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- PDB-7opo: RSK2 N-terminal kinase domain in complex with ORF45 -

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Basic information

Entry
Database: PDB / ID: 7opo
TitleRSK2 N-terminal kinase domain in complex with ORF45
Components
  • Protein ORF45
  • Ribosomal protein S6 kinase alpha-3
KeywordsVIRAL PROTEIN / ORF45 / RSK2 / RSK / RSK2 NTK / Viral modulation / MAPKAPK / Kaposi's sarcoma-associated herpesvirus / VF-motif
Function / homology
Function and homology information


regulation of translation in response to stress / CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling / symbiont-mediated perturbation of host innate immune response / ribosomal protein S6 kinase activity / CREB phosphorylation / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of IRF7 activity / viral tegument / TORC1 signaling / Gastrin-CREB signalling pathway via PKC and MAPK / RSK activation ...regulation of translation in response to stress / CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling / symbiont-mediated perturbation of host innate immune response / ribosomal protein S6 kinase activity / CREB phosphorylation / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of IRF7 activity / viral tegument / TORC1 signaling / Gastrin-CREB signalling pathway via PKC and MAPK / RSK activation / toll-like receptor signaling pathway / ERK/MAPK targets / Recycling pathway of L1 / central nervous system development / skeletal system development / positive regulation of cell differentiation / Senescence-Associated Secretory Phenotype (SASP) / positive regulation of cell growth / response to lipopolysaccharide / host cell Golgi apparatus / chemical synaptic transmission / non-specific serine/threonine protein kinase / protein kinase activity / protein serine kinase activity / protein serine/threonine kinase activity / synapse / protein kinase binding / negative regulation of apoptotic process / nucleolus / host cell nucleus / magnesium ion binding / signal transduction / positive regulation of transcription by RNA polymerase II / nucleoplasm / ATP binding / cytosol / cytoplasm
Similarity search - Function
Ribosomal protein S6 kinase alpha-3, C-terminal catalytic domain / Ribosomal S6 kinase, N-terminal catalytic domain / Ribosomal protein S6 kinase II / Protein kinase, C-terminal / Protein kinase C terminal domain / Extension to Ser/Thr-type protein kinases / AGC-kinase, C-terminal / AGC-kinase C-terminal domain profile. / Transferase(Phosphotransferase) domain 1 / Transferase(Phosphotransferase); domain 1 ...Ribosomal protein S6 kinase alpha-3, C-terminal catalytic domain / Ribosomal S6 kinase, N-terminal catalytic domain / Ribosomal protein S6 kinase II / Protein kinase, C-terminal / Protein kinase C terminal domain / Extension to Ser/Thr-type protein kinases / AGC-kinase, C-terminal / AGC-kinase C-terminal domain profile. / Transferase(Phosphotransferase) domain 1 / Transferase(Phosphotransferase); domain 1 / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Protein kinase domain / Serine/Threonine protein kinases, catalytic domain / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER / Protein ORF45 / Ribosomal protein S6 kinase alpha-3
Similarity search - Component
Biological speciesHomo sapiens (human)
Human herpesvirus 8
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.75 Å
AuthorsSok, P. / Remenyi, A. / Alexa, A. / Poti, A.
Funding support Hungary, European Union, 2items
OrganizationGrant numberCountry
National Research Development and Innovation Office (NKFIH)KKP 126963 Hungary
European Union (EU)iNEXT Project 4788European Union
CitationJournal: Nat Commun / Year: 2022
Title: A non-catalytic herpesviral protein reconfigures ERK-RSK signaling by targeting kinase docking systems in the host.
Authors: Alexa, A. / Sok, P. / Gross, F. / Albert, K. / Kobori, E. / Poti, A.L. / Gogl, G. / Bento, I. / Kuang, E. / Taylor, S.S. / Zhu, F. / Ciliberto, A. / Remenyi, A.
History
DepositionJun 1, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Feb 2, 2022Provider: repository / Type: Initial release
Revision 1.1Feb 9, 2022Group: 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_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Oct 12, 2022Group: Data collection / Category: diffrn_source
Item: _diffrn_source.pdbx_synchrotron_beamline / _diffrn_source.pdbx_synchrotron_site / _diffrn_source.type
Revision 1.3Jan 31, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Ribosomal protein S6 kinase alpha-3
B: Protein ORF45
C: Ribosomal protein S6 kinase alpha-3
D: Protein ORF45
E: Ribosomal protein S6 kinase alpha-3
F: Protein ORF45
G: Ribosomal protein S6 kinase alpha-3
H: Protein ORF45
I: Ribosomal protein S6 kinase alpha-3
J: Protein ORF45
K: Ribosomal protein S6 kinase alpha-3
L: Protein ORF45
hetero molecules


