PDB-9gcn: Co-crystal VHH (TPL1158_01_C09) - alpha-cobratoxin (Naja kaouthia)

ID or keywords:

Entry

Database: PDB / ID: 9gcn

Title

Co-crystal VHH (TPL1158_01_C09) - alpha-cobratoxin (Naja kaouthia)

Components

Alpha-cobratoxin
Protein. Variable Domain of Heavy-Chain only Antibodies (VHH)

Keywords

TOXIN / nanobody / VHH / atibody / antitoxin / snake toxin / antivenom / neutralising / neutralizing

Function / homology

Function and homology information

acetylcholine receptor inhibitor activity / ion channel regulator activity / toxin activity / extracellular region
Similarity search - Function

Biological species

Vicugna pacos (alpaca)

Naja kaouthia (monocled cobra)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3 Å

Authors

Rivera-de-Torre, E. / Burlet, N.J. / Laustsen, A.H. / Morth, J.P.

Funding support

European Union,

United Kingdom, 2items

Citation

Journal: Commun Chem / Year: 2025
Title: Structural mechanisms behind the neutralisation of long-chain alpha-neurotoxins by broadly neutralising V H Hs discovered using a consensus antigen.
Authors: Damsbo, A. / Burlet, N.J. / Fernandez-Quintero, M.L. / Benard-Valle, M. / Overath, M.D. / Guadarrama-Martinez, A. / Vlamynck, A. / Bisbo, I. / Villalobos, C. / Tulika, T. / Alagon, A. / ...

History

Deposition	Aug 2, 2024	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Aug 6, 2025	Provider: repository / Type: Initial release
Revision 1.1	Aug 13, 2025	Group: Derived calculations / Category: pdbx_struct_assembly / pdbx_struct_assembly_gen

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9gcn.cif.gz	517.5 KB	Display	PDBx/mmCIF format
PDB format	pdb9gcn.ent.gz	360.1 KB	Display	PDB format
PDBx/mmJSON format	9gcn.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	9gcn_validation.pdf.gz	476.6 KB	Display	wwPDB validaton report
Full document	9gcn_full_validation.pdf.gz	486.6 KB	Display
Data in XML	9gcn_validation.xml.gz	30.5 KB	Display
Data in CIF	9gcn_validation.cif.gz	39.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/gc/9gcn ftp://data.pdbj.org/pub/pdb/validation_reports/gc/9gcn	HTTPS FTP

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Related structure data

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	#136 - Apr 2011 Nanobodies similarity (1) #71 - Nov 2005 Acetylcholine Receptor similarity (4) #21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #54 - Jun 2004 Acetylcholinesterase similarity (3)

Deposited unit

D: Protein. Variable Domain of Heavy-Chain only Antibodies (VHH)

Y: Alpha-cobratoxin

V: Alpha-cobratoxin

X: Alpha-cobratoxin

Z: Alpha-cobratoxin

A: Protein. Variable Domain of Heavy-Chain only Antibodies (VHH)

B: Protein. Variable Domain of Heavy-Chain only Antibodies (VHH)

C: Protein. Variable Domain of Heavy-Chain only Antibodies (VHH)

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

1

D: Protein. Variable Domain of Heavy-Chain only Antibodies (VHH)

Z: Alpha-cobratoxin

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

2

Y: Alpha-cobratoxin

B: Protein. Variable Domain of Heavy-Chain only Antibodies (VHH)

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

3

V: Alpha-cobratoxin

C: Protein. Variable Domain of Heavy-Chain only Antibodies (VHH)

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

4

X: Alpha-cobratoxin

A: Protein. Variable Domain of Heavy-Chain only Antibodies (VHH)

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

Unit cell

Length a, b, c (Å)	65.370, 86.010, 75.920
Angle α, β, γ (deg.)	90.000, 94.880, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	chain "A"
d_2	ens_1	chain "B"
d_3	ens_1	chain "C"
d_4	ens_1	chain "D"
d_1	ens_2	chain "V"
d_2	ens_2	chain "X"
d_3	ens_2	chain "Y"
d_4	ens_2	chain "Z"

NCS domain segments:

