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- PDB-8si1: Ara h 6 16A8 complex -

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Open data

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Basic information

Entry

Database: PDB / ID: 8si1

Title

Ara h 6 16A8 complex

Components

16A8 Heavy Chain
16A8 Light Chain
Conglutin

Keywords

IMMUNE SYSTEM / allergy / peanut / antibody

Function / homology

Napin/ 2S seed storage protein/Conglutin / Protease inhibitor/seed storage/LTP family / Plant lipid transfer protein / seed storage protein / trypsin-alpha amylase inhibitor domain family / Bifunctional inhibitor/plant lipid transfer protein/seed storage helical domain / Bifunctional inhibitor/plant lipid transfer protein/seed storage helical domain superfamily / nutrient reservoir activity / IgE binding / Conglutin

Function and homology information

Biological species

Homo sapiens (human)

Arachis hypogaea (peanut)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.2 Å

Authors

Spiller, B.W. / Shrem, R.A.

Funding support

United States, 1items

Citation

Journal: J.Allergy Clin.Immunol. / Year: 2025
Title: Structural determinants of peanut induced anaphylaxis.
Authors: Smith, S.A. / Shrem, R.A. / Lanca, B.B.C. / Zhang, J. / Wong, J.J.W. / Croote, D. / Peebles Jr., R.S. / Spiller, B.W.

History

Deposition	Apr 14, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 25, 2024	Provider: repository / Type: Initial release
Revision 1.1	Jan 29, 2025	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	8si1.cif.gz	720.6 KB	Display	PDBx/mmCIF format
PDB format	pdb8si1.ent.gz	506.1 KB	Display	PDB format
PDBx/mmJSON format	8si1.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/si/8si1 ftp://data.pdbj.org/pub/pdb/validation_reports/si/8si1	HTTPS FTP

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Related structure data

Related structure data	8shvC 8shwC 8sj4C 8sj6C 8sjaC 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	#21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #209 - May 2017 Tissue Transglutaminase and Celiac Disease similarity (4)

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Assembly

Deposited unit

L: 16A8 Light Chain

H: 16A8 Heavy Chain

A: 16A8 Light Chain

B: 16A8 Heavy Chain

C: 16A8 Light Chain

D: 16A8 Heavy Chain

E: Conglutin

G: Conglutin

F: Conglutin

185 kDa, 9 polymers
Search similar-shape structures of this assembly by Omokage search (details)

L: 16A8 Light Chain

H: 16A8 Heavy Chain

E: Conglutin

defined by author
Evidence: gel filtration
61.7 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

A: 16A8 Light Chain

B: 16A8 Heavy Chain

F: Conglutin

defined by author
61.7 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

C: 16A8 Light Chain

D: 16A8 Heavy Chain

G: Conglutin

defined by author
61.7 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	105.550, 155.313, 286.360
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	20
Space group name H-M	C222₁
Space group name Hall	C2c2
Symmetry operation	#1: x,y,z #2: x,-y,-z #3: -x,y,-z+1/2 #4: -x,-y,z+1/2 #5: x+1/2,y+1/2,z #6: x+1/2,-y+1/2,-z #7: -x+1/2,y+1/2,-z+1/2 #8: -x+1/2,-y+1/2,z+1/2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 3 through 51 or resid 60 through 213))
d_2	ens_1	(chain "C" and (resid 3 through 51 or resid 60 through 66 or resid 69 through 213))
d_3	ens_1	(chain "L" and (resid 3 through 51 or resid 60 through 66 or resid 69 through 213))
d_1	ens_2	(chain "B" and (resid 2 through 135 or resid 143 through 217))
d_2	ens_2	chain "D"
d_3	ens_2	(chain "H" and (resid 2 through 135 or resid 143 through 217))
d_1	ens_3	(chain "F" and (resid 3 through 51 or resid 55 through 106))
d_2	ens_3	(chain "G" and (resid 3 through 44 or resid 46...

NCS domain segments:

Dom-ID	Component-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	1	ens_1	TYR	TYR	ASP	ASP	A	C	3 - 51	2 - 50
d_1	2	ens_1	ASP	ASP	ARG	ARG	A	C	60 - 213	59 - 212
d_2	1	ens_1	TYR	TYR	ASP	ASP	C	E	3 - 51	2 - 50
d_2	2	ens_1	ASP	ASP	LYS	LYS	C	E	60 - 66	59 - 65
d_2	3	ens_1	ASP	ASP	ARG	ARG	C	E	69 - 213	68 - 212
d_3	1	ens_1	TYR	TYR	ASP	ASP	L	A	3 - 51	2 - 50
d_3	2	ens_1	ASP	ASP	LYS	LYS	L	A	60 - 66	59 - 65
d_3	3	ens_1	ASP	ASP	ARG	ARG	L	A	69 - 213	68 - 212
d_1	1	ens_2	VAL	VAL	SER	SER	B	D	2 - 135	2 - 135
d_1	2	ens_2	THR	THR	LYS	LYS	B	D	143 - 217	143 - 217
d_2	1	ens_2	VAL	VAL	LYS	LYS	D	F	2 - 217	2 - 217
d_3	1	ens_2	VAL	VAL	SER	SER	H	B	2 - 135	2 - 135
d_3	2	ens_2	THR	THR	LYS	LYS	H	B	143 - 217	143 - 217
d_1	1	ens_3	CYS	CYS	LEU	LEU	F	I	3 - 51	3 - 51
d_1	2	ens_3	GLU	GLU	LEU	LEU	F	I	55 - 106	55 - 106
d_2	1	ens_3	CYS	CYS	GLN	GLN	G	H	3 - 44	3 - 44
d_2	2	ens_3	ARG	ARG	GLN	GLN	G	H	46 - 80	46 - 80
d_2	3	ens_3	PHE	PHE	CYS	CYS	G	H	85 - 96	85 - 96
d_2	4	ens_3	ALA	ALA	LEU	LEU	G	H	100 - 106	100 - 106

