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- PDB-7zls: co-crystal structure of SOCS2:ElonginB:ElonginC in complex with c... -

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Open data

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Basic information

Entry

Database: PDB / ID: 7zls

Title

co-crystal structure of SOCS2:ElonginB:ElonginC in complex with compound 13

Components

Elongin-B
Elongin-C
Suppressor of cytokine signaling 2

Keywords

LIGASE / E3 ligase / suppressor of cytokine signaling

Function / homology

Function and homology information

negative regulation of growth hormone receptor signaling pathway / JAK pathway signal transduction adaptor activity / phosphorylation-dependent protein binding / cytokine receptor binding / negative regulation of receptor signaling pathway via JAK-STAT / target-directed miRNA degradation / elongin complex / growth hormone receptor binding / VCB complex / Cul5-RING ubiquitin ligase complex ...negative regulation of growth hormone receptor signaling pathway / JAK pathway signal transduction adaptor activity / phosphorylation-dependent protein binding / cytokine receptor binding / negative regulation of receptor signaling pathway via JAK-STAT / target-directed miRNA degradation / elongin complex / growth hormone receptor binding / VCB complex / Cul5-RING ubiquitin ligase complex / growth hormone receptor signaling pathway / negative regulation of multicellular organism growth / Cul2-RING ubiquitin ligase complex / Pausing and recovery of Tat-mediated HIV elongation / Tat-mediated HIV elongation arrest and recovery / HIV elongation arrest and recovery / Pausing and recovery of HIV elongation / mammary gland alveolus development / regulation of signal transduction / cell surface receptor signaling pathway via JAK-STAT / negative regulation of signal transduction / Tat-mediated elongation of the HIV-1 transcript / Growth hormone receptor signaling / Formation of HIV-1 elongation complex containing HIV-1 Tat / ubiquitin-like ligase-substrate adaptor activity / Formation of HIV elongation complex in the absence of HIV Tat / cellular response to hormone stimulus / RNA Polymerase II Transcription Elongation / Formation of RNA Pol II elongation complex / insulin-like growth factor receptor binding / lactation / RNA Polymerase II Pre-transcription Events / Negative regulation of FLT3 / positive regulation of neuron differentiation / Interleukin-7 signaling / transcription corepressor binding / TP53 Regulates Transcription of DNA Repair Genes / transcription initiation at RNA polymerase II promoter / transcription elongation by RNA polymerase II / regulation of cell growth / Vif-mediated degradation of APOBEC3G / Inactivation of CSF3 (G-CSF) signaling / Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha / Evasion by RSV of host interferon responses / Regulation of expression of SLITs and ROBOs / cytokine-mediated signaling pathway / Antigen processing: Ubiquitination & Proteasome degradation / positive regulation of proteasomal ubiquitin-dependent protein catabolic process / response to estradiol / Neddylation / protein-containing complex assembly / ubiquitin-dependent protein catabolic process / protein-macromolecule adaptor activity / proteasome-mediated ubiquitin-dependent protein catabolic process / intracellular signal transduction / protein ubiquitination / ubiquitin protein ligase binding / regulation of transcription by RNA polymerase II / negative regulation of apoptotic process / nucleoplasm / cytoplasm / cytosol
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.92 Å

Authors

Ramachandran, S. / Ciulli, A. / Makukhin, N.

Funding support

European Union,

Switzerland, 2items

Citation

Journal: Nat Commun / Year: 2023
Title: Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2.
Authors: Ramachandran, S. / Makukhin, N. / Haubrich, K. / Nagala, M. / Forrester, B. / Lynch, D.M. / Casement, R. / Testa, A. / Bruno, E. / Gitto, R. / Ciulli, A.

History

Deposition	Apr 15, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 26, 2023	Provider: repository / Type: Initial release
Revision 1.1	Oct 11, 2023	Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / citation / Item: _citation.pdbx_database_id_DOI / _citation.year
Revision 1.2	Oct 25, 2023	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.3	May 1, 2024	Group: Refinement description / Category: pdbx_initial_refinement_model
Revision 1.4	Oct 1, 2025	Group: Advisory / Derived calculations / Structure summary Category: pdbx_entry_details / pdbx_validate_close_contact / struct_conn Item: _pdbx_entry_details.has_protein_modification

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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	7zls.cif.gz	686.4 KB	Display	PDBx/mmCIF format
PDB format	pdb7zls.ent.gz	470.7 KB	Display	PDB format
PDBx/mmJSON format	7zls.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7zls_validation.pdf.gz	1.6 MB	Display	wwPDB validaton report
Full document	7zls_full_validation.pdf.gz	1.6 MB	Display
Data in XML	7zls_validation.xml.gz	63 KB	Display
Data in CIF	7zls_validation.cif.gz	84.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/zl/7zls ftp://data.pdbj.org/pub/pdb/validation_reports/zl/7zls	HTTPS FTP

