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- PDB-8a4u: Crystal structure of human cathepsin L with CAA0225 -

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Open data


ID or keywords:

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Basic information

Entry
Database: PDB / ID: 8a4u
TitleCrystal structure of human cathepsin L with CAA0225
ComponentsCathepsin L
KeywordsHYDROLASE / cystein protease / drug target / lysosome / virus cell entry / epoxide
Function / homology
Function and homology information


enkephalin processing / cathepsin L / CD4-positive, alpha-beta T cell lineage commitment / macrophage apoptotic process / chromaffin granule / elastin catabolic process / antigen processing and presentation of peptide antigen / RUNX1 regulates transcription of genes involved in differentiation of keratinocytes / endolysosome lumen / cellular response to thyroid hormone stimulus ...enkephalin processing / cathepsin L / CD4-positive, alpha-beta T cell lineage commitment / macrophage apoptotic process / chromaffin granule / elastin catabolic process / antigen processing and presentation of peptide antigen / RUNX1 regulates transcription of genes involved in differentiation of keratinocytes / endolysosome lumen / cellular response to thyroid hormone stimulus / Trafficking and processing of endosomal TLR / zymogen activation / proteoglycan binding / Assembly of collagen fibrils and other multimeric structures / antigen processing and presentation / cysteine-type endopeptidase activator activity involved in apoptotic process / protein autoprocessing / fibronectin binding / Collagen degradation / collagen catabolic process / serpin family protein binding / Attachment and Entry / cysteine-type peptidase activity / endocytic vesicle lumen / collagen binding / MHC class II antigen presentation / Degradation of the extracellular matrix / multivesicular body / lysosomal lumen / proteolysis involved in protein catabolic process / Endosomal/Vacuolar pathway / positive regulation of apoptotic signaling pathway / antigen processing and presentation of exogenous peptide antigen via MHC class II / histone binding / collagen-containing extracellular matrix / adaptive immune response / receptor-mediated endocytosis of virus by host cell / Attachment and Entry / lysosome / symbiont entry into host cell / immune response / apical plasma membrane / fusion of virus membrane with host plasma membrane / cysteine-type endopeptidase activity / intracellular membrane-bounded organelle / fusion of virus membrane with host endosome membrane / Golgi apparatus / proteolysis / extracellular space / extracellular exosome / extracellular region / nucleus / plasma membrane
Similarity search - Function
Cathepsin propeptide inhibitor domain (I29) / Cathepsin propeptide inhibitor domain (I29) / Cathepsin propeptide inhibitor domain (I29) / Papain-like cysteine endopeptidase / : / Cysteine peptidase, asparagine active site / Eukaryotic thiol (cysteine) proteases asparagine active site. / Cysteine peptidase, histidine active site / Eukaryotic thiol (cysteine) proteases histidine active site. / Peptidase C1A, papain C-terminal ...Cathepsin propeptide inhibitor domain (I29) / Cathepsin propeptide inhibitor domain (I29) / Cathepsin propeptide inhibitor domain (I29) / Papain-like cysteine endopeptidase / : / Cysteine peptidase, asparagine active site / Eukaryotic thiol (cysteine) proteases asparagine active site. / Cysteine peptidase, histidine active site / Eukaryotic thiol (cysteine) proteases histidine active site. / Peptidase C1A, papain C-terminal / Papain family cysteine protease / Papain family cysteine protease / Cysteine peptidase, cysteine active site / Eukaryotic thiol (cysteine) proteases cysteine active site. / Papain-like cysteine peptidase superfamily
Similarity search - Domain/homology
Chem-L2X / DI(HYDROXYETHYL)ETHER / TRIETHYLENE GLYCOL / Procathepsin L
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.9 Å
AuthorsFalke, S. / Lieske, J. / Guenther, S. / Reinke, P.Y.A. / Ewert, W. / Loboda, J. / Karnicar, K. / Usenik, A. / Lindic, N. / Sekirnik, A. ...Falke, S. / Lieske, J. / Guenther, S. / Reinke, P.Y.A. / Ewert, W. / Loboda, J. / Karnicar, K. / Usenik, A. / Lindic, N. / Sekirnik, A. / Chapman, H.N. / Hinrichs, W. / Turk, D. / Meents, A.
Funding support Germany, Slovenia, 6items
OrganizationGrant numberCountry
Helmholtz AssociationFISCOV Germany
Helmholtz AssociationSFragX Germany
German Federal Ministry for Education and Research031B0405 Germany
German Federal Ministry for Education and Research16GW0277 Germany
Slovenian Research AgencyP1-0048 Slovenia
Slovenian Research AgencyIO-0048 Slovenia
CitationJournal: J.Med.Chem. / Year: 2024
Title: Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
Authors: Falke, S. / Lieske, J. / Herrmann, A. / Loboda, J. / Karnicar, K. / Gunther, S. / Reinke, P.Y.A. / Ewert, W. / Usenik, A. / Lindic, N. / Sekirnik, A. / Dretnik, K. / Tsuge, H. / Turk, V. / ...Authors: Falke, S. / Lieske, J. / Herrmann, A. / Loboda, J. / Karnicar, K. / Gunther, S. / Reinke, P.Y.A. / Ewert, W. / Usenik, A. / Lindic, N. / Sekirnik, A. / Dretnik, K. / Tsuge, H. / Turk, V. / Chapman, H.N. / Hinrichs, W. / Ebert, G. / Turk, D. / Meents, A.
History
DepositionJun 13, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 5, 2023Provider: repository / Type: Initial release
Revision 1.1Feb 7, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.2May 15, 2024Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.3May 22, 2024Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Cathepsin L
B: Cathepsin L
C: Cathepsin L
D: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)100,21724
Polymers96,7754
Non-polymers3,44320
Water6,972387
1
A: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,2589
Polymers24,1941
Non-polymers1,0648
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,9384
Polymers24,1941
Non-polymers7443
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,9796
Polymers24,1941
Non-polymers7855
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,0445
Polymers24,1941
Non-polymers8504
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)57.000, 62.870, 65.180
Angle α, β, γ (deg.)104.044, 95.826, 116.051
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
Cathepsin L


