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Yorodumi

- PDB-8sja: Ara H 6 13D9 16A8 -

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Open data

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Basic information

Entry

Database: PDB / ID: 8sja

Title

Ara H 6 13D9 16A8

Components

13D9 heavy chain
13D9 light chain
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 / ACETATE ION / Conglutin

Function and homology information

Biological species

Homo sapiens (human)

Arachis hypogaea (peanut)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.68 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 17, 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	8sja.cif.gz	895.1 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	8sja_validation.pdf.gz	526.7 KB	Display	wwPDB validaton report
Full document	8sja_full_validation.pdf.gz	585.1 KB	Display
Data in XML	8sja_validation.xml.gz	81.7 KB	Display
Data in CIF	8sja_validation.cif.gz	105.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/sj/8sja ftp://data.pdbj.org/pub/pdb/validation_reports/sj/8sja	HTTPS FTP

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Related structure data

Related structure data	8shvC 8shwC 8si1C 8sj4C 8sj6C 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

B: 16A8 heavy chain

G: Conglutin

I: Conglutin

C: 13D9 light chain

D: 13D9 heavy chain

E: 13D9 light chain

F: 13D9 heavy chain

A: 16A8 light chain

hetero molecules

217 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

L: 16A8 light chain

H: 16A8 heavy chain

G: Conglutin

C: 13D9 light chain

D: 13D9 heavy chain

hetero molecules

defined by author
Evidence: gel filtration
108 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

B: 16A8 heavy chain

I: Conglutin

E: 13D9 light chain

F: 13D9 heavy chain

A: 16A8 light chain

hetero molecules

defined by author
108 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	108.466, 112.067, 223.155
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁
Space group name Hall	P2ac2ab
Symmetry operation	#1: x,y,z #2: x+1/2,-y+1/2,-z #3: -x,y+1/2,-z+1/2 #4: -x+1/2,-y,z+1/2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 2 through 214 or (resid 301 and (name C or name O or name CH3 or name OXT))))
d_2	ens_1	(chain "L" and (resid 2 through 214 or (resid 301 and (name C or name O or name CH3 or name OXT))))
d_1	ens_2	(chain "B" and resid 1 through 221)
d_2	ens_2	(chain "H" and (resid 1 through 136 or resid 143 through 199 or resid 202 through 221))
d_1	ens_3	chain "C"
d_2	ens_3	(chain "E" and resid 2 through 207)
d_1	ens_4	chain "D"
d_2	ens_4	(chain "F" and (resid 1 through 135 or resid 142...
d_1	ens_5	(chain "G" and (resid 12 through 35 or resid 49 through 118))
d_2	ens_5	(chain "I" and (resid 12 through 35 or resid 49 through 118))

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	SER	SER	GLY	GLY	A	J	2 - 214	1 - 213
d_1	2	ens_1	ACT	ACT	ACT	ACT	A	L	301
d_2	1	ens_1	SER	SER	GLY	GLY	L	A	2 - 214	1 - 213
d_2	2	ens_1	ACT	ACT	ACT	ACT	L	K	301
d_1	1	ens_2	GLN	GLN	PRO	PRO	B	C	1 - 221	1 - 221
d_2	1	ens_2	GLN	GLN	SER	SER	H	B	1 - 136	1 - 136
d_2	2	ens_2	THR	THR	THR	THR	H	B	143 - 199	143 - 199
d_2	3	ens_2	TYR	TYR	PRO	PRO	H	B	202 - 221	202 - 221
d_1	1	ens_3	SER	SER	VAL	VAL	C	F	2 - 207	1 - 206
d_2	1	ens_3	SER	SER	VAL	VAL	E	H	2 - 207	1 - 206
d_1	1	ens_4	GLN	GLN	GLU	GLU	D	G	1 - 220	1 - 220
d_2	1	ens_4	GLN	GLN	SER	SER	F	I	1 - 135	1 - 135
d_2	2	ens_4	GLY	GLY	GLY	GLY	F	I	142	142
d_2	3	ens_4	ALA	ALA	ALA	ALA	F	I	144 - 166	144 - 166
d_2	4	ens_4	SER	SER	SER	SER	F	I	169 - 194	169 - 194
d_2	5	ens_4	GLN	GLN	GLU	GLU	F	I	200 - 220	200 - 220
d_1	1	ens_5	MET	MET	MET	MET	G	D	12 - 35	1 - 24
d_1	2	ens_5	THR	THR	ASP	ASP	G	D	49 - 118	38 - 107
d_2	1	ens_5	MET	MET	MET	MET	I	E	12 - 35	1 - 24
d_2	2	ens_5	THR	THR	ASP	ASP	I	E	49 - 118	38 - 107

NCS ensembles :