Theoretical massNumber of molelcules
Total (without water)261,22218
Polymers258,18412
Non-polymers3,0376
Water84747
1
A: Ribosomal protein S6 kinase alpha-3
B: Protein ORF45
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,5373
Polymers43,0312
Non-polymers5061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4720 Å2
ΔGint-26 kcal/mol
Surface area16830 Å2
MethodPISA
2
C: Ribosomal protein S6 kinase alpha-3
D: Protein ORF45
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,5373
Polymers43,0312
Non-polymers5061
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4850 Å2
ΔGint-21 kcal/mol
Surface area15720 Å2
MethodPISA
3
E: Ribosomal protein S6 kinase alpha-3
F: Protein ORF45
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,5373
Polymers43,0312
Non-polymers5061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4610 Å2
ΔGint-24 kcal/mol
Surface area16120 Å2
MethodPISA
4
G: Ribosomal protein S6 kinase alpha-3
H: Protein ORF45
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,5373
Polymers43,0312
Non-polymers5061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4830 Å2
ΔGint-23 kcal/mol
Surface area16050 Å2
MethodPISA
5
I: Ribosomal protein S6 kinase alpha-3
J: Protein ORF45
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,5373
Polymers43,0312
Non-polymers5061
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4360 Å2
ΔGint-23 kcal/mol
Surface area16270 Å2
MethodPISA
6
K: Ribosomal protein S6 kinase alpha-3
L: Protein ORF45
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,5373
Polymers43,0312
Non-polymers5061
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4640 Å2
ΔGint-25 kcal/mol
Surface area15750 Å2
MethodPISA
Unit cell
Length a, b, c (Å)170.290, 88.621, 160.346
Angle α, β, γ (deg.)90.000, 95.423, 90.000
Int Tables number5
Space group name H-MC121
Space group name HallC2y
Symmetry operation#1: x,y,z
#2: -x,y,-z
#3: x+1/2,y+1/2,z
#4: -x+1/2,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
51
61
12
22
32
42
52
62

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain 'A' and (resid 46 through 53 or (resid 54...A46 - 110
121(chain 'A' and (resid 46 through 53 or (resid 54...A120 - 227
131(chain 'A' and (resid 46 through 53 or (resid 54...A231 - 346
141(chain 'A' and (resid 46 through 53 or (resid 54...A480
211(chain 'C' and (resid 46 through 53 or (resid 54...C46 - 110
221(chain 'C' and (resid 46 through 53 or (resid 54...C120 - 227
231(chain 'C' and (resid 46 through 53 or (resid 54...C231 - 346
241(chain 'C' and (resid 46 through 53 or (resid 54...C480
311(chain 'E' and (resid 46 through 53 or (resid 54...E46 - 110
321(chain 'E' and (resid 46 through 53 or (resid 54...E120 - 227
331(chain 'E' and (resid 46 through 53 or (resid 54...E231 - 346
341(chain 'E' and (resid 46 through 53 or (resid 54...E480
411(chain 'G' and (resid 46 through 53 or (resid 54...G46 - 110
421(chain 'G' and (resid 46 through 53 or (resid 54...G120 - 227
431(chain 'G' and (resid 46 through 53 or (resid 54...G231 - 346
441(chain 'G' and (resid 46 through 53 or (resid 54...G480
511(chain 'I' and (resid 46 through 56 or (resid 57...I46 - 110
521(chain 'I' and (resid 46 through 56 or (resid 57...I120 - 227
531(chain 'I' and (resid 46 through 56 or (resid 57...I231 - 346
541(chain 'I' and (resid 46 through 56 or (resid 57...I480
611(chain 'K' and (resid 46 through 53 or (resid 54...K46 - 110
621(chain 'K' and (resid 46 through 53 or (resid 54...K120 - 227
631(chain 'K' and (resid 46 through 53 or (resid 54...K231 - 346
641(chain 'K' and (resid 46 through 53 or (resid 54...K480
152(chain 'B' and ((resid 26 and (name N or name...B26 - 69
252(chain 'D' and (resid 26 through 46 or (resid 47...D26 - 69
352(chain 'F' and ((resid 26 and (name N or name...F26 - 69
452(chain 'H' and ((resid 26 and (name N or name...H26 - 69
552(chain 'J' and resid 26 through 69)J26 - 69
652(chain 'L' and (resid 26 through 46 or (resid 47...L26 - 69

NCS ensembles :
ID
1
2

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Components

#1: Protein
Ribosomal protein S6 kinase alpha-3 / S6K-alpha-3 / 90 kDa ribosomal protein S6 kinase 3 / p90-RSK 3 / p90RSK3 / Insulin-stimulated ...S6K-alpha-3 / 90 kDa ribosomal protein S6 kinase 3 / p90-RSK 3 / p90RSK3 / Insulin-stimulated protein kinase 1 / ISPK-1 / MAP kinase-activated protein kinase 1b / MAPK-activated protein kinase 1b / MAPKAP kinase 1b / MAPKAPK-1b / Ribosomal S6 kinase 2 / RSK-2 / pp90RSK2


Mass: 36338.086 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: RPS6KA3, ISPK1, MAPKAPK1B, RSK2 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: P51812, non-specific serine/threonine protein kinase
#2: Protein
Protein ORF45