NCS ensembles :

ID
ens_1
ens_2
ens_3

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.0175609752054, 0.61983439372, -0.784536128238), (0.693214573995, 0.557898325998, 0.456292682661), (0.720517290945, -0.551864822407, -0.41988099652)	-14.5367361067, -30.2244882601, -68.1525980866
2	given	(-0.0227026412502, 0.763728752545, 0.645137956267), (0.715330288326, 0.463217329869, -0.52319430799), (-0.698417617679, 0.449608827588, -0.556834565622)	68.7028071367, -11.6740645072, -32.4213483187
3	given	(-0.0169455987113, 0.583052139931, -0.812257993993), (0.700848010304, 0.586321611942, 0.406249964704), (0.713109327619, -0.562385250066, -0.418566502926)	-14.4134618523, -31.3380005983, -68.1739085983
4	given	(-0.0328294691572, 0.772608040762, 0.634033943339), (0.729308478274, 0.452282719213, -0.513370709546), (-0.683396934053, 0.445552642515, -0.57831779609)	68.9399272292, -11.9355454553, -33.2153416946
5	given	(0.0220117736123, 0.508077681823, -0.861029936213), (0.654653593788, 0.643591897851, 0.396507428885), (0.755608466047, -0.572404173862, -0.318448281175)	-19.5658057803, -27.6121767058, -67.7443614512

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Components

#1: Antibody	16A8 Light Chain Mass: 23318.846 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): expi293 / Production host: Homo sapiens (human)
#2: Antibody	16A8 Heavy Chain Mass: 23899.611 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): expi293 / Production host: Homo sapiens (human)
#3: Protein	Conglutin Mass: 14509.228 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Arachis hypogaea (peanut) / Cell line (production host): ovary / Production host: Cricetulus griseus (Chinese hamster) / References: UniProt: Q647G9
Has protein modification	Y

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.17 Å³/Da / Density % sol: 61.18 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop Details: 100 mM Bis Tris pH 5.5, 100 mM Ammonium Sulfate, 20% PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97857 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Nov 3, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97857 Å / Relative weight: 1
Reflection	Resolution: 3.2→52.8 Å / Num. obs: 36411 / % possible obs: 92.5 % / Redundancy: 4.5 % / CC_1/2: 0.999 / R_merge(I) obs: 0.051 / Net I/σ(I): 20.7
Reflection shell	Resolution: 3.2→3.31 Å / R_merge(I) obs: 0.051 / Mean I/σ(I) obs: 2.42 / Num. unique obs: 3861 / CC_1/2: 0.798

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
autoPROC	1.0.5	data processing
XDS	VERSION Jan 31, 2020 BUILT=20200417	data reduction
Aimless	0.7.4	data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3.2→52.78 Å / SU ML: 0.4863 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 32.0132
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2997	1738	4.77 %
R_work	0.2471	34673	-
obs	0.2496	36411	92.59 %

Solvent computation

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

Displacement parameters

B_iso mean: 134.99 Å²

Refinement step

Cycle: LAST / Resolution: 3.2→52.78 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11439	0	0	0	11439

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0018	11666
X-RAY DIFFRACTION	f_angle_d	0.5201	15838
X-RAY DIFFRACTION	f_chiral_restr	0.0421	1790
X-RAY DIFFRACTION	f_plane_restr	0.0037	2056
X-RAY DIFFRACTION	f_dihedral_angle_d	7.3882	1582

Refine LS restraints NCS

Ens-ID	Dom-ID	Asym-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	C	A	X-RAY DIFFRACTION	Torsion NCS	1.60171807227
ens_1	d_3	C	A	X-RAY DIFFRACTION	Torsion NCS	1.19027810207
ens_2	d_2	D	B	X-RAY DIFFRACTION	Torsion NCS	0.935012203502
ens_2	d_3	D	B	X-RAY DIFFRACTION	Torsion NCS	0.976265811726
ens_3	d_2	I	F	X-RAY DIFFRACTION	Torsion NCS	2.99166907843