ID
ens_1
ens_2
ens_3
ens_4
ens_5

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.0136726447888, -0.971898927017, 0.235001137118), (0.999775739852, 0.0170890469305, 0.0125073769944), (-0.0161718517416, 0.234777426806, 0.971914621288)	-23.1745799774, 32.4363148475, 50.5160710399
2	given	(0.0156694092829, -0.977534231743, 0.210193471315), (0.999831272995, 0.0133031100107, -0.012666996694), (0.0095861960093, 0.210356490355, 0.977577747195)	-23.9330237482, 31.5901637082, 52.018228888
3	given	(0.0416189255875, 0.999110037507, 0.0068555076964), (-0.979726829813, 0.0394637905524, 0.196412698622), (0.195967354367, -0.0148910103105, 0.980497350243)	-29.4604895115, -34.2095114392, -44.1455767851
4	given	(0.0431872285166, 0.998553921824, 0.0320145045704), (-0.977084252732, 0.0355301665612, 0.209866553618), (0.208425589495, -0.0403444230838, 0.97720576194)	-31.479272488, -36.149967031, -44.8436983222
5	given	(0.0239279361694, 0.998552579627, 0.0481684501537), (-0.990963055982, 0.0173298557446, 0.133010893457), (0.131983618487, -0.0509158307347, 0.989943383549)	-32.7478604269, -32.4572952184, -50.6067350743

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Components

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Protein , 1 types, 2 molecules GI

#3: Protein	Conglutin Mass: 14509.228 Da / Num. of mol.: 2 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

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Antibody , 4 types, 8 molecules LAHBCEDF

#1: Antibody	16A8 light chain Mass: 23318.846 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): ovary / Production host: Cricetulus griseus (Chinese hamster)
#2: Antibody	16A8 heavy chain Mass: 23899.611 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): ovary / Production host: Cricetulus griseus (Chinese hamster)
#4: Antibody	13D9 light chain Mass: 22708.002 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): expi293 / Production host: Homo sapiens (human)
#5: Antibody	13D9 heavy chain Mass: 23792.859 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): expi293 / Production host: Homo sapiens (human)

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Non-polymers , 2 types, 151 molecules

#6: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₃O₂
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 149 / 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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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: 3.02 Å³/Da / Density % sol: 59.3 %
Crystal grow	Temperature: 292 K / Method: vapor diffusion, hanging drop Details: 00 mM Bis Tris pH 5.25, 75 mM Ammonium Acetate, 16% PEG 10,000

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-D / Wavelength: 1.12713 Å
Detector	Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Sep 18, 2022
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.12713 Å / Relative weight: 1
Reflection	Resolution: 2.68→44.96 Å / Num. obs: 76577 / % possible obs: 99.4 % / Redundancy: 4.6 % / B_iso Wilson estimate: 75.9 Å² / CC_1/2: 1 / R_merge(I) obs: 0.039 / Net I/σ(I): 22
Reflection shell	Resolution: 2.68→2.78 Å / R_merge(I) obs: 0.594 / Mean I/σ(I) obs: 2.37 / Num. unique obs: 7559 / CC_1/2: 0.798

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
autoPROC	1.05	data processing
XDS	VERSION Jan 10, 2022 BUILT=20220220	data reduction
Aimless	0.7.9	data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.68→44.96 Å / SU ML: 0.4171 / Cross valid method: FREE R-VALUE / Phase error: 27.1369
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.239	3911	5.11 %
R_work	0.1941	71984	-
obs	0.1964	76577	99.29 %

Solvent computation

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

Displacement parameters

B_iso mean: 96.8 Å²

Refinement step

Cycle: LAST / Resolution: 2.68→44.96 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14367	0	8	149	14524

Refine LS restraints

Type: f_bond_d / Dev ideal: 0.0106 / Number: 14679

Refine LS restraints NCS

Ens-ID	Dom-ID	Asym-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	J	A	X-RAY DIFFRACTION	Torsion NCS	1.15572866255
ens_2	d_2	C	B	X-RAY DIFFRACTION	Torsion NCS	1.12786039035
ens_3	d_2	F	C	X-RAY DIFFRACTION	Torsion NCS	1.23519447499
ens_4	d_2	G	D	X-RAY DIFFRACTION	Torsion NCS	1.75238635726
ens_5	d_2	D	G	X-RAY DIFFRACTION	Torsion NCS	1.11467220309