Mass: 24193.674 Da / Num. of mol.: 4 / Mutation: T110A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: CTSL, CTSL1 / Production host: Komagataella phaffii GS115 (fungus) / References: UniProt: P07711

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Non-polymers , 7 types, 407 molecules

#2: Chemical
ChemComp-L2X / (2S,3S)-N3-[2-(4-hydroxyphenyl)ethyl]-N2-[(2S)-1-oxidanylidene-3-phenyl-1-[(phenylmethyl)amino]propan-2-yl]oxirane-2,3-dicarboxamide / (2S,3S)-2-N-[(1S)-1-(benzylcarbamoyl)-2-phenylethyl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide


Mass: 487.547 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C28H29N3O5 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#4: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C4H10O3
#5: Chemical ChemComp-PGE / TRIETHYLENE GLYCOL


Mass: 150.173 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H14O4
#6: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H6O2
#7: Chemical ChemComp-PG4 / TETRAETHYLENE GLYCOL


Mass: 194.226 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C8H18O5 / Comment: precipitant*YM
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 387 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 2.04 Å3/Da / Density % sol: 39.79 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 4
Details: Mature cathepsin L at a concentration of 7 mg/ml was equilibrated against 27% w/v PEG 8000, 1 mM TCEP and 0.1 M sodium acetate at pH 4.0. Crystals, which grew at 293 K to final size after ...Details: Mature cathepsin L at a concentration of 7 mg/ml was equilibrated against 27% w/v PEG 8000, 1 mM TCEP and 0.1 M sodium acetate at pH 4.0. Crystals, which grew at 293 K to final size after approximately 3 days, were transferred to a compound soaking solution containing 22% w/v PEG 8000, 1 mM TCEP and 0.1 M sodium acetate at pH 4.0 as well as 5% v/v DMSO and 10% v/v PEG 400.