Mass: 6692.656 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human herpesvirus 8 / Strain: isolate GK18 / Gene: ORF45 / Variant: type P / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: F5HDE4
#3: Chemical
ChemComp-ANP / PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER


Mass: 506.196 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C10H17N6O12P3 / Comment: AMP-PNP, energy-carrying molecule analogue*YM
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 47 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.58 Å3/Da / Density % sol: 52.26 % / Description: Single cubic formed crystals
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: 12 %PEG 6000, HEPES pH 7.5, 0.75M NaCl in reservoir
Temp details: room temperature

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P14 (MX2) / Wavelength: 0.9762 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 29, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9762 Å / Relative weight: 1
ReflectionResolution: 2.75→47.65 Å / Num. obs: 61675 / % possible obs: 99.5 % / Redundancy: 7.1 % / CC1/2: 0.998 / Rmerge(I) obs: 0.12 / Rpim(I) all: 0.048 / Rrim(I) all: 0.13 / Net I/σ(I): 11.5 / Num. measured all: 437614 / Scaling rejects: 1
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. measured allNum. unique obsCC1/2Rpim(I) allRrim(I) allNet I/σ(I) obs% possible all
2.75-2.827.11.5983243745480.50.6421.7241.399.2
12.3-47.656.50.02847197260.9990.0120.0349.997.9

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Processing

Software
NameVersionClassification
PHENIX1.17.1refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3G51