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 (%)
2.68-2.71	0.368	139	0.328	2526	X-RAY DIFFRACTION	100
2.71-2.75	0.347	142	0.306	2605	X-RAY DIFFRACTION	100
2.75-2.78	0.342	134	0.287	2560	X-RAY DIFFRACTION	100
2.78-2.82	0.267	134	0.258	2612	X-RAY DIFFRACTION	100
2.82-2.86	0.294	149	0.262	2528	X-RAY DIFFRACTION	100
2.86-2.9	0.294	149	0.262	2528	X-RAY DIFFRACTION	100
2.9-2.95	0.317	121	0.24	2583	X-RAY DIFFRACTION	100
2.95-3	0.281	123	0.247	2621	X-RAY DIFFRACTION	100
3-3.05	0.332	122	0.2613	2581	X-RAY DIFFRACTION	100
3.05-3.1	0.29	129	0.269	2600	X-RAY DIFFRACTION	100
3.1-3.16	0.33	117	0.282	2597	X-RAY DIFFRACTION	100
3.16-3.23	0.336	175	0.28	2520	X-RAY DIFFRACTION	100
3.23-3.3	0.31	163	0.253	2540	X-RAY DIFFRACTION	99
3.3-3.38	0.274	134	0.24	2585	X-RAY DIFFRACTION	99
3.38-3.46	0.278	148	0.226	2566	X-RAY DIFFRACTION	99
3.46-3.55	0.263	124	0.225	2581	X-RAY DIFFRACTION	99
3.55-3.66	0.273	135	0.225	2542	X-RAY DIFFRACTION	98
3.66-3.78	0.299	139	0.227	2593	X-RAY DIFFRACTION	99
3.78-3.91	0.268	136	0.225	2599	X-RAY DIFFRACTION	100
3.91-4.07	0.233	154	0.188	2595	X-RAY DIFFRACTION	100
4.07-4.26	0.209	153	0.164	2603	X-RAY DIFFRACTION	100
4.25-4.48	0.213	133	0.149	2645	X-RAY DIFFRACTION	100
4.48-4.76	0.179	138	0.142	2599	X-RAY DIFFRACTION	100
4.76-5.12	0.203	158	0.143	2635	X-RAY DIFFRACTION	100
5.12-5.64	0.184	136	0.157	2652	X-RAY DIFFRACTION	100
5.65-6.45	0.214	140	0.179	2612	X-RAY DIFFRACTION	98
6.45-8.12	0.224	139	0.183	2626	X-RAY DIFFRACTION	97

