006	2.0232	-43.454	83.199	-129.436
47	1.8138	0.1752	0.3277	1.6657	-0.9797	1.2358	-0.5394	-0.4913	0.9868	-0.1962	0.4528	0.7778	-0.7291	-0.4961	0.1309	1.3912	0.1856	-0.0448	1.1085	0.2943	1.651	-53.46	78.352	-127.626
48	2.4931	0.8941	0.7009	1.7883	-0.2289	2.5948	-0.6808	0.8001	1.1841	-1.3787	0.3257	1.1922	-0.8183	-0.5679	0.0435	1.4886	0.0821	-0.2091	1.2031	0.3476	1.5995	-52.121	75.882	-135.206
49	0.5837	-0.4008	0.3751	0.3812	-0.2375	0.5146	-0.2224	-0.4082	0.5562	-0.5399	0.7261	1.3899	-0.2884	-1.1026	-0.3204	1.7513	0.3496	-0.0868	1.4351	0.1916	2.5516	-58.714	85.312	-128.201
50	2.9304	-0.5766	0.2182	2.6165	1.048	1.3735	-0.2017	-0.3974	1.0809	0.4261	0.1208	0.1429	-0.109	-0.408	0.2873	1.4193	0.0905	-0.0015	0.9242	0.2052	1.4638	-49.898	76.176	-119.724
51	0.3474	0.4004	-0.3492	1.1922	0.2157	1.4602	-0.0068	-0.0524	-0.013	0.1878	-0.4555	0.2348	0.0111	0.5333	0.3001	2.2903	-0.1075	-0.9879	1.3227	0.6872	3.8678	-60.276	92.888	-133.281
52	2.5339	-1.2655	-0.2951	1.65	0.9748	1.2891	0.1853	-0.4211	0.1113	-0.7493	0.2905	-1.0721	0.002	0.1865	-0.3873	1.0145	-0.0043	0.0282	0.8593	-0.0447	1.3417	-24.118	6.745	-126.922
53	0.9025	0.3662	0.3434	1.7115	-0.3038	0.7233	0.165	-0.1664	-0.9428	-0.2761	-0.6453	0.8953	0.1205	-0.5475	0.3102	0.6236	0.0586	-0.0726	0.8904	-0.0856	0.9626	-34.102	18.911	-124.017
54	3.5093	-0.897	0.2863	5.6032	-1.9568	4.6949	0.1667	-0.9521	-1.4831	1.772	0.0116	0.6871	1.1769	0.3064	-0.5362	1.0713	0.0644	-0.0976	1.0955	0.2086	1.2777	-21.004	8.747	-115.543
55	2.3467	-0.4323	-1.1892	2.0912	1.1286	1.1837	0.1191	-0.4317	-0.7735	-0.0595	0.0986	0.0339	0.2588	0.273	-0.2419	0.6899	0.0865	-0.04	0.8355	0.0877	1.0551	-19.392	15.575	-124.291
56	2.5834	0.4197	-0.0596	3.793	-0.8687	1.6631	0.4696	-1.3453	-0.6669	1.1	-0.1527	0.3024	0.6368	-0.5567	-0.3189	0.8888	-0.0715	-0.0444	0.9964	0.1493	0.9959	-28.108	18.875	-115.062
57	2.9174	-2.0221	-0.0863	1.5474	0.1336	0.1162	-0.1518	0.0494	-0.2496	0.6304	-0.6543	-0.6003	-0.4877	-0.1287	0.2606	1.0156	0.2332	0.2313	0.6896	0.1957	1.8145	-15.24	0.096	-125.102
58	2.0764	0.7308	-0.5545	0.5004	0.1154	0.5133	-0.3904	0.0422	-0.296	-0.8075	0.5853	0.3277	0.5719	0.5864	-0.1174	1.6252	0.2874	0.4008	2.1775	0.1177	1.976	-35.855	7.851	-20.276
59	0.789	-0.3222	-1.0649	3.2501	1.1064	1.8173	-0.6579	-0.599	-0.2165	1.3761	-1.3126	-0.6344	-0.0972	-0.4817	0.5803	1.9397	-0.0427	-0.2621	2.67	0.1443	1.5149	-21.398	4.027	-12.443
60	0.4063	-0.7054	1.1014	2.5342	-1.4264	4.2663	0.0561	0.5285	-0.4637	-0.3274	-0.3644	0.4929	1.0982	0.0663	-0.0887	2.0217	-0.779	-0.5391	1.8047	0.6209	1.3132	-48.61	13.594	-18.427
61	0.5597	-1.2144	-0.2653	3.6017	0.7429	0.2083	-0.2456	0.4183	-0.3162	0.5386	0.0489	-0.4703	1.4583	0.7157	-0.0141	2.1681	0.5767	0.4368	1.9611	0.095	1.679	-36.662	0.02	-12.302