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 (%)
3.2-3.29	0.4096	151	0.3768	3078	X-RAY DIFFRACTION	99.97
3.29-3.4	0.4267	149	0.3344	3084	X-RAY DIFFRACTION	99.97
3.4-3.52	0.3133	86	0.2916	1485	X-RAY DIFFRACTION	48.59
3.52-3.65	0.3533	144	0.2828	2886	X-RAY DIFFRACTION	97.18
3.67-3.83	0.3287	164	0.2872	2737	X-RAY DIFFRACTION	95.49
3.83-4.03	0.343	134	0.2781	2451	X-RAY DIFFRACTION	79.56
4.03-4.28	0.3029	140	0.2318	3140	X-RAY DIFFRACTION	99.91
4.28-4.61	0.2286	168	0.1972	3079	X-RAY DIFFRACTION	99.91
4.61-5.07	0.232	144	0.1989	3127	X-RAY DIFFRACTION	99.91
5.07-5.81	0.286	162	0.2292	3142	X-RAY DIFFRACTION	99.91
5.81-7.31	0.3657	133	0.2786	3199	X-RAY DIFFRACTION	99.91
7.31-52.78	0.2818	163	0.2355	3265	X-RAY DIFFRACTION	99.22

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	3.12990691029	1.89817009098	0.214089240361	3.49676647037	-1.43547976161	5.4459873039	-0.265509562214	-0.134077228112	0.128604460265	0.192909783225	0.534626647686	0.224905675844	-0.768326449576	-0.864659794516	-0.447259743024	0.50884802485	0.00161153742471	0.183770031171	0.941479142479	0.0535372508294	0.603166270791	30.898962762	16.3289136927	-47.7576431414
2	1.05212423461	0.656377499344	-0.878305772293	2.46707052958	0.124742506571	0.965443466145	0.686729875788	0.251040903109	0.14597598817	0.697342394672	-0.332368361823	-0.201661765642	-0.232592214535	0.298291368378	3.91534890629	0.166300818424	0.0530051136862	0.134547762009	0.829773372832	0.0615124503448	0.229451470905	44.9559055211	18.6227782644	-42.5526179356
3	5.29946091041	1.90184190522	1.37728896314	4.24172742136	-0.741338548949	2.9678240076	-0.540906900442	0.288527958311	-0.138713477136	0.376391479189	-0.0291904271719	-0.439816041022	-0.774166257984	1.12186804895	0.448198203727	1.59846448005	-0.492522180793	-0.134220240555	1.35297019728	0.184549165643	0.661100414005	62.4993173557	23.9529088705	-29.1432639659
4	8.47080995748	1.59213604233	-3.65631115967	4.95947276021	1.28417817679	5.29459728952	0.54150071591	0.469495747563	-0.028628591909	1.15652830397	-0.844209402193	-0.505867786036	-0.715262233726	1.74280134725	0.760195198864	1.69918450453	-0.340617293034	-0.281764937593	1.67514102937	0.0551304643769	1.00023184444	65.5449328077	18.0848467517	-21.4446487302
5	5.00293114322	0.94646614298	-0.0544972539469	4.40482113734	-0.217977623629	6.85324117099	0.150227671922	0.891200301782	0.229387936616	0.380783346396	0.00294837325832	0.51376311693	-0.70342770239	-0.178219914234	-0.0773213016341	0.675911257255	0.15538872164	0.0404217177796	0.771159751707	0.0782738909268	0.604574942131	43.0494185356	27.0312162435	-65.621378733
6	3.58838374443	0.0534226532895	0.464481677211	3.23751681985	-0.684507675394	5.15134527592	0.317528567845	-0.263813165105	0.0626735668375	0.303062638846	-0.0380622761687	0.00587534180035	-0.941830771172	0.296564323635	-0.268812589898	0.712828208226	-0.0385843541387	0.130573825218	0.771253039697	-0.0100373870413	0.370168168128	47.5844421045	26.3336699595	-56.9104629516
7	3.88437747805	-1.35472057157	1.42162993118	3.27365099237	-3.16802308634	6.10929694825	0.562429873247	-0.847455674506	-0.533088124959	0.0338570788927	-0.57822289851	-0.0076753647393	1.01939768749	0.566944395781	-0.928629336589	0.741130284343	-0.386284171514	-0.0839290619164	1.51415597074	-0.029247612046	0.346386051122	65.7775403305	19.3501696536	-41.4029948676
8	4.18614161726	-0.626140045901	2.40454491985	9.66223995781	-0.893813227917	4.46371722065	0.651611217089	0.327758421004	0.0346563842473	-1.28576807213	-0.725451242163	-0.318246317732	-0.384768397435	1.63166207342	-0.178812252803	0.703219494955	-0.0911857301969	0.0445930608807	0.914519442836	-0.0132588353353	0.484008909572	61.6184082791	20.4663853486	-42.5076278582
9	0.259552300714	0.00247811841151	-0.425935194137	0.513263846887	0.380413221172	0.984028389274	0.117497987937	0.159420166492	-0.0722099707885	0.0133988500277	-0.152516485376	-0.0891522286571	0.125162779663	0.294902284426	1.17896134538	1.03100996258	0.230030310084	-0.59569279616	1.30852379463	0.298903568838	0.820676175501	71.768168779	6.89989328015	-43.0241210216