3g51


Resolution: 2.75→47.65 Å / SU ML: 0.3619 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.7032
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflectionSelection details
Rfree0.2322 1999 3.24 %Random selection
Rwork0.2087 59651 --
obs0.2094 61650 99.36 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 86.04 Å2
Refinement stepCycle: LAST / Resolution: 2.75→47.65 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16225 0 186 47 16458
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.004716829
X-RAY DIFFRACTIONf_angle_d0.899422768
X-RAY DIFFRACTIONf_chiral_restr0.05582490
X-RAY DIFFRACTIONf_plane_restr0.00832881
X-RAY DIFFRACTIONf_dihedral_angle_d20.58466281
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.75-2.820.331440.31764266X-RAY DIFFRACTION99.12
2.82-2.890.31471390.31594172X-RAY DIFFRACTION99.33
2.89-2.980.3781410.3344214X-RAY DIFFRACTION99.09
2.98-3.080.38491420.31334234X-RAY DIFFRACTION99
3.08-3.190.30421420.28454243X-RAY DIFFRACTION99.8
3.19-3.310.29041430.26884264X-RAY DIFFRACTION99.59
3.31-3.460.26221420.23974237X-RAY DIFFRACTION99.64
3.46-3.650.2421440.23414277X-RAY DIFFRACTION99.68
3.65-3.880.24281430.20534255X-RAY DIFFRACTION99.57
3.88-4.170.23881420.1834278X-RAY DIFFRACTION99.46
4.17-4.590.18921430.16424245X-RAY DIFFRACTION99.07
4.59-5.260.16011430.16644279X-RAY DIFFRACTION99.48
5.26-6.620.20711440.19224299X-RAY DIFFRACTION99.2
6.62-47.650.20811470.18184388X-RAY DIFFRACTION99.06
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°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)
18.11161854651.86003548631.099295016046.030328787442.808695664344.45310016812-0.1668877279231.11809734603-0.0139471681706-1.123532822880.275409061333-0.258183864053-0.1906384413120.588270494306-0.1634279547030.5947083875410.04300809919630.07212129878350.5640047880120.02815074907350.363762292874-22.597524295324.036124864125.5608969678
27.372856122341.14004132293-2.954264720081.970401706660.8217360322143.483212480440.137637639664-0.00547249032551-0.159101217996-0.182150097679-0.0992379351443-0.106695400977-0.003046185083040.232587936173-0.05510643159110.5444959760780.0800082734921-0.06686706637170.3809696106860.03068193268210.395840261662-32.277551669118.324475901532.1680662013
38.104345727762.062962529232.222803366550.4199466411480.485858237610.6583841609880.4081272567430.834793746143-1.92265531051-0.5563685957610.324326393165-0.4812611455280.2759105222770.911623836086-0.9085556572091.090246068540.223498166888-0.02700718152230.689301240573-0.2329413230021.03549418806-28.851223577-0.39794078984229.4652685147
44.51704339090.5999735637020.4473611320137.675573380030.09238539416335.798259701580.3400973337490.372473127748-0.499712702711-0.301953944939-0.2321474685990.2114886375360.494131579216-0.232224598084-0.08892555159090.4343518177170.0460160983268-0.1109267204170.458304499148-0.09271753089520.493694347772-45.49533106677.6798099720132.3652078235
54.109662511420.800005388348-5.013367880819.943995968763.968059691162.000795586850.213250382535-0.3680528029190.1678087093510.599637156353-2.410552005063.58927231541-1.16451521296-3.584813297572.295029863651.068332528490.07515234286130.2743634545621.48625786784-0.3737733869921.37946957616-56.091119529711.227966204347.1011987339
62.03806740946-2.20264865313-7.532559158567.000177831672.944782730457.643638365550.1041187348871.410514569030.8249919616860.648648133891-0.0195100180567-0.8182785671610.8071262358360.167166003211-0.113803089990.7263714221320.0659885818351-0.2298396792480.6977960234580.1215392181090.56641552236-36.501159009710.651736890347.2025409062
79.289820895025.22409202157-4.418252558462.00444774554-8.530419936217.04263352516-0.1020301954171.64472531545-2.23865674016-0.747487798111-0.268726801077-1.0463344041.67740597981-1.148323714230.3347047628551.30493711123-0.09745661786150.09168251139970.811911573382-0.2888902786891.24535828571-28.605894174-0.016162684539849.1991595528
87.91996470494-4.54402952424-4.711737291636.580065302423.972035389638.664932872130.0129950484643-0.272638318644-1.768105216580.7230429554880.4383609897260.7046913613461.87002598077-0.988139515729-0.1468644682720.948812275129-0.0884858373638-0.1752683732110.4214926835040.1099444188731.17603210485-46.8720961301-5.112342102340.1092974975
99.209606265870.9457858332810.6121485203024.08228765630.8862984878364.874855946490.0126923281743-1.23702348973-1.564405370510.724452310724-0.130454485291-0.7634645034061.28202377416-0.0200850017070.08456880118860.86558569511-0.0125849039184-0.08247719755110.5344652630450.1289341332180.828604128859-17.95848484981.190883241658.8263306913
105.853567533332.69172416990.5818673799984.208219148380.4109928837662.545106129440.115075145699-0.562053041593-0.9485024254320.436942819241-0.0538344400211-0.4308836647670.5770913114350.153080705006-0.04152684577940.4986926062860.1136027754560.01663423352320.471236921320.03783933405880.447777595355-13.563910360811.850566178660.2438037003