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Related structure data

Related structure data	7zlmC 7zlnC 7zloC 7zlpC 7zlrC 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	#240 - Dec 2019 Hypoxia-Inducible Factors similarity (20) #60 - Dec 2004 Ubiquitin similarity (6) #110 - Feb 2009 Auxin and TIR1 Ubiquitin Ligase similarity (5) #218 - Feb 2018 EPSP Synthase and Weedkillers similarity (5) #52 - Apr 2004 Growth Hormone similarity (1) #67 - Jul 2005 TATA-Binding Protein similarity (1) #122 - Feb 2010 Enhanceosome similarity (2) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #234 - Jun 2019 MDM2 and Cancer similarity (2) #213 - Sep 2017 Sirtuins similarity (1) #126 - Jun 2010 Epidermal Growth Factor similarity (1) #221 - May 2018 Human Papillomavirus and Vaccines similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#240 - Dec 2019
Hypoxia-Inducible Factors
similarity (20)
#60 - Dec 2004
Ubiquitin
similarity (6)
#110 - Feb 2009
Auxin and TIR1 Ubiquitin Ligase
similarity (5)
#218 - Feb 2018
EPSP Synthase and Weedkillers
similarity (5)
#52 - Apr 2004
Growth Hormone
similarity (1)
#67 - Jul 2005
TATA-Binding Protein
similarity (1)
#122 - Feb 2010
Enhanceosome
similarity (2)
#31 - Jul 2002
p53 Tumor Suppressor
similarity (1)
#234 - Jun 2019
MDM2 and Cancer
similarity (2)
#213 - Sep 2017
Sirtuins
similarity (1)
#126 - Jun 2010
Epidermal Growth Factor
similarity (1)
#221 - May 2018
Human Papillomavirus and Vaccines
similarity (1)

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Assembly

Deposited unit

A: Suppressor of cytokine signaling 2

B: Elongin-B

C: Elongin-C

D: Suppressor of cytokine signaling 2

E: Elongin-B

F: Elongin-C

J: Suppressor of cytokine signaling 2

K: Elongin-B

L: Elongin-C

G: Suppressor of cytokine signaling 2

H: Elongin-B

I: Elongin-C

hetero molecules

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

A: Suppressor of cytokine signaling 2

B: Elongin-B

C: Elongin-C

hetero molecules

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

D: Suppressor of cytokine signaling 2

E: Elongin-B

F: Elongin-C

hetero molecules

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

J: Suppressor of cytokine signaling 2

K: Elongin-B

L: Elongin-C

hetero molecules

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

G: Suppressor of cytokine signaling 2

H: Elongin-B

I: Elongin-C

hetero molecules

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

Unit cell

Length a, b, c (Å)	59.549, 172.641, 185.475
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

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Components

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Protein , 3 types, 12 molecules ADJGBEKHCFLI

#1: Protein	Suppressor of cytokine signaling 2 / SOCS-2 / Cytokine-inducible SH2 protein 2 / CIS-2 / STAT-induced STAT inhibitor 2 / SSI-2 Mass: 19273.268 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: SOCS2, CIS2, SSI2, STATI2 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: O14508
#2: Protein	Elongin-B / EloB / Elongin 18 kDa subunit / RNA polymerase II transcription factor SIII subunit B / SIII p18 / ...EloB / Elongin 18 kDa subunit / RNA polymerase II transcription factor SIII subunit B / SIII p18 / Transcription elongation factor B polypeptide 2 Mass: 13147.781 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: ELOB, TCEB2 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q15370
#3: Protein	Elongin-C / EloC / Elongin 15 kDa subunit / RNA polymerase II transcription factor SIII subunit C / SIII p15 / ...EloC / Elongin 15 kDa subunit / RNA polymerase II transcription factor SIII subunit C / SIII p15 / Transcription elongation factor B polypeptide 1 Mass: 10974.616 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: ELOC, TCEB1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q15369

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Non-polymers , 3 types, 548 molecules

#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: C₂H₆O₂
#5: Chemical	ChemComp-JH9 / [4-[(2~{S})-3-[(4-fluoranyl-3-prop-2-enyl-phenyl)methylamino]-2-[2-(4-fluorophenyl)ethanoylamino]-3-oxidanylidene-propyl]phenyl] dihydrogen phosphate Mass: 544.484 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₇H₂₇F₂N₂O₆P / Feature type: SUBJECT OF INVESTIGATION
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 543 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y
Has protein modification	N

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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: 3.03 Å³/Da / Density % sol: 59.36 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 0.2 M Potassium sodium tartrate tetrahydrate, 0.1 M Bis-Tris propane 6.5, 20 % w/v PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9201 Å
Detector	Type: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Feb 24, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9201 Å / Relative weight: 1
Reflection	Resolution: 1.92→63.18 Å / Num. obs: 146767 / % possible obs: 100 % / Redundancy: 13.2 % / B_iso Wilson estimate: 42.8 Å² / CC_1/2: 0.99 / R_merge(I) obs: 0.097 / Net I/σ(I): 13.8
Reflection shell	Resolution: 1.92→1.95 Å / Num. unique obs: 7206 / CC_1/2: 0.407