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: PETRA III, DESY / Beamline: P11 / Wavelength: 1.033 Å
DetectorType: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Aug 14, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 1.9→44.14 Å / Num. obs: 56804 / % possible obs: 94.04 % / Redundancy: 7.4 % / Biso Wilson estimate: 26.11 Å2 / CC1/2: 0.983 / CC star: 0.996 / Rmerge(I) obs: 0.3316 / Rpim(I) all: 0.1307 / Rrim(I) all: 0.3567 / Net I/σ(I): 5.3
Reflection shellResolution: 1.9→1.968 Å / Redundancy: 7.3 % / Rmerge(I) obs: 1.925 / Mean I/σ(I) obs: 1.18 / Num. unique obs: 5668 / CC1/2: 0.503 / CC star: 0.818 / Rpim(I) all: 0.7554 / Rrim(I) all: 2.069 / % possible all: 93.3

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Processing

Software
NameVersionClassification
Cootmodel building
PHENIX1.13-2998_9999refinement
XDSdata reduction
XSCALEdata scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3OF9

3of9


Resolution: 1.9→44.14 Å / SU ML: 0.2019 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 22.8054 / Stereochemistry target values: GeoStd + Monomer Library
RfactorNum. reflection% reflection
Rfree0.2095 1999 3.52 %
Rwork0.1783 54767 -
obs0.1794 56766 94.05 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 37.59 Å2
Refinement stepCycle: LAST / Resolution: 1.9→44.14 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6650 0 241 387 7278
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01057129
X-RAY DIFFRACTIONf_angle_d0.83789606
X-RAY DIFFRACTIONf_chiral_restr0.0555932
X-RAY DIFFRACTIONf_plane_restr0.00591339
X-RAY DIFFRACTIONf_dihedral_angle_d15.6194245
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.9-1.950.30491430.28733886X-RAY DIFFRACTION93.65
1.95-20.30881370.26853786X-RAY DIFFRACTION91.45
2-2.060.28351330.23943633X-RAY DIFFRACTION86.42
2.06-2.130.29831450.2284000X-RAY DIFFRACTION96.6
2.13-2.20.25531470.21554013X-RAY DIFFRACTION96.41
2.2-2.290.25831450.2043995X-RAY DIFFRACTION96.3
2.29-2.390.22041460.18513999X-RAY DIFFRACTION96.04
2.39-2.520.22881450.17823955X-RAY DIFFRACTION95.33
2.52-2.680.19521440.17323925X-RAY DIFFRACTION94.15
2.68-2.880.21691340.17053683X-RAY DIFFRACTION88.68
2.88-3.170.19491440.16263966X-RAY DIFFRACTION94.98
3.17-3.630.1731480.15214040X-RAY DIFFRACTION97.51
3.63-4.580.1591460.14353996X-RAY DIFFRACTION95.99
4.58-44.140.21021420.18023890X-RAY DIFFRACTION93.38
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)
18.839231442822.710378834241.275326857413.961689293010.6380855465282.62075589916-0.124929233833-0.0686378993860.014248064669-0.1530106099210.121029943683-0.371540780416-0.1365140783030.16713995765-0.0005673486663770.2142525563690.02016736323180.07656947656170.140532269344-0.01669891905530.1996113089326.5375434297-9.09226879547-5.17050031678
26.539295048763.37048726888-4.642814904787.10848837064-3.256844272013.51307144929-0.133834550633-0.227326104807-0.08893981567520.01303658409420.0125924831159-0.4699108844040.0719993655450.3109290721360.05565308059610.21460808596-0.03512092715190.02162004511440.226115986646-0.03328789617750.21504653594126.7187191415-16.520862767-11.10096357
34.240437783990.2217230212492.761513489816.36600453821.805944857772.77719341439-0.0814179904484-0.05021306677840.074900375152-0.4271558111890.1012396091050.0836716258072-0.0275554514294-0.0894615262645-0.0109106443480.1936933679560.03027867251030.0322606021610.174660875836-0.008092316173620.041051589245419.2803750546-20.0258041025-15.0686097635