10	3.25888682517	-2.68362691414	1.51098351505	6.87722330551	-3.65608266612	6.59481611073	0.256657473885	0.402251860035	-0.405820828902	-0.690452711085	-0.0240464960548	0.522716592663	0.599631002139	1.59751289967	0.0785244940561	0.481020001353	-0.139393080126	0.0040534865336	1.64488631478	0.0380743684865	0.535826456632	69.70771344	21.1358276353	-51.3580995718
11	1.3679159614	1.05591704275	-1.12448016596	1.82970532337	-2.81195674901	4.67563822072	-0.4895200413	0.54763573247	-1.31700703492	-0.168188740881	-0.470160994624	-0.0655422002345	1.62910930602	0.40496905856	-0.5891642988	1.22720316888	-0.00266186959169	-0.167543080771	0.375680313044	-0.293674409047	0.980889210825	32.160616312	-22.0872613829	-36.0685426634
12	1.55631324843	0.130926343533	0.808849264396	3.33717999926	3.83220123584	4.68244336891	-0.211663043225	-0.550757167622	-0.763743854859	1.02670572048	-0.570426525948	0.140526452527	0.629490042622	-0.666749164663	1.16117115571	1.38417508725	-0.0122309031793	0.341130287187	0.653167322695	-0.0439574630257	1.4096964793	31.2104530733	-24.1380675098	-22.6861730825
13	2.92911697636	-1.79229642486	1.5748747179	7.32136109219	2.36729075391	3.63956403476	0.51424882758	-0.603124564739	0.0487301298685	1.47449269499	0.00839738171913	0.00681354695958	-0.538443423379	0.953977758779	-0.110926684521	1.00030274403	-0.0737691894425	0.365392212269	0.639138604542	-0.17501573396	1.36380313948	24.7113649592	-22.9102087208	-29.7023668303
14	7.58565228154	-0.893798124836	0.920375770195	3.64363432708	0.159003788907	3.06903570779	-0.36805196769	0.180580712142	-1.18435071917	-1.10753743744	0.303774043017	0.634064077765	0.151183936306	0.452403724174	0.0288412861156	1.09579990545	-0.118634146337	0.0342136984676	0.678995227906	0.202382157558	0.471507102788	31.407117245	-5.43650322315	-24.7605108183
15	4.66598777528	-0.258599149785	0.661756511619	5.0104165995	0.144303859416	1.12885152753	-0.18903768035	0.518556990212	0.126763655031	-1.06365180555	0.0610807312259	-0.143868102637	-1.4136163299	0.27928256633	-0.0073735085889	1.39903775663	-0.174009573247	-0.264834072944	0.830065170325	0.217172595813	0.879531990952	22.6956752128	9.0521511954	-25.6227686574
16	3.02201392104	-2.18340958424	-0.414788511244	1.61033427835	0.599072984317	5.0006951795	-0.332025330661	-0.0470368378419	1.24633685832	-1.43385679732	0.219754494621	0.0857689578492	-0.873222859301	0.219522113636	1.24512890203	1.4403175674	-0.0722760722326	-0.63865922977	0.479413216057	0.175847919696	1.23256775096	20.6141150316	19.7847370734	-22.6585205113
17	1.40725697685	-1.99320286466	1.01482288426	5.48999349785	0.337425804779	1.91020069871	-0.161479291605	-0.385563300499	-0.923109552819	0.368044649909	0.349396232827	-0.163282968051	0.266203674261	0.601117193924	0.17736915385	0.444853043643	0.300636591989	0.134579747851	1.16467388718	0.278953345304	0.996555653594	49.5609200433	-8.07103371954	-14.3321582038
18	0.352393127452	0.75313254866	0.967994115921	2.54994698698	2.68216957953	3.04190016484	-0.11902045513	-1.10380625811	-1.63883999838	1.53127152555	-0.0758016461794	0.0316083964003	0.930563071677	-0.505632890945	-1.21445009039	0.868553516945	0.179691364055	0.281648272102	0.797971195983	0.634639725131	1.38468961204	48.4068429171	-19.9713804847	-14.7336501755
19	2.49470418601	-1.2965868477	3.37807159352	6.92765315721	-0.0514113823693	5.03220789346	0.0692613950978	0.190758380309	-1.1608883901	-0.749700349136	-0.193499635167	-0.65755064574	0.200082672308	1.24005343625	-0.854654004337	1.1566393609	0.547429876105	0.319556603135	1.05049084	0.204329171656	1.50073558036	53.5318799458	-18.5048114773	-23.4966372386