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Processing

Software

Name	Version	Classification
Coot		model building
PHENIX	1.19.2_4158	refinement
xia2		data reduction
xia2		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: SBC

Resolution: 1.92→63.18 Å / SU ML: 0.3119 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 24.6442
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2376	7211	5 %
R_work	0.2023	137152	-
obs	0.204	144363	98.44 %

Solvent computation

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

Displacement parameters

B_iso mean: 53.1 Å²

Refinement step

Cycle: LAST / Resolution: 1.92→63.18 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10626	0	152	543	11321

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0079	11060
X-RAY DIFFRACTION	f_angle_d	0.9319	15023
X-RAY DIFFRACTION	f_chiral_restr	0.0547	1721
X-RAY DIFFRACTION	f_plane_restr	0.0074	1905
X-RAY DIFFRACTION	f_dihedral_angle_d	8.5092	1528

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 (%)
1.92-1.94	0.5316	139	0.5259	2493	X-RAY DIFFRACTION	54.69
1.94-1.96	0.4319	239	0.396	4562	X-RAY DIFFRACTION	99.98
1.96-1.99	0.3987	231	0.3789	4646	X-RAY DIFFRACTION	99.98
1.99-2.01	0.361	221	0.3414	4574	X-RAY DIFFRACTION	99.98
2.01-2.04	0.341	259	0.3124	4566	X-RAY DIFFRACTION	100
2.04-2.07	0.3349	242	0.3114	4597	X-RAY DIFFRACTION	99.79
2.07-2.1	0.305	227	0.2921	4614	X-RAY DIFFRACTION	99.96
2.1-2.13	0.2882	246	0.2477	4602	X-RAY DIFFRACTION	100
2.13-2.16	0.2901	230	0.2351	4594	X-RAY DIFFRACTION	99.98
2.16-2.2	0.2513	247	0.2281	4609	X-RAY DIFFRACTION	100
2.2-2.24	0.2778	254	0.2332	4576	X-RAY DIFFRACTION	100
2.24-2.28	0.3035	241	0.2651	4611	X-RAY DIFFRACTION	99.69
2.28-2.32	0.281	253	0.2313	4581	X-RAY DIFFRACTION	100
2.32-2.37	0.2837	248	0.2416	4644	X-RAY DIFFRACTION	100
2.37-2.42	0.2758	211	0.2454	4588	X-RAY DIFFRACTION	100
2.42-2.48	0.2975	268	0.2445	4652	X-RAY DIFFRACTION	100
2.48-2.54	0.2592	239	0.2342	4605	X-RAY DIFFRACTION	100
2.54-2.61	0.2664	272	0.2185	4605	X-RAY DIFFRACTION	99.98
2.61-2.68	0.2638	257	0.2157	4599	X-RAY DIFFRACTION	100
2.68-2.77	0.2573	289	0.2101	4587	X-RAY DIFFRACTION	99.98
2.77-2.87	0.2583	238	0.2064	4645	X-RAY DIFFRACTION	100
2.87-2.98	0.2708	257	0.2163	4674	X-RAY DIFFRACTION	99.98
2.98-3.12	0.2626	222	0.2204	4631	X-RAY DIFFRACTION	100
3.12-3.28	0.2501	231	0.2163	4688	X-RAY DIFFRACTION	100
3.28-3.49	0.2211	241	0.1884	4686	X-RAY DIFFRACTION	100
3.49-3.76	0.2182	221	0.1893	4722	X-RAY DIFFRACTION	100
3.76-4.14	0.2009	237	0.1637	4722	X-RAY DIFFRACTION	100
4.14-4.73	0.1698	244	0.1375	4734	X-RAY DIFFRACTION	100
4.73-5.96	0.1906	256	0.178	4806	X-RAY DIFFRACTION	100
5.96-63.18	0.2249	251	0.1894	4939	X-RAY DIFFRACTION	98.73