Component-ID: 1

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
d_1	ens_1	GLN	GLN	SER	SER	A	F	1 - 112	1 - 122
d_2	ens_1	GLN	GLN	SER	SER	B	G	1 - 112	1 - 122
d_3	ens_1	GLN	GLN	SER	SER	C	H	1 - 112	1 - 122
d_4	ens_1	GLN	GLN	SER	SER	D	A	1 - 112	1 - 122
d_1	ens_2	ILE	ILE	PRO	PRO	V	C	1 - 66	1 - 66
d_2	ens_2	ILE	ILE	PRO	PRO	X	D	1 - 66	1 - 66
d_3	ens_2	ILE	ILE	PRO	PRO	Y	B	1 - 66	1 - 66
d_4	ens_2	ILE	ILE	PRO	PRO	Z	E	1 - 66	1 - 66

NCS ensembles :

ID
ens_1
ens_2

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.763924704021, 0.215361698483, 0.608307804827), (-0.216189385598, -0.97360400545, 0.0731941946244), (0.608014141399, -0.0755948371156, 0.790319064973)	-32.1348046731, 44.3718867284, 2.43783918141
2	given	(0.763577991956, -0.250321167106, -0.59522093671), (-0.218401988882, -0.9675928681, 0.126746253809), (-0.607658803485, 0.0332167864299, -0.79350326001)	20.8107515006, 45.250132584, -91.6708685191
3	given	(-0.999450104575, 0.0259415460643, 0.0206524733089), (0.0248539324004, 0.998374845155, -0.0512830440461), (-0.0219492712913, -0.0507415485593, -0.998470592827)	-40.1735331962, -0.852257301122, -62.9517035236
4	given	(0.793419002581, -0.171964945841, -0.583878706364), (-0.188743454044, -0.981485515339, 0.0325897489154), (-0.578672787419, 0.084345957703, -0.811186516481)	-62.3873049329, 52.9374872809, -65.302453492
5	given	(-0.997787674724, 0.0663736426485, 0.00378096950937), (0.066328745577, 0.997737539651, -0.0109681120261), (-0.00450040876392, -0.01069306003, -0.999932700129)	-14.6772661312, -0.983535549184, -88.6939254655
6	given	(-0.792849858456, 0.136578878498, 0.593915239656), (-0.113355350984, -0.990606629692, 0.0764792103322), (0.598781818654, -0.00668693935905, 0.800884272846)	24.2756744324, 54.84221017, -1.2709192761

#1: Antibody	Protein. Variable Domain of Heavy-Chain only Antibodies (VHH) Mass: 13637.082 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Details: Protein. Variable Domain of Heavy-Chain only Antibodies (VHH) Source: (gene. exp.) Vicugna pacos (alpaca) / Production host: Escherichia coli (E. coli)
#2: Protein	Alpha-cobratoxin / Alpha-CT / Alpha-CbT / Alpha-Cbtx / Alpha-Ctx / Alpha-elapitoxin-Nk2a / Alpha-EPTX-Nk2a / Long ...Alpha-CT / Alpha-CbT / Alpha-Cbtx / Alpha-Ctx / Alpha-elapitoxin-Nk2a / Alpha-EPTX-Nk2a / Long neurotoxin 1 / Siamensis 3 Mass: 7842.094 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Details: Protein. Toxin alpha-cobratoxin from N. kaouthia. / Source: (natural) Naja kaouthia (monocled cobra) / References: UniProt: P01391
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: H₂O
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: 2.55 Å³/Da / Density % sol: 51.8 % / Description: The cristas were small, regular, spikes.
Crystal grow	Temperature: 298.15 K / Method: vapor diffusion, sitting drop Details: 1.5 mM Tris and 6.5 mM NaCl, 17% (w/v) PEG1500. 20% (v/v) glycerol as cryopreservative. PH range: 2-2.5

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Data collection

Diffraction	Mean temperature: 293 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: MAX IV / Beamline: BioMAX / Wavelength: 0.976254 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Dec 18, 2022
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.976254 Å / Relative weight: 1
Reflection	Resolution: 3→37.82 Å / Num. obs: 16807 / % possible obs: 99.5 % / Redundancy: 3.6 % / B_iso Wilson estimate: 63.23 Å² / CC_1/2: 0.982 / R_merge(I) obs: 0.28 / R_rim(I) all: 0.309 / Net I/σ(I): 6.49
Reflection shell	Resolution: 3→3.18 Å / Mean I/σ(I) obs: 2.11 / Num. unique obs: 2704 / CC_1/2: 0.75 / R_rim(I) all: 0.83 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	1.21.2_5419	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3→37.82 Å / SU ML: 0.4071 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 30.1039
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2918	1671	9.95 %
R_work	0.2382	15120	-
obs	0.2435	16791	99.44 %