20	2.30354415829	0.53512483151	0.737915920177	5.27855245678	-0.563931016708	2.8310036965	-0.158212425509	-0.11668952428	-0.838905019047	0.301437732438	0.212165353884	0.0166124362074	1.0086223664	0.776032873646	0.0964332569906	0.650795748984	0.429555203687	0.293078560242	0.855882648794	0.328223801661	0.825909251656	49.6373327896	-17.4181343066	-19.4157282946
21	1.37367932214	0.018684234899	0.370331948907	3.37985234331	-1.07362305368	0.444031228449	-0.34207699685	-0.539247272228	-0.175667097798	0.0721919047989	-0.159891514361	-0.618593901766	-0.187908058677	0.357671141866	-0.0335111036305	0.987890290119	-0.00843948618435	0.131641486701	0.71487936348	0.284553610487	0.508173328864	38.644789327	-0.00622531682345	-15.4863939066
22	4.85848402954	0.893334463838	-3.33854682516	2.5044767428	1.16966212591	3.60652148248	-0.73382311165	-0.749486669795	-0.700103632859	-0.545799555702	0.073640662394	-0.00555570707654	0.570060150189	0.381821931234	0.359903362256	0.775055422425	-0.102880526702	-0.157574683643	0.60736807933	0.186893779233	0.418271679175	31.9349234292	5.52525736631	-14.8802193825
23	5.21554751711	-2.52629176682	5.51717178354	4.02895579625	-0.0602806823864	8.27410934229	-0.0986215444949	-1.01102911343	-0.0853442156212	1.10998774341	0.436709888159	-1.07023846023	-0.186696023493	-1.09874589163	0.934416107467	0.580971455599	0.102631633818	0.155732345961	0.468020423682	-0.000831500996057	0.873496060349	20.0935481993	6.21094707417	-2.6786784784
24	9.74175668188	-0.379880514499	-7.97020704289	3.66680325377	-0.0332298763679	6.55012081942	-1.22934786452	-1.73036972156	-0.229486547633	1.256816424	0.152619506902	-0.585998905742	1.2650349634	1.25589628975	-0.281069009651	0.898854052901	0.0233750219496	-0.234299379599	0.901675955483	-0.0598990792529	0.438262334853	37.5984811434	6.66890452933	-5.96534764427
25	4.28751084552	0.778994556588	-0.435600022604	1.8802693237	-0.279081677854	5.10433163127	-0.582292900503	-0.214666124694	-0.809428542496	0.912148341013	0.649494433851	-0.414234958793	1.6218871014	-1.29816097605	0.641393213144	2.07875651468	0.180970096232	0.344542087626	0.812060024899	0.0272263637484	1.25554308096	1.82207479372	-36.8682821751	-19.2355162147
26	7.02492221543	-0.138040786462	0.620832024883	4.73803491958	1.06439131151	2.72698154171	-0.566836919641	0.421061903056	-0.650229245093	0.00758164444483	0.0421395794999	-0.619114470563	0.987722365071	-0.107750534137	0.253573098735	1.57441243462	-0.226984574445	0.166812474504	0.829063215598	-0.0107784869934	0.866913398077	-7.49374931009	-29.248536206	-22.1406247683
27	3.55975649409	-4.63192502228	1.39997496925	7.12346579074	-2.88428605165	1.58188108683	-0.787696016052	-0.991788576031	0.0651500513713	2.73629711672	0.368421290381	0.444346580691	-0.833188637093	0.0244884079666	1.12719733159	1.8945644264	-0.215059215571	0.212536700097	0.519506223804	0.0596837929045	0.920801130053	-12.244071328	-38.8921827324	-19.776038939
28	3.21628758608	1.31130547215	-0.707778832581	3.89073583538	2.56497442137	4.43192879108	0.37731725608	0.0120560318283	-0.357303837151	-0.44867792867	0.775194108593	0.542162904736	0.734050556664	-0.853418195182	0.717727393477	1.37862103083	-0.564623851707	0.185582213669	0.785993711662	-0.0222263485069	0.839799353017	-3.83726863931	-39.097922918	-26.4768506281
29	2.99209923031	0.123348765505	-0.863107242066	4.60861485416	2.41725892358	3.20060398408	-0.535501924559	-0.737817403318	-0.500511226794	0.297180286662	-0.910942770635	-1.07736992078	1.00463657291	0.968256467149	0.220861194024	0.93633555459	-0.102005821556	0.0794946828962	0.86920398375	-0.0174922196836	0.770563780805	-3.13440456386	-27.4275035133	-12.6927087348
30	2.23728537414	0.399461163656	-0.459538651738	4.65804749706	-0.529073025214	4.09384611355	-0.817246029127	0.993975103401	0.250016616332	-2.64217199684	0.229666750645	-0.228920417546	-0.318193943991	-0.198311878464	0.341204979379	1.74220929832	-0.571789820541	-0.14081236365	1.06090868922	-0.0462845319364	0.840232314453	6.38760230826	-18.4492661467	-47.7736204657