62	1.4116	-0.3581	0.8281	1.0219	0.5049	0.7378	0.0464	-0.694	-0.4711	0.1113	-0.0279	-1.0338	1.1759	1.2618	-0.0493	1.8373	0.4035	-0.1322	1.9911	0.0712	1.7063	-34.027	3.443	-8.445
63	1.2827	-1.3955	0.1793	3.4456	-1.233	0.5874	-0.151	0.7892	-0.7579	-0.108	0.2654	-0.0745	-2.0595	0.3917	-0.4205	2.1911	-0.1589	-0.2836	1.2971	-0.1215	1.7418	-4.004	133.912	-21.584
64	1.7838	-0.8073	0.9497	1.5693	0.1632	1.6783	-0.5333	-0.0192	0.0507	-0.9331	0.2447	-0.5548	-1.7068	1.3026	0.2043	1.978	-0.2109	-0.0206	1.8114	0.2599	1.3922	-0.579	135.627	-11.687
65	1.5782	0.3948	-0.1948	2.3282	0.1994	2.3967	0.5308	0.6157	0.6396	0.3307	0.3084	-0.3219	-1.0854	-0.6668	-0.4882	1.9226	-0.2301	-0.0352	1.9893	0.0296	1.2523	-1.233	143.063	-8.846
66	1.3299	0.1602	-0.0844	0.419	0.7414	1.3932	-1.1437	0.1882	0.8747	-0.8112	1.0757	-0.7377	-1.041	1.2149	0.73	1.5685	-0.3216	-0.1359	2.1465	0.2594	1.6511	2.983	132.879	-13.283

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	( CHAIN A AND RESID 2:98 )	A	2 - 98
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 99:183 )	A	99 - 183
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 184:404 )	A	184 - 404
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 405:500 )	A	405 - 500
5	X-RAY DIFFRACTION	5	( CHAIN B AND RESID 2:44 )	B	2 - 44
6	X-RAY DIFFRACTION	6	( CHAIN B AND RESID 45:75 )	B	45 - 75
7	X-RAY DIFFRACTION	7	( CHAIN B AND RESID 76:204 )	B	76 - 204
8	X-RAY DIFFRACTION	8	( CHAIN B AND RESID 205:392 )	B	205 - 392
9	X-RAY DIFFRACTION	9	( CHAIN B AND RESID 393:442 )	B	393 - 442
10	X-RAY DIFFRACTION	10	( CHAIN B AND RESID 443:467 )	B	443 - 467
11	X-RAY DIFFRACTION	11	( CHAIN B AND RESID 468:501 )	B	468 - 501
12	X-RAY DIFFRACTION	12	( CHAIN C AND RESID 2:75 )	C	2 - 75
13	X-RAY DIFFRACTION	13	( CHAIN C AND RESID 76:166 )	C	76 - 166
14	X-RAY DIFFRACTION	14	( CHAIN C AND RESID 167:204 )	C	167 - 204
15	X-RAY DIFFRACTION	15	( CHAIN C AND RESID 205:404 )	C	205 - 404
16	X-RAY DIFFRACTION	16	( CHAIN C AND RESID 405:499 )	C	405 - 499
17	X-RAY DIFFRACTION	17	( CHAIN C AND RESID 515:515 )	C	515
18	X-RAY DIFFRACTION	18	( CHAIN D AND RESID 2:99 )	D	2 - 99
19	X-RAY DIFFRACTION	19	( CHAIN D AND RESID 100:204 )	D	100 - 204
20	X-RAY DIFFRACTION	20	( CHAIN D AND RESID 205:442 )	D	205 - 442
21	X-RAY DIFFRACTION	21	( CHAIN D AND RESID 443:468 )	D	443 - 468
22	X-RAY DIFFRACTION	22	( CHAIN D AND RESID 469:499 )	D	469 - 499
23	X-RAY DIFFRACTION	23	( CHAIN D AND RESID 515:515 )	D	515
24	X-RAY DIFFRACTION	24	( CHAIN E AND RESID 2:44 )	E	2 - 44
25	X-RAY DIFFRACTION	25	( CHAIN E AND RESID 45:75 )	E	45 - 75