Solvent computation

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

Displacement parameters

B_iso mean: 57.7 Å²

Refinement step

Cycle: LAST / Resolution: 3→37.82 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5784	0	0	1	5785

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0028	5904
X-RAY DIFFRACTION	f_angle_d	0.6085	8004
X-RAY DIFFRACTION	f_chiral_restr	0.0441	860
X-RAY DIFFRACTION	f_plane_restr	0.0044	1048
X-RAY DIFFRACTION	f_dihedral_angle_d	4.7146	824

Refine LS restraints NCS

Ens-ID	Dom-ID	Asym-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	F	A	X-RAY DIFFRACTION	Torsion NCS	0.214173791376
ens_1	d_3	F	A	X-RAY DIFFRACTION	Torsion NCS	0.266914379916
ens_1	d_4	F	A	X-RAY DIFFRACTION	Torsion NCS	0.169139184731
ens_2	d_2	C	V	X-RAY DIFFRACTION	Torsion NCS	0.344167661176
ens_2	d_3	C	V	X-RAY DIFFRACTION	Torsion NCS	0.356972511964
ens_2	d_4	C	V	X-RAY DIFFRACTION	Torsion NCS	0.383256093082

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 (%)
3-3.09	0.3362	134	0.2916	1267	X-RAY DIFFRACTION	99.86
3.09-3.19	0.3525	140	0.2924	1260	X-RAY DIFFRACTION	99.93
3.19-3.3	0.3465	141	0.2814	1254	X-RAY DIFFRACTION	99.93
3.3-3.44	0.3329	130	0.2784	1252	X-RAY DIFFRACTION	99.86
3.44-3.59	0.338	147	0.2751	1239	X-RAY DIFFRACTION	99.07
3.59-3.78	0.3258	140	0.2381	1251	X-RAY DIFFRACTION	99.5
3.78-4.02	0.3014	135	0.2372	1274	X-RAY DIFFRACTION	99.58
4.02-4.33	0.2625	138	0.2163	1246	X-RAY DIFFRACTION	99.21
4.33-4.76	0.2546	147	0.1942	1262	X-RAY DIFFRACTION	99.16
4.76-5.45	0.2501	142	0.2084	1257	X-RAY DIFFRACTION	99.29
5.45-6.86	0.2848	143	0.2491	1264	X-RAY DIFFRACTION	99.58
6.86-37.82	0.2503	134	0.2131	1294	X-RAY DIFFRACTION	98.41