118.559564977870.3901512466573.493210717658.37151483459-2.50927666476.557680428720.11264109401-0.595337989487-0.206665605327-0.03792807231220.00530364569982-0.9700677394650.8172008848630.259614200331-0.2056101744420.397144987560.0635752353658-0.07831468336750.4510690263870.01533722563950.463903174136-8.3416191983715.769929314957.7886363564
124.613055578610.684644470535-0.4481595303589.147432679668.135370560962.193250575830.18345270720.867573280803-1.320841093930.0178867259920.0083463801097-0.9181344975930.502446680101-0.438701365413-0.09165248909850.7984457395130.126849136749-0.02415573136420.677103979243-0.09982932869970.896114073428-9.944907186716.2936565104447.5170192902
132.04221558689-7.206227246770.4602920778492.10217429084-1.813476571916.698009340941.118021126681.19395821903-2.18556483446-1.3542140027-0.4264159514210.6572809038761.090242909321.25903752213-0.7768595803260.7567662624680.1548485782750.07139234220830.851599900567-0.3709394857741.160652202756.0562168371912.74452595146.9282080869
147.95588317532-1.59562578314-1.492507900676.253184946040.2458174759545.27266953167-0.09750875595150.124687606075-0.222678597249-0.09147377351020.396083396568-1.2274350967-0.01516629860450.661571915141-0.2498596238850.3717250041880.0145385230851-0.0212818011170.567191402308-0.1479728040720.6958305814675.8505668344824.530792930952.7469324716
158.267548728270.38371812814-6.858059014082.192862958530.1950314802918.517890700050.122641282501-1.66006846043-0.1148274044150.8696403607520.1893039256570.2502565985790.01191569706610.0447817629232-0.3317894093730.6287292936080.122311956073-0.1042028359530.810393142941-0.05051019479780.601770488008-9.1159652699225.55100001270.1672779835
162.005348595252.714519416814.622514542383.874688657072.915738375497.88573857064-0.178812737606-3.940260556692.886641449961.773279024580.690982054513-1.01460535132-0.368419652537-0.0124563280638-0.4828470642130.9348567510550.0488190415157-0.01641227339731.1176720348-0.3092007363341.27526784236-1.1451265984742.131817386455.5883088905
179.210115981763.130476948334.67071634166.24959413257.710971780419.499757063350.09082074017250.8867888105370.429881605973-0.386001483520.100527657282-0.1013454326660.54793403525-0.15518467188-0.07426486160820.9549272566130.2150682492620.05939993199530.6807166771910.07723695317130.430556887487-11.640017356627.593252185946.2001358762
188.576630376642.79364965756.894177741653.59712758829-2.817887751482.03042793776-0.361861788426-0.3381446607031.617477162221.48499104885-0.762807808982-2.615953497910.5639093195562.491766286751.102572004230.8746128184980.204282398533-0.07641521787741.38293616358-0.007806186024881.32673769928-8.026533142524.94437342535.048879867
192.06986509428-2.744828463860.9325557725617.238624108661.359509803312.227798667980.07186875360.706639846635-0.241135734704-0.3040449666410.302177314115-1.17935583736-1.299734185970.90162930989-0.4326428317170.791987016999-0.02579846920220.232168011971.02560134338-0.09057887303040.8805896061088.9523042377330.617677846743.7015469542
204.160634197492.76692694943-2.446194850216.934988114851.345940681912.863667206880.1562805335380.3498961768771.15446837442-0.7110156786630.1133728579241.77879638194-0.264135338878-0.278910454432-0.2707809061580.6937379223590.288171636225-0.2031042963040.9409529290890.03296772580411.32844673944-56.176302407350.07302040543.5411159545
213.690327315271.183748497230.2028245861958.073580829051.286441551013.27317483882-0.0160380509409-0.2651255962430.5935647915520.243157151306-0.2609572934191.45971530626-0.213262566259-0.374330599630.2172307043080.3327652382550.07207821109240.01993688248030.480086916846-0.06596986185080.605919544958-48.890298802343.450799676747.2783976793
225.550408350150.0338651624178-0.3913781512925.262550089830.5854857334472.497453372810.01026931170860.004882151439080.2271998348840.0338410666555-0.07567450919880.279515840284-0.116989674554-0.2293073150480.07241388927260.4559892115760.0135416990707-0.01478737090020.3378988543930.01899348709870.358375062759-34.226796393847.996471166745.5452420828
236.76574081297-1.65307656656-3.342106558582.323820775321.035645189338.14466126299-0.578646908634-1.040045544910.07472347748151.009326161540.05325060447830.6780952755890.821787365753-0.0911594322250.5258485389560.809410304730.05403403476410.1813663937820.483130595239-0.02105452834850.672624916959-44.323837312151.421652714157.6677534699
243.682795215610.4762276242211.666316152145.209928444312.348453966328.01971375924-0.2419619432660.02120330951160.7579215122010.165514170664-0.106134402008-0.175616226687-0.943444220563-0.01012152604040.3456290249130.5710858713860.00752339218585-0.02908943122070.3248138226020.07148366286150.650313305396-25.975488089859.967469010947.2069725352
255.16163239279-5.104672121782.287512443057.745380674280.659767559792.04571466206-1.174051798730.223909233246-0.3702662252310.2845993419260.02068204077-0.625653232092-0.273006089723-0.843187333261.240895503170.7968844205620.123341743449-0.1423250024050.773408871448-0.03815162894430.429881382607-16.995874156746.069538064451.8243969129