26	X-RAY DIFFRACTION	26	( CHAIN E AND RESID 76:274 )	E	76 - 274
27	X-RAY DIFFRACTION	27	( CHAIN E AND RESID 275:425 )	E	275 - 425
28	X-RAY DIFFRACTION	28	( CHAIN E AND RESID 426:480 )	E	426 - 480
29	X-RAY DIFFRACTION	29	( CHAIN E AND RESID 481:500 )	E	481 - 500
30	X-RAY DIFFRACTION	30	( CHAIN F AND RESID 2:22 )	F	2 - 22
31	X-RAY DIFFRACTION	31	( CHAIN F AND RESID 23:248 )	F	23 - 248
32	X-RAY DIFFRACTION	32	( CHAIN F AND RESID 249:273 )	F	249 - 273
33	X-RAY DIFFRACTION	33	( CHAIN F AND RESID 274:425 )	F	274 - 425
34	X-RAY DIFFRACTION	34	( CHAIN F AND RESID 426:499 )	F	426 - 499
35	X-RAY DIFFRACTION	35	( CHAIN G AND RESID 1:17 )	G	1 - 17
36	X-RAY DIFFRACTION	36	( CHAIN G AND RESID 18:73 )	G	18 - 73
37	X-RAY DIFFRACTION	37	( CHAIN G AND RESID 74:89 )	G	74 - 89
38	X-RAY DIFFRACTION	38	( CHAIN G AND RESID 90:104 )	G	90 - 104
39	X-RAY DIFFRACTION	39	( CHAIN G AND RESID 105:113 )	G	105 - 113
40	X-RAY DIFFRACTION	40	( CHAIN G AND RESID 114:123 )	G	114 - 123
41	X-RAY DIFFRACTION	41	( CHAIN G AND RESID 124:130 )	G	124 - 130
42	X-RAY DIFFRACTION	42	( CHAIN H AND RESID 1:17 )	H	1 - 17
43	X-RAY DIFFRACTION	43	( CHAIN H AND RESID 18:70 )	H	18 - 70
44	X-RAY DIFFRACTION	44	( CHAIN H AND RESID 71:89 )	H	71 - 89
45	X-RAY DIFFRACTION	45	( CHAIN H AND RESID 90:130 )	H	90 - 130
46	X-RAY DIFFRACTION	46	( CHAIN I AND RESID 1:9 )	I	1 - 9
47	X-RAY DIFFRACTION	47	( CHAIN I AND RESID 10:73 )	I	10 - 73
48	X-RAY DIFFRACTION	48	( CHAIN I AND RESID 74:90 )	I	74 - 90
49	X-RAY DIFFRACTION	49	( CHAIN I AND RESID 91:105 )	I	91 - 105
50	X-RAY DIFFRACTION	50	( CHAIN I AND RESID 106:123 )	I	106 - 123
51	X-RAY DIFFRACTION	51	( CHAIN I AND RESID 124:130 )	I	124 - 130
52	X-RAY DIFFRACTION	52	( CHAIN J AND RESID 1:17 )	J	1 - 17
53	X-RAY DIFFRACTION	53	( CHAIN J AND RESID 18:39 )	J	18 - 39
54	X-RAY DIFFRACTION	54	( CHAIN J AND RESID 40:51 )	J	40 - 51
55	X-RAY DIFFRACTION	55	( CHAIN J AND RESID 52:104 )	J	52 - 104
56	X-RAY DIFFRACTION	56	( CHAIN J AND RESID 105:123 )	J	105 - 123
57	X-RAY DIFFRACTION	57	( CHAIN J AND RESID 124:131 )	J	124 - 131
58	X-RAY DIFFRACTION	58	( CHAIN K AND RESID 1:9 )	K	1 - 9
59	X-RAY DIFFRACTION	59	( CHAIN K AND RESID 10:23 )	K	10 - 23
60	X-RAY DIFFRACTION	60	( CHAIN K AND RESID 24:34 )	K	24 - 34
61	X-RAY DIFFRACTION	61	( CHAIN K AND RESID 35:51 )	K	35 - 51
62	X-RAY DIFFRACTION	62	( CHAIN K AND RESID 52:130 )	K	52 - 130
63	X-RAY DIFFRACTION	63	( CHAIN L AND RESID 1:7 )	L	1 - 7
64	X-RAY DIFFRACTION	64	( CHAIN L AND RESID 8:70 )	L	8 - 70
65	X-RAY DIFFRACTION	65	( CHAIN L AND RESID 71:98 )	L	71 - 98
66	X-RAY DIFFRACTION	66	( CHAIN L AND RESID 99:130 )	L	99 - 130

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