43.49864713826-0.3863149439670.09727630870442.125397932520.5076159514715.663235740860.005643365993150.0632883155068-0.0880845353942-0.0938244508404-0.006325383412370.02379067907230.0270329905065-0.3972239576830.003995840076320.216423114076-0.03745899181110.01704879350520.149561081920.002831835647250.19541267490616.832153481-23.0449551659-14.9231792083
52.31221454131-0.1546622466672.143105945593.729017714150.008684151767036.249641695860.0353226539833-0.133607515373-0.3435963298990.2808406302690.281192282707-0.4025247692780.2565818447250.362822970886-0.341941302590.1827062157390.06485139918810.06007334069460.2375074240890.007086338303090.33585785771433.5494245135-21.1371640125-3.04869163146
64.35108385499-1.31704242579-1.617716092072.759445320781.01122681783.69622303923-0.189254109799-0.711539086172-0.1567443980740.3884861330130.2278468779350.1620280711940.2093963376330.100396580883-0.04162622128810.2186563342670.02466955273530.008904352557520.2780001227530.02629305832390.18825086478722.2449008698-12.69152204257.19986414267
73.03423731443-0.471394873646-0.1843488070814.815950336750.5636779554514.1662417672-0.170945380865-0.6412234537920.2498101498480.4729583714220.277601859801-0.271841067564-0.236180908890.476178839889-0.08389830482510.192842886822-0.00956526806160.01460133089860.307522579161-0.02469460338850.18727930683526.2546507696-10.21442014025.15015248602
83.605578487250.633398933260.4394106739015.521364526140.3524350138635.083159798160.1323171115420.1619303663970.3309034465790.0877216820882-0.06461404786430.0399164244205-0.3782332778270.00604717859614-0.0400567132670.0908688814736-0.01040549037820.04991885366050.2219188308180.03041330922560.23411691131856.32013257326.405354788717.4852765917
92.761732247470.2734476433070.07558877618936.754470414342.700828645795.721334909930.0468904726802-0.08226090478420.160581003426-0.0275797817867-0.06232084069520.162858124639-0.2951821930090.1559654116850.03368974609080.1751636663210.00979132214740.02189868614320.1837122920760.01085494428240.23770242372348.96570841873.0729632245723.0313525311
105.52493457362.52980491009-0.5648747506653.1171837469-1.590002197991.270464214340.259273028406-0.287500329059-0.301590331140.232963809355-0.10884824762-0.6833665224520.04779718333530.018908732376-0.1168645728390.209590682429-0.02319807892560.01765243329610.1754598173420.01265880665340.18311229298950.4950629696-5.6474834051226.587611523
114.184041848950.5588415348170.572504111913.32428150891-0.2601130772345.049655282850.0994011232296-0.189938299848-0.317406469750.183275027382-0.0466243233058-0.1520211505460.3120054357670.102004163748-0.03851720684410.1979957649480.004394915705180.03036029826780.1050525458380.02520294288640.23467791170649.3596241735-9.4291410926526.2068736997
123.30909959997-1.030827377412.081132884192.97834431146-3.45543687798.349527430010.2236139087920.0560752838349-0.0699715845415-0.02684520661890.1732906120910.406497793315-0.114325967776-0.293665472227-0.4286482746950.1891388229780.01761680584440.03434276267190.19306494285-0.02827318677790.32393215317740.68398320822.0213150265518.3792865769
134.12862957757-0.0827585987462-1.489766971563.459868595151.311785868545.80253292043-0.06915709134710.3836478963690.386411601975-0.2273662866290.308835574505-0.148444644874-0.0133358548347-0.0407320553706-0.2578819871110.166931560134-0.06040502139930.05469941205090.2129028901510.01718878182770.26662559005550.39966194424.430328287637.74675367885