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	0.974554193029	0.367157036121	0.573241987031	1.21282873927	0.0910350516436	2.20967277141	0.0500473116996	-0.401863170121	0.0904188528993	0.018598933422	0.256211017353	0.17446695046	-0.343859761755	0.191872502832	-0.381492303334	0.0382155005203	-0.0629571733717	0.095436855443	0.425946179275	-0.101083085606	0.34274474834	-1.61515300037	22.7445096568	-27.6172216689
2	2.65806889405	0.288780001117	-0.245635385922	1.17378638891	0.537531937362	1.29090264672	-0.126891585707	0.456929146219	0.19388299258	-0.25704622882	-0.00307013772125	-0.0378127969448	-0.206197284171	-0.183622239896	0.0745267006817	0.11962720982	0.17874171052	0.0821963596662	0.363826241282	-0.122347190615	0.228814829248	-2.71605026615	14.298010644	-31.8700852102
3	0.430679316328	0.249483832338	-0.788633016336	0.305660119987	-0.276976782545	2.40331463878	-0.0403456155041	0.0285664936399	-0.138761163909	0.1137031213	0.000692595077974	0.0483495058644	0.366060313103	-0.667968466807	0.0691254257272	0.513315238633	-0.0224240833312	0.503441180837	0.504134219761	0.242591513633	0.585900913511	-10.274544815	7.99374410621	-25.8223918808
4	1.44209762135	0.0850267911343	0.113232735046	0.273033978298	-0.138136038278	0.676270916554	0.015981020105	0.0228598650661	0.181901033857	0.0134022114385	0.0954810285431	0.0251968831056	-0.01794003945	-0.0774153654303	0.0324583700424	0.0562020267891	0.0276049971487	0.0342180538086	0.578249852285	-0.0609700613434	0.563133119795	-12.4887685186	16.1322182561	-28.6743149132
5	3.04991834877	-0.186920093136	-2.84905380791	4.38951413868	-2.70764977372	4.89284169209	-0.434777294769	0.363425212578	-0.177388035138	-0.749243228473	0.665617130904	0.0915034271975	0.5816636382	-0.520681602623	-0.0968135757543	0.428824917625	-0.246227420086	0.177348451817	0.45658267588	-0.0977224440902	0.401124280673	-11.3585915865	20.2567035567	-32.4390456483
6	2.23689368198	0.275005393008	0.585836814257	1.659245248	1.23122849118	2.81773406611	-0.282561493564	-0.535266337099	-0.304311999204	-0.0865127266897	0.248072693044	0.328767349521	-0.0143213855201	-0.093465341308	0.033766538531	0.194354254512	0.0928531801324	-0.0203847930503	0.259647234816	0.0835584333149	0.295921816033	-2.84404779427	13.2884130919	-29.6210365789
7	0.679198683749	0.0748725265443	-0.389430414585	1.22338832047	1.12410369317	3.44738291851	-0.132900396382	0.098047734218	-0.133205426652	-0.248497053805	0.101923278605	-0.0565712385496	0.0996806205876	-0.307315430092	0.288247800013	0.20748055481	-0.108165335101	0.43593589857	0.191926458563	-0.143356864367	0.25447019026	-0.516627071463	11.8765929649	-36.5454714653
8	1.87730307723	-1.53881252031	-0.821637240681	1.3932750773	1.22925621435	2.62416951178	-0.17958586686	-0.398774207595	-0.266479270162	0.547544929195	-0.0446619003438	0.507144816142	0.132130913727	-1.43670010427	0.134216445609	0.50913756464	0.0696624354581	0.0740281165199	1.01035979874	0.0532519170096	0.179976937663	-19.4595496895	39.5767435904	-14.4439848283
9	1.20479924253	-0.855501627005	-1.18380800447	1.63014677122	1.36864081571	4.38862409753	0.132884507521	-0.399233775882	-0.297250593568	-0.125602489494	-0.552747459672	0.366919319493	-0.509785253913	-0.584577741842	0.149278203432	0.2990277238	-0.0279778788128	0.045733956591	0.738143681559	0.0805200796409	0.316800780139	-9.67671675077	40.3211563551	-17.1187289028
10	1.7632169665	0.655387403834	-1.44281479752	0.969175052061	-1.49874274021	3.0456502848	0.0814918886051	0.0384563076073	-0.0508783914547	-0.292671363206	0.143942209102	-0.258492353951	-0.172107613729	0.470820929315	-0.0800700639367	0.5873795126	0.231454181674	0.138933564056	1.04529730365	-0.117692209257	0.234293649409	10.6615388699	42.1131917038	-73.5080052028
11	4.1135272562	-3.86440545685	-1.88887520521	9.66291493529	0.46714442271	1.15093188065	0.154321988154	-0.21813216829	0.447458629892	0.369585084489	0.223014392054	-0.469329988874	-0.206921754695	0.238468357912	-0.327081755951	0.822287864104	0.175190219092	0.198318175258	1.94329773973	-0.465919813242	0.965754171307	11.1323491669	32.1636608404	-80.6635307622