31	3.35656206651	0.673096612126	0.655777026859	7.02320264902	0.063052065485	5.4848526668	-0.350684336255	0.47845283583	0.404709350246	-0.28528003753	-0.0404013269222	-0.160356281762	0.173561894632	0.848374309301	0.363020658682	1.5492092058	-0.58275494672	0.0601474167866	1.05911894663	-0.0852082288848	0.815895812127	11.1419936427	-21.5605969246	-45.8754563201
32	2.97759180382	2.02775668177	-0.462377458469	1.88688852747	-0.536530678911	0.163552131719	0.168151312121	0.956384912502	0.658385125707	-1.18239643696	0.088971921398	-1.225687284	-0.0515416023518	0.189703770408	1.25342437546	1.85964844673	-0.700633531249	0.315286550096	1.21773357398	0.303401854246	1.05136420113	17.2879074827	-7.04378515364	-52.3765663434
33	7.12726733753	1.6578013435	-1.42284894295	2.89902587276	-0.294719210076	0.28259656327	-0.308337274813	0.143723362644	-0.0163407490118	-1.09191129765	-0.257933581072	-1.2757431792	-0.984122638134	1.34814238958	0.992966561689	2.01001837019	-0.781574829389	0.302657333262	1.37804155737	-0.114183460119	0.917627600087	15.3032586427	-21.882128219	-55.8477273714
34	6.51408315938	3.52212678046	1.33339546626	4.49221132766	1.43121297843	2.94012957637	-0.87937245117	0.71219315484	1.18404637502	-0.193205427894	0.798357615249	3.05939873093	0.280346390187	-0.754510730591	0.204220393991	1.67883017071	-0.137635042124	-0.225700538624	1.16522431384	0.0165785250447	1.71784353891	-7.23889164502	-6.05651280924	-21.9045169534
35	3.71630805176	5.39467748533	-0.788042359115	8.1726078579	-2.53870169967	5.73629658697	-0.15629767839	0.444443257329	1.34896090809	0.401437470207	0.578441926058	2.38726386083	0.655765324178	-1.99746445715	0.374705143033	1.51104571249	0.0669119498632	-0.0961066936354	1.45104908649	-0.444271299388	2.13299669512	-19.3260501788	-14.4480469215	-15.4802601121
36	4.65079469736	1.57893830058	-0.755991950222	8.80401005807	1.974781861	4.503595839	-0.0412132434013	-0.682979156869	0.673498278101	0.152604324051	-0.45911636381	2.38408724152	0.182127648651	-0.871094006743	0.67452390364	1.23909644819	-0.0472703832772	0.123803152069	1.0100904646	-0.162751502064	1.25444496284	-7.08228477568	-12.4338168033	-12.3510661183
37	3.04289069628	0.448273498357	-1.74063733482	3.51471890922	-2.10766791446	4.47501329808	-0.334257043265	-0.492556546604	0.0990738112732	-0.343609451492	-0.178366559839	0.732649030413	1.53705305001	0.121653319441	0.410560982266	1.21118576219	-0.141681738038	0.0053500714193	0.724551036276	-0.0807277113192	1.06019634107	-7.83640800623	-16.1382233621	-20.1438822236
38	4.5222821579	2.08822917406	-0.988331198361	5.47531278846	0.700754877097	6.26003144807	-0.670453208771	0.374211561182	-1.0616813832	-2.05484926005	-0.321075279095	0.390330621968	-0.140231213022	0.776829768704	0.962913345541	1.23336202108	0.184704373147	-0.472101178109	0.915956062246	0.0495780700609	1.19225594101	1.79930626369	-10.210377589	-51.2245826686
39	7.06811950658	-2.19949925511	-5.35749026666	5.30727336095	2.66739815206	4.28447830809	-0.255992824311	2.6786252679	-0.380648426467	-1.21478506665	-0.0665131983561	1.88566056304	-0.200940622553	-1.58153210551	0.12420137503	0.970637228308	-0.0738216268287	-0.35437554407	1.12264042189	0.226510756076	0.903306108019	-4.09976004423	-12.3828034557	-41.4154130925
40	3.51876519728	0.615234405298	-1.64658836324	2.63734195334	1.07220597235	1.51184649404	-0.470255634836	0.96939274179	-0.264233032285	-0.737453964563	-0.16650066954	1.17010379354	-0.0417754651314	-0.611841128701	0.130509658977	1.14079441758	-0.328745711518	-0.505209965171	0.428798177023	-0.0641339996404	0.821967225359	2.08707598758	-13.2667957613	-46.073164533
41	0.129105069624	0.0723552962327	0.203101448507	0.566139328894	-0.618916052399	1.33714847016	-0.0737945660714	0.743269525419	0.310256631427	-0.0384920269236	0.121366231201	0.214840036285	-0.292681425224	-0.355252433833	0.698436064518	1.15668224872	0.334874131388	-0.787993362246	1.4529822256	0.0527661212463	1.44449768146	-7.26105838969	-5.39537151636	-43.8939457219