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	9.06039714497	0.216074311026	-1.15899001939	5.72493502825	-0.520876968495	5.42046581598	0.0132269877583	-0.446725645089	0.396750058554	0.0982677065964	-0.120700416878	-0.757402737831	-0.00739158997445	0.777326484891	0.0281173891467	0.480277457484	0.108038111974	-0.0152519231201	0.571368969525	-0.051089049997	0.382539281966	47.1724233226	-30.2065152715	32.4616007316
2	4.07129398921	-0.542280772946	-2.91966704472	4.91241097902	-0.50073744756	5.24901109632	0.874334316608	0.282097142182	0.652439843835	0.72124983769	0.391856066337	0.900659125291	-0.473356314432	-0.73170149786	-0.83787870057	0.753325210156	0.20055114829	0.289560064669	0.807697963072	0.246249240439	0.722762458797	20.5783478159	-26.5882886543	50.1216731083
3	7.08946947645	1.39718150979	0.0745026385921	6.10225237344	3.33527338735	6.69053432633	0.725735571394	0.00840893430654	-0.00520494713261	0.652448575684	1.0566583291	1.4558878185	-0.4584783832	-2.22209987407	-1.43445645412	1.01968994538	-0.000124268244676	0.438970017351	0.889002662886	0.203604096308	0.961928152687	13.7547662027	-29.9089509432	55.955560379
4	0.510831446384	0.477333795218	0.570097078975	0.454520589549	0.545666312957	0.642306375871	0.256113911892	-0.726423864286	0.126758328221	0.49360352507	-0.471943936869	0.389615776402	0.195690430645	-0.428120484717	-0.137235121326	1.12969136911	0.292164819794	1.0878945049	1.10614534564	0.601366123504	1.33944457425	16.2328543776	-26.0650059666	62.4601183484
5	1.37074810277	2.00635906507	2.21144608029	3.73976098729	3.75541559291	3.97333954609	0.426388412298	-1.25130265082	0.269985142786	-1.07848638085	-0.565673369269	-0.541441929695	-0.971718310071	-1.36476301162	0.184359212779	1.2081174429	0.37570228587	0.540183765439	1.44079561532	0.41916362339	1.34969329792	13.2465621018	-17.2061391541	52.3699824347
6	3.12242765554	1.38496176295	2.16924408568	1.51479904223	-0.642914229894	4.38534843617	-0.134397323269	0.407996532047	1.06593088501	0.536717731966	-0.0445466705871	1.76204057243	-0.907862816162	-0.530523979119	0.0383291347127	0.875109017109	0.250322030984	0.387732651412	0.814884196814	0.284490501545	1.13634352592	21.0977445118	-21.7083779513	44.8208843158
7	0.717053165015	-0.617495769876	0.695762114125	0.523580490678	-0.595890664465	0.679511488069	0.82436732117	-0.682952238365	-0.230772468775	-1.28629014752	0.989763167336	-0.20707911305	-0.836046314955	0.293904541239	-1.03808431288	1.01304608427	-0.0347967153416	0.738949719851	0.990355261686	-0.166081889313	0.91011447155	24.2165891781	-19.7628100082	65.2844194649
8	6.76436571492	-0.906089178644	-5.44971499176	1.55483907603	0.748379718461	4.34498114503	0.837943661414	-1.49550400414	1.18058563932	0.819287428171	0.285809390072	-0.256175782702	-0.953108320616	1.52223717156	-0.984087343476	0.972141907339	-0.274104833198	0.31038327305	1.37785563704	-0.442316651842	0.909080705129	45.7399921272	-20.3678751856	45.3115815985
9	1.65200005703	-2.0153392016	-1.592322222	4.67745959392	-0.887830966622	5.35065764467	-0.34266158285	-1.22979907783	-0.0961141043222	1.21786345743	0.260578638468	-0.199357418764	0.532927863443	1.09101071998	0.106702754411	0.849188570335	0.312355621499	0.0492752626483	1.00360814453	0.0701660933601	0.402122676031	31.8835902129	-34.0095140601	54.9045275168
10	8.02025021314	-0.135088101381	-3.96242865824	0.533778197301	0.45262660424	2.41928099734	-0.386227806619	-0.719372506439	-1.33929310713	1.15691251073	0.163271495939	0.31030929706	0.764211409713	0.554037493842	-0.0964955211846	0.934779043935	0.195635904617	0.12689851991	0.687526221276	0.164425481093	0.588778462001	30.9336861186	-39.4959275146	49.2341105986