267.924085594132.684601459742.135159230922.39260359583-0.9434732660988.56918517711.2617872570.29346196538-0.959212678471-0.193894485649-0.995811806943-2.05843851648-0.1976863384840.10458688826-0.2151832864511.48499557261-0.0146161864277-0.03089841366410.515446308634-0.03888928669251.36854273006-23.64809452748.243768948965.9196914059
276.73848091412-4.172302195543.198570511977.58608811975-3.710114764727.04289463625-0.2996726134320.1532607032131.434386916941.06921980904-0.549909870412-1.87672967343-1.069992143031.381307570170.8998180500680.857688388316-0.129538097282-0.3260420060780.7369759251110.08422023529291.30755578659-15.957804872266.061955978256.1269316363
289.293695781951.03815202557-2.274337266535.579904452081.753540867627.78687581790.291475898324-0.4717369039740.9226725962720.371886494716-0.1272364194140.0330390986289-0.4951569941420.247621862758-0.1566366097210.444286780479-0.05708485295650.01874423272980.321973938941-0.0119043461950.563978267935-26.667662089639.220469395877.5662978429
296.645493318643.60445894681-0.06156074428932.309157117521.08794951475.652313457590.903775755923-1.401315888750.3999972252721.69320082186-0.3073593670770.0397446174038-0.388184611690.485406502516-0.2816947708650.769120278124-0.07700788089370.1215627046930.8502318679-0.1060152202820.567758385886-29.421454708232.928697065887.2507373257
305.60562954422.72208039632-0.8972639068995.74417629252.2158449415.18676431956-0.2588242772940.4483217542840.116729400932-0.3996323913610.20599108814-0.06271765674720.285121755663-0.07064487389020.06826971028380.4158111449770.04552932688370.02866491249720.3703790750440.06360775323970.381620866384-37.393016699924.461509398671.8607559411
315.115818210842.203414131162.484259647914.59380909182-1.584450435572.296787090680.2674002112710.01399316115010.2289743194690.294918619714-0.2273298641110.281443114674-0.754737338472-0.398450660639-0.02771551618510.534841084914-0.007044703398790.1102031910110.5445185595220.07699122835660.438719380017-38.574228835927.654647887775.7131257862
324.97879281911-6.45483268791.582007982432.10651730155-3.036191324553.577136376510.1957133377240.1096548707211.20445887585-0.203957073316-0.299140919189-0.775334076594-0.747927528006-0.3043700151280.02830559871240.701647408183-0.05594994884120.09578524219890.5621467311970.04300786612020.840935469873-40.417985865741.18069926375.7527483541
338.63707888511-6.29732384980.5678282962932.076890259220.2888272065759.63337533984-0.668357405722-0.3031407646050.1128409928960.653670015834-0.4754177072741.08134048366-1.64746232238-1.032174357010.9652933035590.7917056206080.05515048866530.01952102981561.00829427634-0.1517510716190.896671535557-55.205603248233.421591311980.6961460815
348.79187721945-1.88548886837-0.196451677283.82674796228-0.7053325828014.26239401218-0.009367014122140.0684424172655-0.2070260933220.0917858638227-0.009340420804510.375621861780.230801010519-0.6048631054020.003405193971720.470876804584-0.1317154235460.08010348142260.451931129726-0.01523985541270.420057510728-50.362748889119.183977942176.1273618273
359.273796808450.838161209075-3.355772890622.00326010219-3.769763843962.18176076716-1.583868620260.247779739896-0.354455833994-0.5528886603110.494596110387-0.109465969451.05724858280.3650506088361.030277160321.33468321751-0.384595258194-0.2582305782331.35996525549-0.1384497270451.03215120323-51.59853774387.4011052291662.8831695361
362.022574325285.005056865933.614239945172.01362063816-2.327624257168.073813664-1.636147534470.3966593445311.135806377320.2315637919340.2294345855260.01680019424030.470386661257-0.6128941545431.328123904430.7410299535780.123896198550.01692331543991.378021569980.06100247712191.00070602092-46.490582452226.686554803960.5361844684
375.84254378256-2.66468559066-0.53357263296.007935802872.752124628945.94600887994-0.279585824726-1.151444863481.308909735861.53706671660.7987488652591.10509638120.735172172407-0.672768279065-0.6113589427320.96637711318-0.03391407636320.4265003455111.455982929930.1227280078681.00223284129-55.255623048535.626368982759.2122729799
387.96942001605-4.03615236040.6868985326987.38379729472.49663715997.30044288240.7804692577670.6866195961610.168651684597-0.116207127148-0.365003270961.314063328660.466870430095-2.18149796486-0.5709635442150.480386803709-0.163219366479-0.01207249693441.151705130380.02984867390670.870846981469-63.833530865422.238944729669.6667318957
399.411273122451.508334036597.195429560149.350942742994.0312651926.413090578422.3373543615-0.263643344949-2.23498539662.13066802003-1.44106570201-2.457668030642.892762108471.91692465958-0.8018000640291.335740255890.0885172145249-0.2660497009981.427590873120.2981654366291.18357348112-67.904776143610.712014754373.2487506993
409.20728380107-2.344628569361.983029646986.54551342948-1.983788025022.48950155249-0.3568436599781.570892720811.147959021450.353382852254-0.202309727523-0.875956102459-0.936863426042.157759069340.5320766314680.852097121835-0.295152279101-0.1379431811411.408220014450.06489037541720.631086277923-61.31280783634.1339830551-6.25604276768
414.97545810924-1.329904968010.6461638902453.6211183064-0.5744554263473.05005329482-0.09385950572631.220470314911.00160011284-0.398594768191-0.214599090429-1.50670186039-0.08949679684552.730439760420.315066291450.733386731667-0.0588182740698-0.01868689895571.990033635770.2222770099720.828207504466-55.848602573126.4641730737-8.59070513387