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	6.34113864148	0.805204660639	-0.688485100673	3.34330870479	-0.732424665743	3.35312485786	0.183305790124	0.153621923163	-0.0268743994078	-1.12081990988	-0.339375027776	-1.20418034377	0.649572824012	0.637280434284	0.257172284388	0.807210201566	0.178937616212	0.32201382694	0.470120916355	0.0697135158465	0.972544230596	-26.1303715017	-31.2533773575	25.6918112258
2	6.23275284385	-0.166945398473	-3.52295612385	4.90759622857	-2.00914543888	6.15599511257	-0.25547756486	0.436151229276	-0.620090944044	-1.40084566026	-0.0141273276419	-0.639565094129	0.973167903261	-0.0133761368127	0.1773498876	0.900120713389	0.132295044938	0.389227111737	0.548347127515	0.0015481616253	0.920426490666	-29.1461472531	-35.0634299542	24.8751176744
3	1.56855006622	1.96684494016	-0.2316005598	6.32166368699	-2.97581666472	2.37335874295	-0.486733697425	0.302925027144	-0.208891761238	-0.107025357454	0.284814468158	0.315213398539	0.358368409905	-0.278092232973	0.141191022912	0.759721815848	0.0289258191078	0.30961467996	0.616249686269	0.175232007168	0.76939676327	-27.6078692341	-2.72148128982	11.2670180768
4	7.41435224266	2.6571356404	-3.5999808279	5.75616015708	-1.46662383683	7.19329297921	-0.0559774911995	0.0175743141708	0.461026288488	-0.702322005974	0.178048629234	-0.952512412798	0.0311355005715	0.436881239943	-0.133971041949	0.539422090137	0.0403059130825	0.226656338892	0.612409762517	0.11700739871	0.713500362897	-22.340423213	2.27560094469	12.2275283248
5	5.25659848048	3.94255569463	3.8297614665	5.18083260519	0.381289735965	5.11306605382	-0.098694276957	-0.464337379636	0.694775256677	-0.111962870272	-0.235249683762	0.642060987732	-0.463999698727	-0.817252419323	0.233064745044	0.477351748839	0.116997025726	0.149502462246	0.418211693003	0.0321077470084	0.512410974661	-47.0689819064	-15.7434794696	31.9673348242
6	4.31439758854	0.551629918905	0.454017586896	5.84419834502	-0.777035559612	2.87242499788	-0.152383488642	0.305062250416	-0.336717142457	-0.811774326631	0.17614991251	0.643929954185	0.513899019669	0.0273204623476	0.0255886736696	0.537344533404	0.0217312779041	0.0861461497431	0.37510632542	-0.0216894136824	0.444251892509	-51.7194935726	-29.4605477933	30.4330217973
7	3.62080888935	1.18777102108	-0.0550504412621	9.131992552	-0.55178958237	3.41583606227	0.0441421444337	0.22779323543	0.0338591143948	-0.212779254789	-0.128096139455	-1.54836308497	0.131737366165	0.543793461477	0.14311457903	0.435613505494	0.0453934683595	0.181193006325	0.436689904189	0.0303090711635	0.615700232145	-36.7400420646	-21.6379491248	32.498452483
8	5.5823808428	2.66105975688	0.0498948852004	5.95133849374	0.393293811764	2.33971963237	0.223862759868	-0.735807217323	-0.248133005699	0.747771281189	-0.222842351798	0.0391996222903	0.3017684168	-0.0694765213229	-0.0198352052459	0.541569548532	0.0431359103212	0.100194537241	0.471217067354	0.0558582658234	0.387014868525	-46.5129420207	-26.5461290105	39.9600647649
9	1.75893175506	3.54773171018	0.406023796942	7.81483753325	1.38691963767	3.2205420553	-0.0232271608498	-0.0380394831813	-0.310219501232	-0.117498526641	0.0594266731548	-0.482051800969	0.0389285823109	-0.032783961865	-0.0561796684556	0.400779968137	0.113942819336	0.129287136568	0.422380188474	-0.00984059685518	0.517997347144	-40.1250073115	-19.8622136056	34.8334097978
10	2.26931027689	1.56771579917	-1.07551870976	4.40546282671	-2.49729051854	2.88767265113	-0.276170257062	0.0228252445735	0.00980011019841	-0.433923442838	0.280176914024	-0.211775599018	0.297972695224	-0.0510184903916	-0.0281027172462	0.397253242533	0.093352003656	0.0630199401468	0.448448265703	-0.0339191452074	0.339616171869	-41.1345413082	-20.6363601084	30.0950927224
11	6.60676015734	-2.8559228593	-0.828982654831	3.54223242522	6.25317678988	2.07384908182	1.31240057974	0.99887823683	0.843976143601	-1.86525152571	0.638672140064	-0.335928904517	-1.51865394817	0.652848700525	-2.01657060346	1.1471745153	0.0381899347489	0.199170984756	0.867013801213	0.130607927858	0.804509947785	-33.6501206537	3.85552635411	2.8008695717
12	4.71108539053	2.09155953667	0.46828490843	4.07367732848	0.168469593195	4.44286623597	-0.300797138281	0.449522866827	-0.00763934979924	-0.554962273489	0.439417356511	0.190125315966	0.0574559083864	-0.102897350083	-0.113070343335	0.559135695042	0.0278964877395	0.148925254005	0.472751580389	0.112737055728	0.613947317781	-36.9577916912	-3.53558972415	16.4281352634