12	4.36384890259	-0.383385724816	-3.20707655348	1.57575073674	1.50189331694	5.37188376425	-0.0598031644483	0.747143737438	-0.149290464594	0.225328109286	-0.111233633218	-0.530682707002	0.608894416784	-0.470000806827	0.050036497682	0.250650651714	0.124409310086	-0.043936924272	0.240321571314	0.0412436942119	0.213840544367	-3.48403781461	41.6370446992	-67.4366903498
13	1.13655379639	-1.49865208871	-1.12207008597	2.06088492958	1.35826383124	1.26665439253	-0.0143240574792	0.368996064084	-0.294033449961	-0.0383999431241	0.106188170076	0.153271085592	0.188627230895	0.0988711791791	0.0705548134825	1.1643337705	-0.286821270818	-0.0164168605196	0.631390898717	-0.317834303558	0.82194120394	-5.55129671368	32.5410815704	-74.9387427365
14	2.38350138111	2.44407494939	0.564011152659	2.78157382852	-0.149703292897	2.07484749795	-0.259008877068	0.113877433904	-0.0746054099686	0.0667080839037	0.308396356375	-0.180585824275	-0.101154941004	0.393210113624	-0.113971806369	0.775588185736	-0.16305387245	0.167557646546	0.847607774895	-0.0680965478514	0.328223523794	1.62957913899	43.291406374	-78.778182659
15	1.03898834338	-1.63233488352	0.690602983195	2.5649487301	-1.08752797244	0.460537703286	-0.437201957919	0.480928052427	0.0238873545903	0.313591504332	0.00792792570326	-0.553353060018	0.0191716143825	-0.0516402677829	0.337010006829	0.986651976686	0.0548681542395	0.0684856244993	1.2819747148	0.204883920522	0.522201853086	-18.2009547513	7.18084977901	-8.25679940988
16	3.50733463119	-1.39994105113	-1.3406589935	2.24549367385	1.39162739996	9.99166611719	-0.063059142207	0.648670822117	-0.148858360579	-0.645439855386	-0.124956992748	-0.286714514242	-0.0187845802049	0.132719373994	0.175668887166	1.73626981869	-0.316108598892	0.473865679194	1.72456909213	0.0660403967541	1.19404106624	-12.1233956482	16.6791063843	-3.52643883378
17	3.83638486377	-1.82156052897	1.10850201128	1.27766725071	-0.831150381662	1.49345823477	-0.205221587349	-0.208878626547	0.0944104256143	0.0330767487725	-0.184391783636	0.061224740453	0.114785681241	0.315529381169	0.317419784057	0.620877419703	0.00667593360795	0.122818939085	0.82480332728	-0.158897935071	0.358492997003	-27.1998770514	12.6396825433	-2.03651562147
18	0.414762901183	-0.252330133066	0.0336210389146	0.66653468844	-0.153580470128	0.0367814071092	0.199828015926	-0.712568712922	0.228412935326	0.446159035681	-0.040208553118	-0.10920976799	-0.19297929444	0.218411207544	-0.0917648466619	0.514465674034	0.0321036323862	0.171447138274	0.712965265771	-0.00504210119544	0.291583757648	-35.6831258641	9.50535559126	-6.56912663101
19	2.35410785265	0.230371100564	1.08364390378	0.604130404818	-0.423451746651	0.980086536439	-0.208336996574	0.113088861438	0.0460086070211	0.159096424424	-0.438250414892	-0.661073162533	-0.132024928692	-0.0953414073758	0.570707910777	1.13375967222	-0.308247270946	-0.439838451687	0.779163588619	-0.154430742562	1.29641022795	-28.6043288965	19.6941328298	1.5869896701
20	7.61980493104	-3.03249084554	1.65530791219	7.85834144005	-0.449117950154	5.48210381435	-0.0421545977046	0.186673550151	0.0369012694418	-0.144288098739	0.0584967758962	0.428366248369	-0.319183837124	-0.319656489836	-0.0641088334666	0.791021201574	0.0774646069554	-0.389599742034	1.09894576175	0.0716512872132	0.485917392716	-26.530325307	11.8694474852	3.57710366669
21	0.618982479066	0.0389300096118	-0.102604143727	0.0620799248082	0.00763867262221	0.0200825274744	-0.0856269682888	0.0103557090113	0.100995559131	0.235069282768	0.0637977413366	-0.337002425103	-0.282063443853	0.516096692823	-0.000851395496395	0.494992112385	0.143862950655	-0.395312895581	0.845612614712	-0.28628009646	0.43408214065	-20.3974215039	4.97405073006	-0.202480769224
22	0.701671363517	-0.22770037842	0.529506532949	1.9745765072	-0.2657472419	0.40313187142	-0.035252414727	-0.321568100406	0.191034839887	0.218763850393	0.408477059005	0.609054202864	0.0476792701039	-0.0561207942382	-0.306226984611	0.727503648181	0.0891526800791	0.498275571073	1.42014472893	0.141922634031	1.09911138224	-22.022190267	6.22875867083	-54.0691290752