425.334468019471.062535097940.172638247455.06135636271-2.020959550385.325128587070.009325786512020.564860266201-0.30092871084-0.2790652634590.0194462877359-0.4662404096250.8010450316061.28716553146-0.03168346396230.6725093038920.285399533449-0.02153008832440.873259833876-0.06191969703820.369670562761-67.628486713915.4116958948-7.45012420641
434.70107814692.366684580881.685324980366.605850648052.99536086543.614397409480.09484704598410.3168280661980.241177476450.2165143075230.000703024422176-0.6981510193570.126526299282.08544269004-0.1604882032150.6884286469610.2171721367280.03070926797721.31782026271-0.0680823130250.541682196189-61.208737997119.6729580517-3.00748085143
441.959309223420.5998728073982.554537370973.041663994293.068936364335.104676836540.6091226457970.106653490101-0.1513453947270.185706488204-0.0681616737751-0.809879742141.58217734081.95148474995-0.4027867979831.268264831710.683079462142-0.07020380825831.493866318990.0241709969520.794489993208-58.54661202655.516943124925.40311257361
452.161623378830.05888510428730.7960975620411.83905627170.09990842461372.736053656070.03925974772071.02205174599-0.826214308165-0.2420508833230.196950383198-0.8524561198713.086875223521.49899680232-0.1358213786192.661408032651.65666268985-0.02321999103851.66126491575-0.7029494374440.484930727507-61.1473271132-5.47569094873-4.0720834728
465.743036141851.66051620055-0.6089574930326.08333194887-1.285408947184.735227756440.002949263916620.422609411613-0.220573932079-1.697385949410.188592818639-0.4486488565692.276505445941.36286164131-0.1281406664031.420247468620.5022419455240.03570266569231.18950552931-0.2261116650430.486554043505-68.32312017317.14116004113-17.8524158245
478.89264122559-0.7663768494226.405039035712.07116316206-3.120003611682.06067796225-0.9641308263140.1895408454080.0873553167482-0.234224391221.06118719051-0.444325599371-0.8167884694910.903132150082-0.2118689652720.955542195278-0.03925899292820.07765127014530.917498725587-0.09487934759690.518152504974-75.17826237468.057731856884.14136869309
482.37357220997-3.61742741537-3.060225037556.507786248374.542031645263.90037817647-0.024541595308-0.09668771116750.04697059151080.210809069897-0.399693844963-0.4037154487521.916285458440.8430128870350.1645812996271.779500007130.538588258896-0.2211130718010.9892343399930.02076795551750.920438844963-68.4592524712-0.3376573279912.5868509375
493.33605645721-3.18704621059-2.772133925913.498333391932.025716502043.05148734829-0.482969989750.683501728651-1.4877964684-0.70814472068-0.2093799868950.5158616197651.996235884130.6307880080490.5184619597462.629502185981.19381925704-0.2488121137561.69864888725-0.06778902121730.969689711326-60.7802467618-11.79887063670.558030107181
506.683557529070.9356826768291.381318209674.313320401634.515891347679.991780139230.00470144401616-1.07818399837-1.064578197640.935307041112-0.522442434965-0.1517004823571.27278662763-0.4834705894920.4655103865991.103323038110.118703470464-0.02689758949240.6844191003670.1518361525890.775410869557-77.49614883616.572758595129.6868469383
518.15975312055-0.02885125357920.8787403966347.343641126632.919606108537.010807420960.220355220893-0.527504380817-0.5689372184321.0008526791-0.0699481184988-0.3736559099980.3759004920240.202036950162-0.1901860867160.4759225847490.0455579603916-0.03499738572040.4527591174870.09045826115510.438431611489-78.227128291222.532517655125.8036140772
523.74928143193-1.433739493542.136901782438.76756677278-1.220677943686.5702198426-0.08395035314090.0320958740695-0.1862692590620.0176925282482-0.00470578503570.1279581624950.18191126001-0.1410237106910.04581242019650.2014474624670.003109998427310.03630200119780.432648208357-0.09200474750420.427280971377-81.592385507232.314294504520.006598742
537.94225618062-3.680196038320.06334593665334.45049358463-2.189209884723.47498361829-0.2196545381710.12055668534-0.7177920803160.4054418166290.0738261449974-0.353073875076-0.03486141649850.5540277501540.1322521897420.5750511224150.111829749584-0.06407597288480.577165585847-0.1207138971550.454906004373-75.066805097230.466294416422.7871559996
543.44845868013-4.00019276733-0.8368804395196.4011713476-0.3367480916480.866475143872-0.527801650914-0.6133091782350.8322825144771.146113711090.00416137571521-1.565987004890.1636425637681.236571067710.2023120279870.801308429186-0.120213759767-0.2344843699781.052695115160.07186718984041.02790614051-62.274902764240.903852352124.2553060624
555.838415640472.108407990640.7198733184977.18894769067-0.05131488681869.10933397527-0.431868424923-0.2745423323560.6823451214060.465886915224-0.066307490969-0.727917807106-1.40841898760.7548309349350.4299592884310.734596138663-0.0572837123467-0.2260887877220.58151119961-0.07645779885150.630936031442-72.288825261251.3005721219.9358555582
568.40841076412.987789597343.368584229086.876874006520.04464754168829.33233633492-0.48237633343-1.104000758470.7560022545450.476386296668-0.1014822543540.721158930929-0.465074826019-1.274823916220.7339713427580.5541929140110.302959893354-0.03405315867470.810471178322-0.1556059124030.628136116197-91.063535617443.694338427623.567582043