11	2.37828155566	1.01876608064	-3.94847909661	5.09811523576	-1.14614188167	7.10374827199	-0.0720509375459	-0.0296521091404	0.137194772506	0.436731464093	0.606250347295	0.137852893672	0.148708720668	0.383913778053	-0.40897478819	0.549754536435	0.165285593819	0.0618463276618	0.715675623203	0.0414592104906	0.429163235685	32.780541736	-31.6639443899	43.7941295997
12	3.33654552915	-1.41698880571	4.97648664522	2.28871062108	-0.910712140497	8.22175767861	-0.081043587459	0.705397203938	0.845372902516	-0.562810155327	0.276572413102	1.33562667243	-0.0320708436768	-1.03300048759	0.131133634671	0.673846851129	0.160595561025	-0.0369478354964	0.941837591325	0.0628026003668	0.925845794991	28.132154315	-27.7481398777	31.9667045075
13	7.34707672974	2.45451185148	-1.15779891887	6.53636497496	-3.06327124094	6.02294687937	-0.247808967789	-1.48046775935	-0.0617294522808	0.202891170505	-0.121569362236	-0.14700702177	0.311227813826	0.910020004304	0.341809716501	0.609013418137	0.201990357854	0.0560564460707	0.915431737063	-0.0093162148109	0.410456168371	42.0514397818	-31.8918609096	41.9785942172
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29	8.12911184486	1.22204433481	3.66482445396	7.09336767589	0.444735318802	2.95061034168	-0.525714890762	-0.461212309591	1.26629501523	0.304458933986	0.0569437569865	-0.201914670113	-0.452275612587	-0.0625376065865	0.390159288884	0.428448498071	0.0264524204623	-0.114594167827	0.259268852762	-0.0432417536203	0.700314959961	47.2224036871	96.5567144291	-18.5962961612
30	5.27811269129	-3.85001334614	2.04236687956	5.68195095195	-1.91870817402	6.77680729285	-0.611455325016	-0.603278396488	0.796192410537	0.550085890235	0.194994617671	0.0158469816174	-0.786773926657	-0.265525804902	0.480455228023	0.410611164707	-0.00473392800134	-0.0373122749286	0.377864934517	-0.131834968391	0.483421006569	45.8112633074	90.6820028502	-12.3253167631
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50	8.93455679807	2.67463426491	-5.21071791144	2.79652831275	-4.53293857251	8.22925969536	-0.483712411701	0.556668475219	-0.97059329467	-0.464205446151	0.313147051192	-0.143806603003	0.763586497357	-0.393657381666	0.167293215674	0.423526457473	-0.00824430924428	-0.0178519370291	0.426060084189	-0.0904629419858	0.356664695777	26.2761693119	-32.6886056459	-47.3555361716
51	4.87195312028	-0.999743262255	3.02144714119	4.28323910187	-0.19264623711	7.08027088753	-0.174098084288	0.0680177690151	-0.213873165973	-0.0293461515173	0.139979848216	-0.0404829668991	0.306899395208	-0.126760904457	0.0267927004794	0.260007839896	-0.00810325821197	0.0754120724227	0.383203572787	0.0320163223269	0.232611646123	23.123451554	-26.7483716233	-44.6030061859
52	4.00522410178	-2.2313615228	5.56104162733	6.88315495961	-3.79988725527	7.85218278941	0.411864024413	0.00115098511864	0.27880174155	0.18478619787	-0.400266920706	-0.374610386814	0.414684635545	0.433047630587	0.0759581497904	0.385012582837	0.0231295860963	0.00743578271731	0.449281198522	0.0505971031353	0.378992884022	29.1814733225	-25.4157893882	-29.8305777505
53	4.83918698752	-2.10417152501	-1.3377797811	8.69700701728	5.28190845032	7.12148731899	0.33423923604	0.642326091255	0.0422883350881	-0.114098158917	-0.634601004681	0.312996853394	0.120554021797	-0.907793534094	0.273499014748	0.27437912821	-0.0154941235655	0.00710723714533	0.504648726832	0.0309431748754	0.247998691171	14.3424015283	-25.4919469912	-39.8689131749