23	0.704238931876	-0.277868927976	-0.0386293055366	0.676550639966	0.0483228313688	0.552170312801	-0.000501028386358	-0.287856695733	0.0511337408109	-0.200395970379	-0.153181683878	0.213672746116	-0.31099551674	-0.892314627438	-0.112181016122	0.616061366342	0.271489432126	-0.00181449044764	1.08175619822	0.0351682300384	0.22028083838	-18.4740805977	12.6160107136	-60.3379339586
24	1.18884341293	0.702552735141	0.597404448749	2.24504007886	-1.31487426341	2.43314283433	-0.269742952744	-0.209257448788	0.169197679486	-0.726761437286	-0.294652691167	0.221267736056	-0.201669082835	-0.431643305587	0.327615293691	0.35398747206	0.0565355409297	-0.0169955587709	0.328143573115	-0.0817087708965	0.329189823137	-4.62327328813	7.83531938964	-56.083789625
25	1.45568099441	-0.69411129675	0.142898533101	1.49792177588	-0.867645490099	2.27124735914	-0.076944025972	0.024853187451	-0.405420517724	0.356105930987	-0.446233681591	-0.109116168027	0.274456154235	-0.124133819881	0.37651598738	1.07743547019	0.0046330262577	-0.23795226535	0.303582799485	0.00668167141531	0.886122546179	-11.4944210848	17.5282208147	-64.9579148473
26	2.75925657917	0.126497912239	4.26096552924	8.40979111449	0.979543960287	7.08285661126	-0.0221739832122	0.548727985447	-0.942173554468	-0.0805229002418	0.391883442228	0.529392931793	0.426809136745	-0.434955539579	-0.330002778581	0.671008273507	-0.146399932542	-0.10088968241	0.755352022517	0.047180264647	0.651847746139	-13.923772797	9.74799116324	-66.4382639573
27	3.26012873352	0.758639352662	2.8213865582	2.67146869389	-0.783003764188	5.14807672748	0.153675687164	0.566180104588	-0.0991151875889	-0.248230672724	0.412876390632	0.446993905631	0.134152247203	-0.399599270843	-0.41902444196	0.713838794218	-0.423101860554	-0.359177566708	1.3352838658	0.328428957183	0.906885452228	-20.1348220862	3.47475412772	-61.8822486169
28	1.14258188609	-0.628831437144	1.19177057478	1.69473586107	0.0673849599446	3.52076771509	-0.277101675818	-0.148987120438	-0.322326352183	0.228319955233	0.440715173155	0.161242091038	-0.661730358454	-0.0083607327841	-0.118584089605	0.377650128829	0.0359853007358	0.164991439372	0.447480607695	0.0686649856794	0.312689260227	-38.0978941915	17.3876782295	-32.6586716275
29	0.675887125255	-0.0477042172546	-0.357254365432	0.0479264289819	-0.0309577422866	0.77765759477	0.0876674499511	0.0266179645324	0.0341132681056	-0.00714096288003	0.0641285108767	-0.0471930011621	0.0434196170992	0.472015755433	0.216541342217	0.485890637144	0.027700516102	0.627208288637	0.722357422182	-0.0284268628355	0.403603860706	-30.5244915191	7.76834032993	-36.9314855322
30	3.59585082854	3.47601249345	0.7541219122	5.52756558513	0.315356240556	7.25383822295	-0.176873633781	-1.36693173215	0.537038820693	0.342842229426	-0.680013093094	0.112374260517	-0.127965695629	1.25359693735	0.803042931833	0.425916874728	-0.253514170798	0.141817878667	0.833227713708	-0.0415761645772	0.499142978535	-28.0227374674	15.9099959126	-34.4744205865
31	7.64109808541	2.55143624712	-4.72473483198	7.09140052873	-3.33444949277	3.41671926571	-0.171326870873	-0.367810250932	0.0522380970464	1.14034499857	-0.500526591791	-0.434357095544	0.246957123095	1.63597641065	0.674068536514	0.389374160618	-0.0226307936581	0.0127662291236	0.484138175143	-0.0393305019525	0.274949211495	-28.9780816153	20.2589832729	-30.9394768496
32	0.489207064912	-0.0838741646744	0.386113318081	1.7882538754	-2.46299956724	3.8071273352	0.139781817258	-0.0766598668319	0.164622419484	0.213698021497	0.195849867827	0.0281536415647	-0.337592506724	0.200791424799	-0.269703980754	0.404178130006	0.0377783510908	0.151558396249	0.558718794779	-0.0727562951841	0.396891992684	-37.6457794871	13.4143722731	-33.236897277
33	1.16559708397	-0.652218088293	0.665486286241	2.89243927927	-3.25854445445	4.79068791701	-0.121267228371	-0.575308524154	0.38232376497	-0.116799615473	0.054702407729	-0.292909013107	0.156270427083	-0.194059688112	0.0117526953263	0.039936017925	0.139126882028	0.116523648163	0.617155210332	-0.002085821006	0.410619231908	-39.8425595319	12.3478115025	-26.1979998755