42	9.44250019833	4.9832802005	0.615992928944	4.39852446081	3.81509917983	7.03700539138	-0.182771540385	1.76205095879	1.24756660808	-1.74428124249	-0.358503653017	0.382105836833	0.0634903922541	-0.126727905367	-0.205216078854	2.52661961488	0.858239117921	-0.432889487041	1.61747160741	-0.11643271831	2.17498943689	19.2809617608	31.0782490425	-81.7218465896
43	2.35393268984	-1.65715268033	1.00606794146	1.3510798401	-0.443547835596	0.809911701047	0.0697426505081	0.640988517854	0.162143600459	-0.350931184847	-0.218087754087	0.384429338103	-0.23460166368	-0.62909153551	0.128297542911	1.33646204145	0.0419444183942	-0.924539339598	2.12821339084	0.306635603198	2.00885030505	11.0370947022	17.6475044697	-82.5348358512
44	1.28019175069	0.847529395763	-1.04901433318	1.44969095496	-0.103878557707	1.24604108199	-0.34189329559	0.608358913199	0.0812447881691	-1.16756655845	-0.129042385605	-0.152504252978	-0.236057357593	1.10700470289	-0.0100753742582	1.50541909312	0.143781280472	-0.208139553394	1.98579219493	0.00429626303511	0.366327614285	18.0803920896	15.7036558948	-83.17180384
45	2.2328186607	1.02052767801	0.531348798964	0.814867570626	0.196817779287	0.373160961465	-0.0724511434551	-1.07812139205	0.508096520712	0.323441459243	0.19688441965	0.278602576535	-0.0256045394209	-0.698078810089	0.810317753878	0.312781803031	-0.00845515997676	-0.106542573	2.15108309955	0.35630790525	0.93234833675	15.9154416391	16.9881466397	-71.0037926568
46	7.84007052541	-3.33888542217	2.00749676156	9.31664610248	2.65905020994	3.28255050219	-1.2079985519	-0.993738215211	-1.00716100839	0.966564297794	0.887713560526	0.024860729379	0.946935730854	-1.45382330382	1.20489448862	2.5021241294	-0.144556191221	0.632302043044	2.02934315729	-0.147030546404	1.80183364884	-25.2368790432	-31.6343036889	11.4557151665
47	5.01412712698	-2.89035391418	-2.18386709576	2.67102680292	2.32647532944	5.804394464	-0.717871903912	0.509025541906	-1.36194591134	-0.133529518154	-0.233174310445	0.222956024764	0.871173622478	-0.873566488161	-1.01584937524	2.13174823719	0.25080565028	1.09369621486	2.02866113798	-0.652907892653	1.99952019786	-26.5351173405	-21.4640083169	6.90374776379
48	4.6592326547	2.5050242468	3.49997242559	7.84898185418	-0.572549700309	3.81141457418	-0.824642869141	-0.74702620624	-0.36779911707	0.0344290267315	0.354447071934	1.68993991145	1.39262374284	-1.43686414307	0.858977907808	2.09857038573	-0.138942315196	0.904721060235	2.0430592032	-0.244387457518	1.65808920303	-20.2151395431	-33.3372395709	1.60508701179
49	1.681876829	-1.51424059929	-0.570453042859	2.21674864521	0.142938957929	2.41503115667	-0.225672325102	0.479238004851	-0.480662037238	-0.568246798129	-1.11500828815	0.32319091439	-0.0941269784392	-0.289860576825	-2.70879044428	2.27050658873	0.826025891405	-0.442116168045	1.58776707284	-0.303484042889	4.46712339008	59.1944209337	-49.6847692225	-24.1324250827
50	1.11287841342	2.98338197789	2.05381703158	8.78565659522	6.34282285674	8.24161095282	1.73429950058	0.799106462816	-0.5392980086	0.657090944185	-0.410338948749	0.4021926758	1.83335755105	0.305231666117	-0.451257419527	1.50472307567	0.360908514508	-0.0285180761748	1.89576045669	0.222314176811	1.85020456977	54.0329017315	-53.0094297423	-16.2410093498
51	5.13644782403	1.79087535651	-4.36553279311	8.864602969	2.45052274679	5.62745602391	1.48450720961	-0.788763643508	-0.134841472138	0.0782272677374	-0.136720744647	-1.72398347178	0.945038846471	2.12560109163	-0.227114827049	2.27054319362	0.893338556572	0.379233495112	1.71526944655	0.186133722948	2.04173151519	60.0737007491	-40.558650705	-15.4808947456
52	0.876843111729	-0.404415790504	0.591235071664	0.972201509411	0.939193950672	2.26673399517	0.129124294679	0.111639638761	-0.269339070089	-1.07983150712	-0.450490260794	1.2533875962	-0.153799674117	-0.166360541936	-0.848600057286	1.12750751667	0.411146157682	0.0955689275101	0.632601328914	0.476937472557	1.80091043972	49.2986171503	-43.2197333103	-24.0815657456