54	5.20745876259	0.755618008138	-1.0938982972	2.92717124777	-0.683774561785	4.00603611986	0.120252093196	0.0349316287374	0.0763257749096	-0.215434759958	0.0304537534511	-0.151239667992	-0.379374272621	-0.0745769329549	-0.156120028085	0.448714994546	-0.0153010004719	0.0314180750195	0.226431327603	-0.0017297614575	0.337317668418	32.7220717144	33.7742966273	-7.72035295924
55	3.90043335798	-0.186975685493	1.59010035639	6.72309819917	0.504414211603	3.90395548591	-0.0748936215037	-0.158809600916	-0.335618490669	0.282468224582	0.0841609460654	1.11250821018	-0.377604758744	-0.6116810423	-0.0498645377945	0.414945714963	0.0277526374325	0.0845189385973	0.337371319722	-0.0730934209876	0.537742330429	26.0413789747	17.9869598359	-13.4246553218
56	7.40242171161	0.441684788723	0.415340597871	4.5104762742	0.200782592612	8.46104174123	-0.018384474029	0.277318969459	0.779016585692	0.123446174852	0.0206204254202	-0.461989736722	-0.386377430135	0.781807090334	-0.0914608451405	0.258712626866	0.00708503218562	0.0308766353395	0.336191621023	-0.0459048772182	0.535704223388	48.0434226644	0.400065785211	-21.6190257749
57	5.5512673396	-1.86838380469	-0.848519947271	1.38792593426	0.0619293604818	3.72478373694	0.393290746976	0.2165837385	-0.0358608737528	0.366463463509	-0.0588766757697	-0.958541824369	0.031598944614	0.434939394893	-0.136250123153	0.203800769343	-0.0137696355836	0.0419117665958	0.313967764161	-0.0764058852624	0.593505363161	49.6436782294	-1.70597805789	-20.6448950127
58	2.60540829755	-1.91371141604	-0.614826176557	7.39949525949	1.77253997574	6.85216633786	-0.208564915867	-0.238058625829	0.0373761809152	0.646907685289	0.289271120526	-0.948728287257	0.0537642736553	0.519343331564	-0.0221698659104	0.273549560541	0.0441574660862	-0.0378743034846	0.435276685342	-0.0393552452579	0.498985795317	55.2764498384	-10.1797088351	-22.5041611447
59	9.11413763478	-0.0156715088794	1.32107753455	2.14513352509	1.99740700608	9.55031113566	0.230965371381	1.51117627957	1.49546265056	-1.17671935978	0.0148851793694	-0.816528600426	-0.522796319566	0.386191807235	-0.0747931337954	0.466824993623	-0.000604947905168	0.102481800957	0.575788270538	0.0793926965995	0.841597411692	55.9097063553	-1.47553127799	-31.4189696124
60	4.80767131249	-2.48198346313	-3.67987512371	1.37069609564	1.47882191667	4.34775488406	0.623295361511	-0.0679608122019	1.16106196218	-0.399119241976	-0.210394967471	-1.39592423522	-1.1444909166	0.44075406886	-0.451965941853	0.538552992864	-0.0444242012576	0.123436979224	0.448731168444	0.073811483258	0.788791274027	50.3427020277	8.19337936713	-24.4749396158
61	4.96117908708	-4.84203148491	-0.94302008922	4.70863374297	0.861525461312	0.937121854549	0.417690027506	0.647925736257	-0.365158552726	-0.764145298875	-0.729461440635	0.42953801008	-0.0645518205587	-0.0280407052473	0.268121942899	0.409419360243	0.0458818580553	0.0608793093712	0.483109388543	-0.0460985199347	0.510604928809	50.4247276312	-12.9833023885	-28.8390588708
62	4.5273088328	-3.98697443877	-5.41742138348	3.5609913552	4.8008504019	6.49419769385	-0.14734330245	1.31314936509	-1.74087649343	0.241545403215	-0.567290322272	1.16284625166	0.17989161649	-0.41228713018	0.742589778289	0.339034029686	0.0173212342024	-0.0344243161969	0.460082508095	-0.104640634029	0.610621220058	41.6495588612	-9.27298436199	-30.0593999813
63	5.88283785261	-2.81005944308	0.486738807192	1.97795377299	-1.08863363783	1.20401187113	-0.0558181292622	0.330353406242	-0.799470564706	-0.891304251645	-0.990681965838	1.72033253616	-0.329635400521	-0.945351858945	0.0492729833175	0.436537247411	0.175769805116	-0.407204385937	0.730270554315	-0.260944624647	1.02378399063	20.5268759171	7.78680287878	-25.8228855016