13	5.87773579567	2.42664226234	-5.16860912685	5.06456913198	-0.179805140213	5.78370308146	-0.336058862342	1.359510184	0.578131142586	-1.43353811857	0.574219964888	1.1227396171	-0.712104361216	-0.724752116795	-0.234482295744	0.932900525977	-0.0737464767449	-0.130492388672	0.939020858932	0.344050499665	0.834307621411	-44.4324939978	-1.04794355822	9.41152888649
14	4.2503034538	-0.494582010521	1.47753157435	4.72846738338	-0.360358696492	3.97536504286	-0.137075329894	0.039994717318	-0.00615647728945	-0.0753529273808	0.0597161849181	-0.581627391263	-0.0484013113674	0.204589794905	0.0924087085967	0.383442864063	-0.0932278891741	0.0366818458125	0.419233095306	-0.0138997083638	0.447126826795	-55.7746276011	16.6083629216	-19.9428047588
15	4.53287110405	-0.777229235547	-1.91155099749	2.68260540907	0.385408517521	3.71104921476	0.135989993186	0.166464602317	-0.0419530680874	-0.241422059848	-0.0407421104392	-0.617951693978	0.384652203817	0.502152238689	0.0140028765631	0.527543462512	-0.00693103607018	0.0416461849064	0.451332244983	-0.0136822776626	0.547000427097	-46.8287031853	9.28262712209	-29.6790807536
16	7.22805667062	2.65325702189	0.616084911528	7.15467247002	-0.597720567334	7.80029801828	-0.129653739291	0.674098842789	1.23058075039	-1.13065158408	0.0820922173265	-0.542743272952	-0.167385470534	0.569604487618	0.044857663987	0.646655086668	0.156079176859	0.163414585484	0.717736902426	0.158093166598	0.955906672027	-34.4566469798	6.79394083478	-40.268553257
17	4.95587134258	2.45413437964	1.66886909307	3.87040372259	-0.329517347238	7.0498001869	-0.229986992583	0.0349843981104	-0.0440130359981	-0.177719120236	-0.180499654636	0.908235716973	0.149197433495	-0.174835999774	0.187776858748	0.544919458053	0.0266962745605	0.204496885149	0.441379643579	0.100481835999	0.611371216314	-48.4468908053	-56.1245321104	45.7997272499
18	1.99454864371	-4.42336899998	-0.185763344697	6.2259717488	-4.37261115466	4.1501210629	-0.666255980258	1.36211852942	-1.36450861027	-2.54751885474	0.308717553209	-1.64572269744	2.23715796098	0.715176800249	0.131647910703	1.68121800042	0.117076533412	0.179514103731	0.86641213856	-0.221372997032	2.02375118	-45.7414736425	-70.5774735704	35.3328901413
19	4.6941141516	-0.296441974473	1.59462731476	2.07687411651	3.35565253206	2.2590618335	0.0957597208933	0.371016230637	-0.320727200132	-0.544712384711	-0.516042453777	0.385684251713	0.571703284993	-0.599290363204	0.552714888556	0.914900755218	-0.0175755637789	0.202826305599	0.566394361971	0.102010294528	0.729769236894	-55.1721265355	-54.8786410733	41.4815277003
20	6.63346816238	-2.31891938717	-0.947665556961	7.14066190594	0.125284694413	8.83572397264	-0.13408160773	0.0531423852421	-0.294920399278	-1.32066801074	-0.121713616294	-0.775048520691	0.977042133311	0.942729164566	0.00762573298512	0.979625617071	-0.00377011516028	0.361869177287	0.51754525609	0.122819034779	0.773836093809	-39.8918214214	-56.6659447056	39.4355598779
21	2.118810925	8.78804190314	4.37288570713	6.17667335873	1.86394742314	2.22544181391	0.515521706686	0.804190594362	-1.75818142463	-0.398612083008	-0.0689882062218	-0.919602237122	0.491378153492	0.393643943569	-0.341902848684	0.774027671865	0.0660594056766	0.229090879868	0.591048297886	-0.041853647989	0.849822939486	-44.4010965187	-45.6825102074	36.2479636111
22	5.05627234113	-0.555877882687	5.68252753845	8.2079839145	3.52811110711	9.66378543573	-0.120134470407	1.49600134344	0.379021391198	-0.0454976461844	0.0995751917975	-0.102413980409	-0.363001058578	0.760461997641	-0.00963417849415	0.475418399526	-0.125850936985	0.131337732092	0.717862474043	0.123993864169	0.501837141419	-87.3439241074	21.0934923253	-8.50226736482
23	8.34140035949	2.42077641756	-2.8232697774	1.99313933245	9.04031804533	2.00518444672	-0.594661078715	0.535713738615	1.41550474002	-0.878165201957	-1.38336728882	3.76408037155	-0.267233713501	-3.48385093508	1.84480367071	1.11592699426	0.111023514164	-0.165094900979	1.58811836375	-0.410776455723	1.62520114759	-102.123818651	17.9061603301	-17.8035295821
24	2.07048478803	-1.08482269875	-4.99779475841	2.33837179693	1.81404466309	7.53957363294	-0.108894317891	0.309759066692	1.43776664153	-0.60591275279	0.265009976453	-0.226971158179	-1.09738230215	0.494975808231	-0.32791580873	0.602545885086	-0.180657162312	0.0158361238143	0.665024751256	0.159002923077	0.86079365222	-86.7927706234	26.7138491323	-14.0680523001