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 'L' and (resid 2 through 69 )	L	A	2 - 69	1 - 62
2	2	chain 'L' and (resid 70 through 130 )	L	A	70 - 130	63 - 123
3	3	chain 'L' and (resid 131 through 200 )	L	A	131 - 200	124 - 193
4	4	chain 'L' and (resid 201 through 213 )	L	A	201 - 213	194 - 206
5	5	chain 'H' and (resid 1 through 83 )	H	B	1 - 83	1 - 83
6	6	chain 'H' and (resid 84 through 132 )	H	B	84 - 132	84 - 132
7	7	chain 'H' and (resid 133 through 162 )	H	B	133 - 162	133 - 160
8	8	chain 'H' and (resid 163 through 192 )	H	B	163 - 192	161 - 190
9	9	chain 'H' and (resid 193 through 205 )	H	B	193 - 205	191 - 203
10	10	chain 'H' and (resid 206 through 221 )	H	B	206 - 221	204 - 219
11	11	chain 'A' and (resid 2 through 32 )	A	C	2 - 32	1 - 31
12	12	chain 'A' and (resid 33 through 61 )	A	C	33 - 61	32 - 58
13	13	chain 'A' and (resid 62 through 83 )	A	C	62 - 83	59 - 78
14	14	chain 'A' and (resid 84 through 130 )	A	C	84 - 130	79 - 125
15	15	chain 'A' and (resid 131 through 176 )	A	C	131 - 176	126 - 171
16	16	chain 'A' and (resid 177 through 213 )	A	C	177 - 213	172 - 208
17	17	chain 'B' and (resid 1 through 17 )	B	D	1 - 17	1 - 17
18	18	chain 'B' and (resid 18 through 40 )	B	D	18 - 40	18 - 40
19	19	chain 'B' and (resid 41 through 73 )	B	D	41 - 73	41 - 73
20	20	chain 'B' and (resid 74 through 106 )	B	D	74 - 106	74 - 106
21	21	chain 'B' and (resid 107 through 143 )	B	D	107 - 143	107 - 137
22	22	chain 'B' and (resid 144 through 192 )	B	D	144 - 192	138 - 186
23	23	chain 'B' and (resid 193 through 205 )	B	D	193 - 205	187 - 199
24	24	chain 'B' and (resid 206 through 220 )	B	D	206 - 220	200 - 214
25	25	chain 'C' and (resid 3 through 30 )	C	E	3 - 30	1 - 28
26	26	chain 'C' and (resid 31 through 48 )	C	E	31 - 48	29 - 46
27	27	chain 'C' and (resid 49 through 67 )	C	E	49 - 67	47 - 59
28	28	chain 'C' and (resid 68 through 83 )	C	E	68 - 83	60 - 75
29	29	chain 'C' and (resid 84 through 103 )	C	E	84 - 103	76 - 95
30	30	chain 'C' and (resid 104 through 131 )	C	E	104 - 131	96 - 123
31	31	chain 'C' and (resid 132 through 176 )	C	E	132 - 176	124 - 168
32	32	chain 'C' and (resid 177 through 192 )	C	E	177 - 192	169 - 184
33	33	chain 'C' and (resid 193 through 213 )	C	E	193 - 213	185 - 205
34	34	chain 'D' and (resid 2 through 17 )	D	F	2 - 17	1 - 16
35	35	chain 'D' and (resid 18 through 33 )	D	F	18 - 33	17 - 32
36	36	chain 'D' and (resid 34 through 91 )	D	F	34 - 91	33 - 90
37	37	chain 'D' and (resid 92 through 127 )	D	F	92 - 127	91 - 126
38	38	chain 'D' and (resid 128 through 151 )	D	F	128 - 151	127 - 143
39	39	chain 'D' and (resid 152 through 173 )	D	F	152 - 173	144 - 165
40	40	chain 'D' and (resid 174 through 199 )	D	F	174 - 199	166 - 191
41	41	chain 'D' and (resid 200 through 217 )	D	F	200 - 217	192 - 209
42	42	chain 'E' and (resid 2 through 9 )	E	G	2 - 9	1 - 8
43	43	chain 'E' and (resid 10 through 18 )	E	G	10 - 18	9 - 17
44	44	chain 'E' and (resid 19 through 60 )	E	G	19 - 60	18 - 39
45	45	chain 'E' and (resid 61 through 111 )	E	G	61 - 111	40 - 88
46	46	chain 'G' and (resid 2 through 47 )	G	H	2 - 47	1 - 27
47	47	chain 'G' and (resid 48 through 60 )	G	H	48 - 60	28 - 37
48	48	chain 'G' and (resid 61 through 107 )	G	H	61 - 107	38 - 74
49	49	chain 'F' and (resid 3 through 21 )	F	I	3 - 21	1 - 19
50	50	chain 'F' and (resid 22 through 51 )	F	I	22 - 51	20 - 29
51	51	chain 'F' and (resid 52 through 61 )	F	I	52 - 61	30 - 39
52	52	chain 'F' and (resid 62 through 106 )	F	I	62 - 106	40 - 67

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