578.086824891553.35371815867-3.855879470281.72517370803-0.06428717240148.673361154721.075747221790.223613432345-0.0137089009220.254274255053-0.4014718959280.1326593658180.158849542536-0.0915429791745-0.6921521205150.8433521976060.0270107933604-0.1867953376420.8301481730250.09146575289770.724331954124-83.508936972352.35096107035.18727629406
582.02810403998-3.74678049081-3.883945785172.03734067743-2.517328802737.78333493078-1.07667393354-0.734098072473-0.5864093361330.001242780393550.0262744949724-1.69590069004-1.54541996091.339881136490.9541272973780.858500627379-0.3509891420670.02072983350861.15229493771-0.03812176344820.859941004678-72.193394693937.63823683717.75607475186
593.90981973863-4.02744001355-4.77818200288.203782930966.785709668956.74911148770.6267522153870.242118039135-0.221394100216-0.8764415145290.444669680182-0.4806450007330.720846036325-0.887506254562-0.9559098781561.83771289535-0.583599311978-0.1001816707351.23835670972-0.01755159472020.785895122553-67.826432967346.04628688863.35450942992
604.062986862641.027128577662.638761257336.79842574123.742769189518.574199361840.637426100874-0.5829315655281.284906621341.19507007321-0.214030138208-0.99778859165-0.4868743187080.255346501646-0.1986262791681.13622219741-0.334608170923-0.2196518281030.869736886909-0.007368417270710.970770072066-67.351500044860.613594944518.1120610846
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 46 through 132 )
2X-RAY DIFFRACTION2chain 'A' and (resid 133 through 222 )
3X-RAY DIFFRACTION3chain 'A' and (resid 223 through 246 )
4X-RAY DIFFRACTION4chain 'A' and (resid 247 through 348 )
5X-RAY DIFFRACTION5chain 'B' and (resid 23 through 27 )
6X-RAY DIFFRACTION6chain 'B' and (resid 28 through 37 )
7X-RAY DIFFRACTION7chain 'B' and (resid 38 through 47 )
8X-RAY DIFFRACTION8chain 'B' and (resid 48 through 69 )
9X-RAY DIFFRACTION9chain 'C' and (resid 46 through 81 )
10X-RAY DIFFRACTION10chain 'C' and (resid 82 through 186 )
11X-RAY DIFFRACTION11chain 'C' and (resid 187 through 206 )
12X-RAY DIFFRACTION12chain 'C' and (resid 207 through 231 )
13X-RAY DIFFRACTION13chain 'C' and (resid 232 through 246 )
14X-RAY DIFFRACTION14chain 'C' and (resid 247 through 329 )
15X-RAY DIFFRACTION15chain 'C' and (resid 330 through 347 )
16X-RAY DIFFRACTION16chain 'D' and (resid 23 through 27 )
17X-RAY DIFFRACTION17chain 'D' and (resid 28 through 37 )
18X-RAY DIFFRACTION18chain 'D' and (resid 38 through 47 )
19X-RAY DIFFRACTION19chain 'D' and (resid 48 through 69 )
20X-RAY DIFFRACTION20chain 'E' and (resid 46 through 64 )
21X-RAY DIFFRACTION21chain 'E' and (resid 65 through 138 )
22X-RAY DIFFRACTION22chain 'E' and (resid 139 through 206 )
23X-RAY DIFFRACTION23chain 'E' and (resid 207 through 231 )
24X-RAY DIFFRACTION24chain 'E' and (resid 232 through 348 )
25X-RAY DIFFRACTION25chain 'F' and (resid 25 through 34 )
26X-RAY DIFFRACTION26chain 'F' and (resid 35 through 49 )
27X-RAY DIFFRACTION27chain 'F' and (resid 50 through 69 )
28X-RAY DIFFRACTION28chain 'G' and (resid 46 through 110 )
29X-RAY DIFFRACTION29chain 'G' and (resid 111 through 139 )
30X-RAY DIFFRACTION30chain 'G' and (resid 140 through 186 )
31X-RAY DIFFRACTION31chain 'G' and (resid 187 through 206 )
32X-RAY DIFFRACTION32chain 'G' and (resid 207 through 231 )
33X-RAY DIFFRACTION33chain 'G' and (resid 232 through 246 )
34X-RAY DIFFRACTION34chain 'G' and (resid 247 through 348 )
35X-RAY DIFFRACTION35chain 'H' and (resid 23 through 27 )
36X-RAY DIFFRACTION36chain 'H' and (resid 28 through 37 )
37X-RAY DIFFRACTION37chain 'H' and (resid 38 through 47 )
38X-RAY DIFFRACTION38chain 'H' and (resid 48 through 67 )
39X-RAY DIFFRACTION39chain 'H' and (resid 68 through 70 )
40X-RAY DIFFRACTION40chain 'I' and (resid 46 through 95 )
41X-RAY DIFFRACTION41chain 'I' and (resid 96 through 139 )
42X-RAY DIFFRACTION42chain 'I' and (resid 140 through 187 )
43X-RAY DIFFRACTION43chain 'I' and (resid 188 through 222 )
44X-RAY DIFFRACTION44chain 'I' and (resid 223 through 281 )
45X-RAY DIFFRACTION45chain 'I' and (resid 282 through 316 )
46X-RAY DIFFRACTION46chain 'I' and (resid 317 through 348 )
47X-RAY DIFFRACTION47chain 'J' and (resid 26 through 38 )
48X-RAY DIFFRACTION48chain 'J' and (resid 39 through 61 )
49X-RAY DIFFRACTION49chain 'J' and (resid 62 through 70 )
50X-RAY DIFFRACTION50chain 'K' and (resid 46 through 73 )
51X-RAY DIFFRACTION51chain 'K' and (resid 74 through 132 )
52X-RAY DIFFRACTION52chain 'K' and (resid 133 through 186 )
53X-RAY DIFFRACTION53chain 'K' and (resid 187 through 223 )
54X-RAY DIFFRACTION54chain 'K' and (resid 224 through 246 )
55X-RAY DIFFRACTION55chain 'K' and (resid 247 through 316 )
56X-RAY DIFFRACTION56chain 'K' and (resid 317 through 348 )
57X-RAY DIFFRACTION57chain 'L' and (resid 25 through 29 )
58X-RAY DIFFRACTION58chain 'L' and (resid 30 through 39 )
59X-RAY DIFFRACTION59chain 'L' and (resid 40 through 54 )
60X-RAY DIFFRACTION60chain 'L' and (resid 55 through 69 )

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