25	5.00091426833	-1.82187434575	-4.69318985676	7.09798335247	-0.365271223575	6.3657652474	-0.601335032929	1.30511958983	-0.854087468022	-0.232522818865	0.394275800444	0.41214850114	1.02209444842	-0.67075829635	0.248408205829	0.471488098438	-0.125582442212	0.00755082105263	0.829924515843	-0.0931139495105	0.701658033734	-88.3862827069	11.0654894999	-13.7708464165
26	2.1621709844	-1.94616956871	-0.138773728648	9.75146293789	-1.51293824041	5.58839280063	-0.504661070841	0.968043594313	-0.566130361522	0.402932655822	1.00450803909	1.06877926871	-0.11807649731	-1.10206382809	-0.288408049564	0.376646288891	-0.11826152686	0.0161982273916	0.782824909175	0.0791853085351	0.626641860297	-78.4352735619	16.3127589048	-18.3365426743
27	1.76556268549	1.21192615188	1.22757672942	4.40194569912	-1.73535739058	3.51013167896	0.103953619405	-0.154646913709	-0.187833016544	0.0768494347703	-0.105765820408	0.00905209683173	0.196930181	-0.132381936289	-0.00392575466226	0.466531350985	-0.014542166846	0.175691158034	0.40310993538	0.00894169365379	0.500147769193	-48.1938488447	-71.6951981997	62.5227256819
28	9.24387559185	-7.24368261312	3.15972495513	8.90832187172	-7.23381300183	8.31621198865	0.176520140947	0.660785937128	0.32615561206	-1.55864101846	-1.02356969803	-1.78599479664	1.29419553167	0.436888210204	0.738812638926	0.760012300673	0.164745251417	0.37819853394	0.587313408189	0.152645575632	1.07483569635	-38.1827260921	-70.9146669564	55.125125375
29	1.81689554747	0.827931163072	-0.134536436488	5.9658287155	-3.51991289207	6.0890946645	0.0276097833775	-0.0768999999607	-0.292091720709	-0.285314451125	-0.229413531014	-0.336763787919	0.453051771767	0.166593540263	0.23339243522	0.474312399332	-0.0377341846974	0.171455117773	0.36609020663	0.00327890475142	0.57997818091	-46.9920897322	-71.8140057539	62.4910690508
30	3.60433219727	1.19282353923	0.713279321327	4.05677531947	0.131087614002	4.78447378857	0.129724715112	-1.16851371285	-0.0852957690534	1.3097998404	0.235491131218	-0.785156407817	0.677639508518	0.777116552716	-0.370456750053	0.899953004107	0.036032426275	-0.282425081062	0.813882077023	0.036386152873	0.68531709935	-44.2043727736	-79.5265928636	96.4454451177
31	3.92334747375	0.121691111767	-1.44894445531	3.91282062523	2.41397191345	6.29568825423	0.0133007130765	-1.49324362573	-0.0775653087105	2.43789062642	0.443862572249	-0.166936714972	1.78695963414	0.333587754	-0.538647231189	1.4762795538	-0.00900575527566	-0.2489847119	0.992527101611	0.0883680971971	0.755157972041	-47.4794329216	-81.1210755186	103.32989827
32	0.759162090129	0.287983570643	-2.33003982119	0.721441671837	0.112823663175	8.46709668462	0.0815881240223	-0.724178123492	0.382082639318	-0.048269705566	-0.104204878103	-0.835361569183	-1.19424144996	1.30104474335	-0.0882769381933	0.766629536273	-0.299784912028	0.110072053129	0.700159516595	-0.0780911779837	0.977590399408	-39.8287516256	-51.2599754471	78.4590966583
33	4.71307424021	-0.698653205302	0.199422853899	4.34356845656	-0.374583983828	6.58602038124	0.477483275543	0.107070653272	1.12585560104	0.182255952957	-0.314109848639	-0.588715251619	-0.942425151256	0.291733895282	-0.0874143980085	0.556882919124	-0.0615122787099	0.127377968582	0.370241799698	0.0290487102955	0.776301629536	-44.112259043	-49.8145390211	67.6127230556
34	1.28273738165	-0.597082020155	0.135113743814	1.73285380209	-1.13787699766	5.51013396277	0.209559168135	-0.25066109825	0.522838722134	0.221326278381	-0.255809434751	-0.29868730749	-0.673007683269	0.197305727806	-0.0304236924886	0.513733618936	-0.129991511548	0.118608204213	0.419450943024	-0.0520569181221	0.746963482152	-43.9950338888	-54.0574470411	74.2796953959
35	0.472496683099	-0.514725202148	-0.375192644498	1.96775895086	-1.45994065327	1.48392478295	-0.137084406568	-0.412070150947	0.0587834242015	0.733978180005	0.292625348262	-0.242499234899	0.436064010257	0.433148937181	-0.140959658395	0.971863878628	-0.111130650444	-0.329330034858	1.07506169152	-0.207435283107	0.934288817612	-35.5728948114	-71.2886450558	101.753973344
36	1.97579717247	-6.76739075227	0.410423186501	4.4288438413	-0.770223208878	0.623305636043	-0.0568744160842	-0.0801680188285	0.975532494122	0.0658933364588	0.314740871904	-0.963448682193	0.903824883192	0.0113959089512	-0.0167061562355	0.949798735293	-0.194957229396	-0.185570581581	0.93221169626	-0.193931228797	1.09345863665	-32.4098446674	-68.0397384101	91.3220201023
37	2.63633692296	1.3862027062	-0.109156915243	1.8740106557	0.274360875194	8.59370676511	0.297789274692	-0.273662376375	-0.253071088985	0.19732068378	0.667570943629	-0.499764233959	1.1942705931	0.300080125944	-1.12901690312	0.876293050446	-0.202740339406	-0.204737598051	0.666081327921	-0.157493744196	0.952879998287	-41.6814343893	-69.4257949289	95.3467336712