146.23781507888-1.8334084056-0.3692333123889.23859913799-0.08276095514378.297428661650.2370341618450.9479802026650.372592333304-0.3245773245840.679406552947-0.100552885543-0.4631643310910.316182643177-0.7822317122160.227125525501-0.1161807006920.1191256475110.5591496999860.01746863820450.24628766862962.33887538023.121555290620.743516116473
153.42898207925-1.1895442281-0.0748464758415.374046648430.7081312614814.2925226827-0.1056997871920.6985363820870.220183522181-0.3300643171270.105069745374-0.263097738971-0.1694357949940.07057505265790.01453388708090.184237090388-0.03344817974180.05655603751040.2934742747510.03834253067420.22677630273756.36849915163.774413347357.65957687201
165.84185763803-1.86906810795-2.318044470818.56914992743-3.915145725483.6554539508-0.3682452752161.251713338320.250431776852-0.2411774809570.01121590532950.0856656474535-0.4347995686920.1561492053460.2127991691350.3241606059650.007029380065330.1195913735070.3236306972170.03251973951050.13495899367753.96600346237.163309056962.64428336995
174.04541940755-0.918408119539-4.167273768391.907278226531.026490174086.85216354930.3001923566310.1853857810390.495058037823-0.1454944117190.269338088287-0.122527492913-0.4285575255050.222961367836-0.5439383978790.171281341308-0.01670440840070.01629187188920.2597272377850.006540691712770.26766777221844.98115501142.8595233011911.2619873363
183.742813896380.2051541747310.030822976045.409758978360.5525930490593.18362667351-0.1734069780480.277451595198-0.231599665185-0.2820173369270.1736950414970.07748958504990.33218720876-0.327064170008-0.02571773524080.243772141315-0.05804267906760.03736748945790.1910540752940.03209591697980.16044553286526.76296062696.21914484983-14.4301392451
193.252093361280.511725828088-0.6504992052692.24236027611-0.6933694472612.01068187387-0.2018869486850.135970422671-0.03587952186260.02511392370280.211778332090.1479162949950.096629330631-0.263860841968-0.007532539690060.244228178364-0.0287638665510.03546085474830.201108046060.03380741929970.16726770859925.025593147213.3485057413-12.5147628064
203.354154983350.738212984461-0.4006608482195.325086408970.1962372520023.919393724350.067030783436-0.180672401859-0.09633493134990.328064397685-0.1803302137720.113694949710.06997286840940.05868965310160.08527191514820.1436232071590.009612992422180.02914922505140.174575657930.001035601731460.18751009109511.198804792715.966822409325.769799168
210.6660153503150.5110848704181.225881022457.45400137486-0.8631850820053.472104147250.03304391788730.05076028612590.371897509595-0.004080619520250.09065304293440.64894238387-0.103198186824-0.119223776422-0.130146808670.176884907870.04590486880340.05889537214230.170010543912-0.01582069269120.2300916739669.3066605553128.099038795625.2880893881
223.97165989057-0.7512152147370.8305635018162.793321533150.339608546962.455360018430.04128092860710.1930132650660.263125154892-0.0124228721702-0.141541431589-0.062067109966-0.0987374651375-0.0722981290220.09303547226250.220815437404-0.01139882962360.06492585369110.1705230949490.02943056517950.24735735177111.161907326131.631307521724.4209911167
234.87537014741-2.58659145106-0.2813986189744.387571386270.4764630450812.04904297883-0.113084258589-0.1900079725830.1002246004180.638262932760.104163956724-0.2575971078150.1651397765210.20839098437-0.01144527674960.294685472122-0.0462789913628-0.007790961659490.2428080386410.009719087013790.16659877426220.250883461716.471020942635.0955003119