34	0.408192986663	-0.0794377666401	0.100338582612	1.98768367229	1.04702326888	2.1398209238	0.00567765304825	0.228883594151	-0.551090953383	-0.0504284229893	0.203805405118	0.0052302114723	0.47270686429	-0.0778014753556	-0.202538863251	0.568975853451	-0.0845026953917	0.142920610855	0.149529590559	-0.0709834127271	0.331669299627	-19.3896812395	27.9435374722	-51.0206529473
35	1.0287393419	0.438846149831	-0.294940725707	1.09455450569	-0.757375796504	1.98349962823	-0.0142451758758	-0.256955048148	0.102333821102	0.0609168961073	-0.139118132329	-0.185195970806	-0.0426763622019	0.0901681879281	0.0152399663156	0.164143551068	-0.213428151909	0.00830162625452	0.639085378347	-0.188865826962	0.35822563555	-19.0484344621	36.1190640603	-46.1375831143
36	4.37483973088	0.0872880227202	0.197204655454	3.74982391716	-1.66581930641	7.03744380981	-0.296171915802	-0.0571184172367	0.601766846033	0.351936385423	0.641634344026	0.923082505442	-0.568546552102	-1.03589238695	-0.308525348686	0.244433224005	0.0523498734498	0.0281648215865	0.397484207574	0.115614853496	0.515646452043	-29.6439747475	40.7483572666	-45.8940812255
37	4.81397761035	2.72885685174	-1.11337295562	1.74197778272	0.0734751916447	2.786194118	0.134562071594	-0.451511254868	-0.346743397897	0.064569278116	-0.206705016781	-0.35577327637	0.237101965101	0.0866332380568	0.24077350863	0.457425120758	-0.124600466398	0.157770331296	0.299168567243	0.219427363272	0.806844642874	-28.3137564675	32.4029454658	-43.0996285278
38	7.03149102907	2.06582292129	4.08442314067	3.41309563525	-0.446743970076	6.90203081844	0.30026486933	-1.06280150634	-0.286025627847	0.114962454859	0.0259873396743	0.0347156247343	0.411014880717	-0.913127050065	-0.378143244545	0.177186336212	-0.118391476227	0.20025992565	0.304980135027	-0.0761451209069	0.593411441578	-24.3821124276	28.6623676411	-41.145109883
39	2.69976613146	1.34286974492	2.89720591757	1.32323956302	1.60552305293	5.25195354669	-0.0742227290993	-0.211819509802	-0.0160101919873	-0.352103375592	0.0472071885401	-0.123430249087	0.323462945384	-0.665098842377	0.153043574798	0.325206464923	-0.155322678438	0.0553923151069	0.221817576105	0.207840552849	0.400687148465	-20.7155907153	37.033282755	-47.7157329827
40	1.4256190597	1.23911163824	2.56458480487	3.16431725057	4.44872088521	9.1585370843	0.169393521758	-0.0167618222281	-0.0569047792902	0.0559019086919	0.144079233136	-0.513272789501	0.185189357818	-0.199928627281	-0.262166272117	0.218949576152	0.0938631403664	0.0548317987589	0.179309466808	-0.0968108510347	0.447816683649	-14.9181328361	39.0101483955	-43.4710133331
41	1.65426610705	0.0712458804618	-0.0881619082184	0.199276441594	-0.0920696158126	2.43224089333	0.0724850846565	0.756410369188	-0.0969792705222	-0.219115444091	-0.250494750093	0.174578131296	0.206391018395	-0.404876084036	0.0918415317714	0.469970504201	0.109254794345	0.223812740713	0.401348641355	-0.116036085436	0.408258880312	6.80800111011	32.5980839553	-42.0604999043
42	5.41202846922	-0.360758277098	0.693920221782	3.12537481798	0.804545957162	6.42126658191	-0.642400408748	0.923838622765	0.227489470371	0.0643897190452	0.242026975602	-0.43345588199	-0.707994837499	0.330101550133	0.314258796956	0.328080878708	-0.0315828195379	0.0566999924741	0.249321414495	0.087653346137	0.347935825778	17.6084018739	39.737156501	-43.5721328925
43	7.96811357954	-1.02104713184	-1.71874037974	2.09144962015	0.250575898291	2.84153671391	0.0288991759363	1.0333600866	-0.378832450157	-0.243144002998	-0.122659075363	0.23512014266	0.104793545898	-0.303357623297	0.32337116803	0.166609466731	0.152945704374	0.0459928494597	0.705843109929	-0.164393310357	0.465222392781	15.9908850454	31.599343294	-46.735064617
44	1.34386187566	-1.33238180129	1.49100659024	1.78296818971	-0.867036894501	2.58265169789	0.104324181387	0.372256159515	-0.0657476725528	-0.211768100881	-0.295152196307	0.0790144556784	0.090967780337	0.350687491055	0.125084914318	0.348975175102	-0.0483080813279	0.223084269923	0.461506125946	0.0560631048764	0.312896640394	7.12951143272	35.4195071692	-44.998880943