38	8.97875081221	-7.98502375591	6.47758658615	7.24550910107	-6.98679785505	6.34757991531	-0.879202519398	-0.294662259849	0.793167177515	0.641222622244	0.682589839668	-2.16043379931	-0.475739936423	0.881653135998	0.156939041655	0.825894765112	-0.013967081407	-0.118916277463	0.95441938968	-0.371607420219	1.10028342264	-28.3521428021	-66.2518828365	98.3532609372
39	8.31139993024	-1.38555181908	-1.40209951068	3.92285649496	0.724928030649	6.55307157456	-0.252374988655	0.0867190339817	-0.016980264118	0.117145237336	-0.0597615625925	0.503497633712	0.252347945115	-0.282776529883	0.254318140432	0.321104667969	-0.00208841650407	0.0333078975089	0.292596100074	0.00532598572084	0.443633606626	-103.119852742	19.6848221556	7.45313044245
40	2.46536161701	2.7367196448	-8.34382208586	4.87271916056	0.0144406467929	8.20870637029	-0.108346762426	1.31674574339	2.08522061862	0.205031458951	0.843617151065	0.70745979042	-0.144226870611	-0.849679471089	-0.839492801561	0.337108001265	0.104033283234	-0.0708951414733	0.655110997782	0.250741781226	0.661767918194	-98.4417867176	25.4672552896	10.9286140782
41	3.2699206242	1.14361928809	0.290417097033	3.36551820336	0.155447478058	8.45301497249	0.0445145132188	-0.69601507105	-0.629698929639	1.03837748012	0.109047161327	-0.736436081228	0.535512303014	0.253185757854	-0.198160250522	0.715782143007	0.150510753278	-0.0917085242995	0.554756432057	0.149821440031	0.572152244807	-110.372744576	23.9634482484	44.8559446932
42	3.98124055267	1.89602286835	1.35526414146	4.99400767794	0.525910908565	9.06359609075	0.0572866683964	-0.320508102957	-0.665862070194	0.510711222639	-0.053294719415	-0.429103235909	-0.0506083963698	0.379209501015	-0.15220274371	0.506256273602	0.151143098074	-0.107076060399	0.554666347772	0.138114731621	0.670795448032	-109.253935635	27.0885884237	39.734533855
43	1.70714782417	0.778998603288	-0.578594425079	1.9512902042	-0.133151065915	6.76557563931	0.0605827517793	-0.654410930913	-0.222889327185	0.856029888707	-0.263901706339	-0.39096955423	-0.422267235233	0.122724146475	0.219146469525	0.913561128033	0.127564315317	-0.0963953695487	0.685347753229	0.175182471816	0.648592778025	-111.741746556	28.6886921371	51.5556938284
44	5.56882205952	-0.568690315046	0.649613766963	2.78699990924	0.777815575264	7.37827350795	-0.360361244232	-0.781246887121	-0.32212540714	0.269849290981	0.123318028868	-0.578001573273	0.295339051868	0.747267889104	0.204513548443	0.364953965826	0.0984483968022	0.0537843568677	0.575391612065	0.13396752368	0.624506408113	-82.2643297543	19.2755374545	16.057139932
45	2.82820775098	2.26477297391	-1.47512363931	3.46247197645	0.560669975708	4.06610080727	0.0883930288401	-0.639564527659	-1.88302403929	0.920813927198	-0.316912522977	-1.27142237977	0.858425763027	1.11711405626	0.273219862962	1.02441289209	0.290748191143	-0.319915803627	1.00023331124	0.19976430409	1.31400952235	-99.024827035	14.938984432	47.2045574818
46	4.17207003657	-1.02327735628	-1.10430876973	5.96779011242	1.08176169493	3.61479022935	-0.0271216333661	0.192961941481	-0.339727949769	-0.117514268562	0.136635687918	0.177525064318	1.00473781437	-0.264127215274	-0.0804942885984	0.622682023976	-0.153543325237	-0.0504952793096	0.417446754125	-0.0257013586394	0.451472926204	-63.2857598978	-4.07978568704	-25.8068394722
47	3.80085047167	-0.433502076637	-1.68751010475	2.6608679278	-0.0495819213978	2.84815060113	-0.085197018768	0.560392541364	-0.228338220677	-0.610817023375	-0.00223061811731	-0.109192670517	0.595259913397	-0.0712235243214	0.142735886784	0.800338082314	-0.0585034878909	0.0335051774823	0.419780244588	-0.0377585497767	0.551874773206	-56.1305228677	-2.83711562597	-31.4076841813
48	3.90448569596	3.89553530257	-0.251324455337	4.66163975329	2.19690000706	5.38200005732	0.299815508853	-0.603278627941	-1.10416765349	-0.369893511951	-0.488202324451	-1.77565880576	1.00290295862	0.429820595658	0.147852098899	0.983150418814	0.200559540906	0.184279739056	0.630078839204	0.234646709066	1.12666271862	-34.6165038914	-9.84375469292	-36.1203734224
49	3.04130951593	-0.591324464727	0.451363680545	0.239551282758	0.166788210102	1.19281356433	0.212521002189	0.302735914027	-2.83236298991	0.0532076515283	0.230986900127	-3.02805804934	0.503050968645	0.691360062566	-0.325414298877	0.854061216975	0.117334094983	0.254647590153	1.0125696308	-0.0876894694954	2.30420581263	-23.4857830265	-10.7405814324	-38.6249617707