244.02124875971-0.172555704931-2.531091717963.728152223530.1526061277755.235566818470.0610912964420.144408890272-0.0492796420394-0.136024552904-0.179670874856-0.382747339337-0.0003624611985210.2313565274920.1069237293120.1575924771350.0262359793699-0.01406391203340.2155974937380.04642126091050.18045745407524.815546730311.603590941219.0653878995
252.85844058905-4.95167510924-0.365059744849.283316973520.8542814900197.64439851949-0.2523715843010.254206312294-0.5369147124720.01210447547550.243738399039-0.04625388115580.9654946139380.3911471405940.05375156441850.3357334605730.01668049970710.005667965797160.2126062653270.05932433444530.34806013963322.85517699132.4463379978524.0247050329
265.6383018174.09640890684-0.7189068496664.100747724792.644910460949.01726431236-0.00162172795095-0.00153370355844-0.301989538463-0.02332617750760.2657304946570.3308762271990.0410371038793-0.21086835891-0.2300458133240.1626073198650.0541655789617-0.003490094979470.231567018230.03987912797470.28780483071514.401158960812.653198521213.2193821745
275.75477998169-2.454734294382.848650918821.86800189575-1.284856159382.48999238266-0.132226756315-0.0357159976753-0.588453068951-0.02255552051340.1285615301670.1489602007950.1618153797440.05810624411640.004609395407620.2515224653220.006130443191320.03735443764480.1879888179520.03521519551360.19913337869825.98983071376.4227971219423.0365376393
286.33106238959-3.42752096532-4.555195878486.119822047324.423306450087.62803808274-0.207252028197-0.1791719950940.07694570185360.2350313432450.0329130467603-0.2231497887720.1117758095090.1470455823080.1070166443490.240094277775-0.0231969706897-0.04242478050210.2104414649830.01476447750730.22027710701822.969685680816.83071210430.2943249503
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 24 )
2X-RAY DIFFRACTION2chain 'A' and (resid 25 through 42 )
3X-RAY DIFFRACTION3chain 'A' and (resid 43 through 60 )
4X-RAY DIFFRACTION4chain 'A' and (resid 61 through 104 )
5X-RAY DIFFRACTION5chain 'A' and (resid 105 through 128 )
6X-RAY DIFFRACTION6chain 'A' and (resid 129 through 172 )
7X-RAY DIFFRACTION7chain 'A' and (resid 173 through 220 )
8X-RAY DIFFRACTION8chain 'B' and (resid 2 through 24 )
9X-RAY DIFFRACTION9chain 'B' and (resid 25 through 42 )
10X-RAY DIFFRACTION10chain 'B' and (resid 43 through 60 )
11X-RAY DIFFRACTION11chain 'B' and (resid 61 through 104 )
12X-RAY DIFFRACTION12chain 'B' and (resid 105 through 118 )
13X-RAY DIFFRACTION13chain 'B' and (resid 119 through 144 )
14X-RAY DIFFRACTION14chain 'B' and (resid 145 through 154 )
15X-RAY DIFFRACTION15chain 'B' and (resid 155 through 197 )
16X-RAY DIFFRACTION16chain 'B' and (resid 198 through 207 )
17X-RAY DIFFRACTION17chain 'B' and (resid 208 through 220 )
18X-RAY DIFFRACTION18chain 'C' and (resid 2 through 42 )
19X-RAY DIFFRACTION19chain 'C' and (resid 43 through 220 )
20X-RAY DIFFRACTION20chain 'D' and (resid 3 through 42 )
21X-RAY DIFFRACTION21chain 'D' and (resid 43 through 60 )
22X-RAY DIFFRACTION22chain 'D' and (resid 61 through 104 )
23X-RAY DIFFRACTION23chain 'D' and (resid 105 through 128 )
24X-RAY DIFFRACTION24chain 'D' and (resid 129 through 172 )
25X-RAY DIFFRACTION25chain 'D' and (resid 173 through 186 )
26X-RAY DIFFRACTION26chain 'D' and (resid 187 through 197 )
27X-RAY DIFFRACTION27chain 'D' and (resid 198 through 207 )
28X-RAY DIFFRACTION28chain 'D' and (resid 208 through 220 )

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