64	5.44843561503	-0.875570153042	-1.1866122855	7.54743907123	2.85741875327	7.26939158654	-0.46220776539	-0.0521868366826	-0.525285377063	0.777896699017	0.322881158129	0.180378287343	0.443536298702	0.331249218345	0.101423351553	0.393090962744	0.0463877484519	0.04497187716	0.241605958391	-0.00303548123024	0.423357501139	40.4241562745	-4.86395026294	-12.5922289096
65	7.77951142365	-1.91214572481	-0.137820181792	2.8578847382	-2.40664122394	2.77560699499	-0.332228539176	-0.626144699487	-0.806780551538	0.934494602284	0.200241435148	0.350075203389	1.23369318442	0.479627899264	0.154843700524	0.96902945417	-0.0521556964321	0.27067344006	0.485592585844	0.0345932518786	0.61996860592	35.8945349092	-6.35572400929	-4.72796935472
66	4.30582379683	0.0198398530263	-0.806922091828	3.08186457748	0.058001482623	4.89921283812	-0.354483061294	0.172589273195	0.226663657953	0.283863686345	0.0134232714748	0.361114693655	0.0864007890728	-0.0946157416454	0.298153487082	0.344471449725	0.000729520938443	0.0370055452049	0.245410026828	-0.0406215686585	0.414522817274	36.6135860391	2.87192825284	-14.5477194074
67	2.96608561817	4.19280552043	2.31582725341	6.79829475192	3.56181080129	7.98052090875	0.666923596555	-0.234967228274	0.00761723682719	0.541730359945	-0.0333377030378	-0.903838017632	0.16306104594	0.541551096978	-0.573585540194	0.505979234109	-0.0798835675875	-0.0390514535168	0.459735466404	-0.121972025274	0.555869849823	41.7880057943	15.4096904902	-14.3027922375
68	8.05630861	-1.88022225166	3.89006844633	7.62177744996	-2.66526246061	7.26131124011	-0.15723404949	0.286243653476	-1.03023283965	0.472775878694	0.0264978984933	1.44672314409	-0.0653797599765	0.028927274145	0.0557471996852	0.403681204597	-0.0199464682215	0.143480800766	0.298304507093	-0.125163823212	0.71092690725	26.9280160002	4.85955583729	-13.7476235506
69	9.35922895179	-5.79971275131	-6.21306949426	4.71188937371	6.02469534215	8.37099865449	0.181481817432	-0.308200430714	0.636956128768	-0.196195064978	0.0899936425223	-0.545213860141	-0.627746426873	0.462749014914	-0.0915842938983	0.421955392153	0.047597610725	0.0187406105826	0.373852934513	0.0435692642773	0.38049624236	46.394742026	-40.1824373006	16.7780809111
70	4.40683504644	1.22787419299	0.432527446254	3.20896406027	0.399979608878	6.26107630207	0.0207406155778	-0.0804853411656	-0.0940817684615	-0.0139508293515	0.0162996008636	0.420975315109	0.110055680669	-0.160971140405	-0.0459278862478	0.343051186809	0.0829292739045	-0.0282530039564	0.337208540307	0.0151554313134	0.336789125076	29.185060383	-31.9447216731	13.2665224049
71	2.41411980463	-1.92366431964	2.40728828164	3.78634957116	-2.62262226643	3.89276610691	0.213076280158	1.18106107726	0.354877006229	-0.650560536733	-0.563979983407	-0.321292762878	-0.0150339785957	0.40996380421	0.288680947119	0.454911344055	0.102725437955	-0.0105655432666	0.483856488507	-0.0152018307569	0.407040064217	40.1212088381	-30.7986712948	5.50512976607
72	6.4364120379	-3.38747960553	-1.35032036138	6.78200368201	-0.949535823024	2.25598998799	-0.263352536665	0.0200264931017	1.01152379403	-0.119417896814	0.124079295604	-0.897983104873	-0.418051680924	0.435176641935	0.0996225672855	0.444532966445	-0.0137082648542	-0.0482494019793	0.504923338399	-0.0471784868471	0.537695743898	44.3323215861	-24.6843679431	13.4848522727
73	4.89094081796	-0.190414073314	1.15570713999	7.46042333195	-3.32060800095	2.4539074541	-0.0865253550103	0.267530920711	0.339869103599	0.00462449428676	0.0650211224025	-0.177642210676	-0.473380507378	-0.0301722666863	-0.0759703685639	0.447949895239	0.133653122154	-0.0217757194749	0.365116726615	-0.0933940344472	0.365945294429	32.1533654862	-24.7719496119	17.5723106369