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 48 )	L	A	2 - 48	1 - 47
2	2	chain 'L' and (resid 49 through 103 )	L	A	49 - 103	48 - 99
3	3	chain 'L' and (resid 104 through 130 )	L	A	104 - 130	100 - 126
4	4	chain 'L' and (resid 131 through 214 )	L	A	131 - 214	127 - 210
5	5	chain 'H' and (resid 1 through 17 )	H	C	1 - 17	1 - 17
6	6	chain 'H' and (resid 18 through 33 )	H	C	18 - 33	18 - 33
7	7	chain 'H' and (resid 34 through 45 )	H	C	34 - 45	34 - 45
8	8	chain 'H' and (resid 46 through 83 )	H	C	46 - 83	46 - 83
9	9	chain 'H' and (resid 84 through 100 )	H	C	84 - 100	84 - 100
10	10	chain 'H' and (resid 101 through 128 )	H	C	101 - 128	101 - 128
11	11	chain 'H' and (resid 129 through 143 )	H	C	129 - 143	129 - 141
12	12	chain 'H' and (resid 144 through 192 )	H	C	144 - 192	142 - 190
13	13	chain 'H' and (resid 193 through 221 )	H	C	193 - 221	191 - 219
14	14	chain 'B' and (resid 1 through 100 )	B	D	1 - 100	1 - 100
15	15	chain 'B' and (resid 101 through 143 )	B	D	101 - 143	101 - 137
16	16	chain 'B' and (resid 144 through 222 )	B	D	144 - 222	138 - 214
17	17	chain 'G' and (resid 12 through 34 )	G	E	12 - 34	1 - 23
18	18	chain 'G' and (resid 35 through 50 )	G	E	35 - 50	24 - 28
19	19	chain 'G' and (resid 51 through 71 )	G	E	51 - 71	29 - 49
20	20	chain 'G' and (resid 72 through 107 )	G	E	72 - 107	50 - 85
21	21	chain 'G' and (resid 108 through 118 )	G	E	108 - 118	86 - 96
22	22	chain 'I' and (resid 12 through 33 )	I	F	12 - 33	1 - 22
23	23	chain 'I' and (resid 34 through 50 )	I	F	34 - 50	23 - 27
24	24	chain 'I' and (resid 51 through 71 )	I	F	51 - 71	28 - 48
25	25	chain 'I' and (resid 72 through 106 )	I	F	72 - 106	49 - 83
26	26	chain 'I' and (resid 107 through 118 )	I	F	107 - 118	84 - 95
27	27	chain 'C' and (resid 2 through 48 )	C	G	2 - 48	1 - 47
28	28	chain 'C' and (resid 49 through 61 )	C	G	49 - 61	48 - 60
29	29	chain 'C' and (resid 62 through 106 )	C	G	62 - 106	61 - 105
30	30	chain 'C' and (resid 107 through 172 )	C	G	107 - 172	106 - 171
31	31	chain 'C' and (resid 173 through 207 )	C	G	173 - 207	172 - 206
32	32	chain 'D' and (resid 1 through 17 )	D	H	1 - 17	1 - 17
33	33	chain 'D' and (resid 18 through 76 )	D	H	18 - 76	18 - 76
34	34	chain 'D' and (resid 77 through 127 )	D	H	77 - 127	77 - 127
35	35	chain 'D' and (resid 128 through 153 )	D	H	128 - 153	128 - 146
36	36	chain 'D' and (resid 154 through 173 )	D	H	154 - 173	147 - 164
37	37	chain 'D' and (resid 174 through 192 )	D	H	174 - 192	165 - 183
38	38	chain 'D' and (resid 193 through 220 )	D	H	193 - 220	184 - 206
39	39	chain 'E' and (resid 2 through 92 )	E	I	2 - 92	1 - 91
40	40	chain 'E' and (resid 93 through 106 )	E	I	93 - 106	92 - 105
41	41	chain 'E' and (resid 107 through 151 )	E	I	107 - 151	106 - 150
42	42	chain 'E' and (resid 152 through 172 )	E	I	152 - 172	151 - 171
43	43	chain 'E' and (resid 173 through 213 )	E	I	173 - 213	172 - 212
44	44	chain 'F' and (resid 1 through 119 )	F	J	1 - 119	1 - 119
45	45	chain 'F' and (resid 120 through 222 )	F	J	120 - 222	120 - 217
46	46	chain 'A' and (resid 2 through 48 )	A	K	2 - 48	1 - 47
47	47	chain 'A' and (resid 49 through 130 )	A	K	49 - 130	48 - 126
48	48	chain 'A' and (resid 131 through 176 )	A	K	131 - 176	127 - 172
49	49	chain 'A' and (resid 177 through 214 )	A	K	177 - 214	173 - 210

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