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'D' and (resid 1 through 17 )	D	A	1 - 17	1 - 17
2	2	chain 'D' and (resid 18 through 45 )	D	A	18 - 45	18 - 45
3	3	chain 'D' and (resid 46 through 66 )	D	A	46 - 66	46 - 66
4	4	chain 'D' and (resid 67 through 72 )	D	A	67 - 72	67 - 72
5	5	chain 'D' and (resid 73 through 82 )	D	A	73 - 82	73 - 82
6	6	chain 'D' and (resid 82A through 100 )	D	A	82 - 100	83 - 103
7	7	chain 'D' and (resid 100A through 112 )	D	A	100 - 112	104 - 122
8	8	chain 'Y' and (resid 1 through 25 )	Y	B	1 - 25	1 - 25
9	9	chain 'Y' and (resid 26 through 66 )	Y	B	26 - 66	26 - 66
10	10	chain 'V' and (resid 1 through 13 )	V	D	1 - 13	1 - 13
11	11	chain 'V' and (resid 14 through 18 )	V	D	14 - 18	14 - 18
12	12	chain 'V' and (resid 19 through 42 )	V	D	19 - 42	19 - 42
13	13	chain 'V' and (resid 43 through 52 )	V	D	43 - 52	43 - 52
14	14	chain 'V' and (resid 53 through 66 )	V	D	53 - 66	53 - 66
15	15	chain 'X' and (resid 1 through 13 )	X	E	1 - 13	1 - 13
16	16	chain 'X' and (resid 14 through 18 )	X	E	14 - 18	14 - 18
17	17	chain 'X' and (resid 19 through 25 )	X	E	19 - 25	19 - 25
18	18	chain 'X' and (resid 26 through 42 )	X	E	26 - 42	26 - 42
19	19	chain 'X' and (resid 43 through 52 )	X	E	43 - 52	43 - 52
20	20	chain 'X' and (resid 53 through 57 )	X	E	53 - 57	53 - 57
21	21	chain 'X' and (resid 58 through 66 )	X	E	58 - 66	58 - 66
22	22	chain 'Z' and (resid 1 through 13 )	Z	F	1 - 13	1 - 13
23	23	chain 'Z' and (resid 14 through 25 )	Z	F	14 - 25	14 - 25
24	24	chain 'Z' and (resid 26 through 42 )	Z	F	26 - 42	26 - 42
25	25	chain 'Z' and (resid 43 through 52 )	Z	F	43 - 52	43 - 52
26	26	chain 'Z' and (resid 53 through 57 )	Z	F	53 - 57	53 - 57
27	27	chain 'Z' and (resid 58 through 66 )	Z	F	58 - 66	58 - 66
28	28	chain 'A' and (resid 1 through 45 )	A	G	1 - 45	1 - 45
29	29	chain 'A' and (resid 46 through 66 )	A	G	46 - 66	46 - 66
30	30	chain 'A' and (resid 67 through 72 )	A	G	67 - 72	67 - 72
31	31	chain 'A' and (resid 73 through 82 )	A	G	73 - 82	73 - 82
32	32	chain 'A' and (resid 82A through 100 )	A	G	82 - 100	83 - 103
33	33	chain 'A' and (resid 100A through 112 )	A	G	100 - 112	104 - 122
34	34	chain 'B' and (resid 1 through 17 )	B	H	1 - 17	1 - 17
35	35	chain 'B' and (resid 18 through 45 )	B	H	18 - 45	18 - 45
36	36	chain 'B' and (resid 46 through 66 )	B	H	46 - 66	46 - 66
37	37	chain 'B' and (resid 67 through 72 )	B	H	67 - 72	67 - 72
38	38	chain 'B' and (resid 73 through 82 )	B	H	73 - 82	73 - 82
39	39	chain 'B' and (resid 82A through 100 )	B	H	82 - 100	83 - 103
40	40	chain 'B' and (resid 100A through 112 )	B	H	100 - 112	104 - 122
41	41	chain 'C' and (resid 1 through 45 )	C	I	1 - 45	1 - 45
42	42	chain 'C' and (resid 46 through 66 )	C	I	46 - 66	46 - 66
43	43	chain 'C' and (resid 67 through 72 )	C	I	67 - 72	67 - 72
44	44	chain 'C' and (resid 73 through 112 )	C	I	73 - 112	73 - 122

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