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 'J' and (resid 163 through 198 )	J	G	163 - 198	126 - 161
2	2	chain 'K' and (resid 1 through 23 )	K	H	1 - 23	1 - 23
3	3	chain 'K' and (resid 24 through 34 )	K	H	24 - 34	24 - 34
4	4	chain 'K' and (resid 35 through 45 )	K	H	35 - 45	35 - 45
5	5	chain 'K' and (resid 46 through 60 )	K	H	46 - 60	46 - 60
6	6	chain 'K' and (resid 61 through 78 )	K	H	61 - 78	61 - 78
7	7	chain 'K' and (resid 79 through 91 )	K	H	79 - 91	79 - 88
8	8	chain 'K' and (resid 92 through 104 )	K	H	92 - 104	89 - 101
9	9	chain 'L' and (resid 17 through 27 )	L	I	17 - 27	1 - 11
10	10	chain 'L' and (resid 28 through 61 )	L	I	28 - 61	12 - 33
11	11	chain 'L' and (resid 62 through 84 )	L	I	62 - 84	34 - 56
12	12	chain 'L' and (resid 85 through 96 )	L	I	85 - 96	57 - 68
13	13	chain 'L' and (resid 97 through 112 )	L	I	97 - 112	69 - 84
14	14	chain 'G' and (resid 30 through 100 )	G	J	30 - 100	1 - 71
15	15	chain 'G' and (resid 101 through 121 )	G	J	101 - 121	72 - 92
16	16	chain 'G' and (resid 122 through 162 )	G	J	122 - 162	93 - 121
17	17	chain 'G' and (resid 163 through 198 )	G	J	163 - 198	122 - 157
18	18	chain 'H' and (resid 1 through 9 )	H	K	1 - 9	1 - 9
19	19	chain 'H' and (resid 10 through 23 )	H	K	10 - 23	10 - 23
20	20	chain 'H' and (resid 24 through 35 )	H	K	24 - 35	24 - 35
21	21	chain 'H' and (resid 36 through 45 )	H	K	36 - 45	36 - 45
22	22	chain 'H' and (resid 46 through 55 )	H	K	46 - 55	46 - 55
23	23	chain 'H' and (resid 56 through 65 )	H	K	56 - 65	56 - 65
24	24	chain 'H' and (resid 66 through 79 )	H	K	66 - 79	66 - 79
25	25	chain 'H' and (resid 80 through 89 )	H	K	80 - 89	80 - 89
26	26	chain 'H' and (resid 90 through 94 )	H	K	90 - 94	90 - 94
27	27	chain 'H' and (resid 95 through 99 )	H	K	95 - 99	95 - 99
28	28	chain 'H' and (resid 100 through 104 )	H	K	100 - 104	100 - 104
29	29	chain 'I' and (resid 16 through 27 )	I	L	16 - 27	1 - 12
30	30	chain 'I' and (resid 28 through 45 )	I	L	28 - 45	13 - 30
31	31	chain 'I' and (resid 46 through 83 )	I	L	46 - 83	31 - 57
32	32	chain 'I' and (resid 84 through 96 )	I	L	84 - 96	58 - 70
33	33	chain 'I' and (resid 97 through 112 )	I	L	97 - 112	71 - 86
34	34	chain 'A' and (resid 30 through 45 )	A	A	30 - 45	1 - 16
35	35	chain 'A' and (resid 46 through 90 )	A	A	46 - 90	17 - 61
36	36	chain 'A' and (resid 91 through 112 )	A	A	91 - 112	62 - 83
37	37	chain 'A' and (resid 113 through 134 )	A	A	113 - 134	84 - 105
38	38	chain 'A' and (resid 135 through 162 )	A	A	135 - 162	106 - 121
39	39	chain 'A' and (resid 163 through 184 )	A	A	163 - 184	122 - 143
40	40	chain 'A' and (resid 185 through 198 )	A	A	185 - 198	144 - 157
41	41	chain 'B' and (resid 1 through 9 )	B	B	1 - 9	1 - 9
42	42	chain 'B' and (resid 10 through 23 )	B	B	10 - 23	10 - 23
43	43	chain 'B' and (resid 24 through 45 )	B	B	24 - 45	24 - 45
44	44	chain 'B' and (resid 46 through 55 )	B	B	46 - 55	46 - 55
45	45	chain 'B' and (resid 56 through 66 )	B	B	56 - 66	56 - 66
46	46	chain 'B' and (resid 67 through 79 )	B	B	67 - 79	67 - 79
47	47	chain 'B' and (resid 80 through 89 )	B	B	80 - 89	80 - 89
48	48	chain 'B' and (resid 90 through 104 )	B	B	90 - 104	90 - 104
49	49	chain 'C' and (resid 17 through 27 )	C	C	17 - 27	1 - 11
50	50	chain 'C' and (resid 28 through 45 )	C	C	28 - 45	12 - 29
51	51	chain 'C' and (resid 46 through 83 )	C	C	46 - 83	30 - 56
52	52	chain 'C' and (resid 84 through 96 )	C	C	84 - 96	57 - 69
53	53	chain 'C' and (resid 97 through 112 )	C	C	97 - 112	70 - 85
54	54	chain 'D' and (resid 30 through 133 )	D	D	30 - 133	1 - 99
55	55	chain 'D' and (resid 134 through 198 )	D	D	134 - 198	100 - 151
56	56	chain 'E' and (resid 1 through 9 )	E	E	1 - 9	1 - 9
57	57	chain 'E' and (resid 10 through 23 )	E	E	10 - 23	10 - 23
58	58	chain 'E' and (resid 24 through 45 )	E	E	24 - 45	24 - 45
59	59	chain 'E' and (resid 46 through 57 )	E	E	46 - 57	46 - 57
60	60	chain 'E' and (resid 58 through 72 )	E	E	58 - 72	58 - 72
61	61	chain 'E' and (resid 73 through 84 )	E	E	73 - 84	73 - 84
62	62	chain 'E' and (resid 85 through 94 )	E	E	85 - 94	85 - 94
63	63	chain 'E' and (resid 95 through 104 )	E	E	95 - 104	95 - 104
64	64	chain 'F' and (resid 17 through 38 )	F	F	17 - 38	1 - 22
65	65	chain 'F' and (resid 39 through 61 )	F	F	39 - 61	23 - 36
66	66	chain 'F' and (resid 62 through 82 )	F	F	62 - 82	37 - 57
67	67	chain 'F' and (resid 83 through 96 )	F	F	83 - 96	58 - 71
68	68	chain 'F' and (resid 97 through 112 )	F	F	97 - 112	72 - 87
69	69	chain 'J' and (resid 30 through 45 )	J	G	30 - 45	1 - 16
70	70	chain 'J' and (resid 46 through 90 )	J	G	46 - 90	17 - 61
71	71	chain 'J' and (resid 91 through 112 )	J	G	91 - 112	62 - 83
72	72	chain 'J' and (resid 113 through 135 )	J	G	113 - 135	84 - 106
73	73	chain 'J' and (resid 136 through 162 )	J	G	136 - 162	107 - 125

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