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- PDB-8a4v: Crystal structure of human cathepsin L with covalently bound E-64 -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 8a4v
TitleCrystal structure of human cathepsin L with covalently bound E-64
ComponentsCathepsin L
KeywordsHYDROLASE / cystein protease / drug target / lysosome / virus cell entry / proteinase inhibitor
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 / fibronectin binding / protein autoprocessing / Collagen degradation / collagen catabolic process / serpin family protein binding / cysteine-type peptidase activity / Attachment and Entry / 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-E64 / DI(HYDROXYETHYL)ETHER / TRIETHYLENE GLYCOL / Procathepsin L
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.65 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)99,00417
Polymers96,6474
Non-polymers2,35713
Water14,376798
1
A: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,7344
Polymers24,1621
Non-polymers5733
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,7845
Polymers24,1621
Non-polymers6234
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,7784
Polymers24,1621
Non-polymers6173
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,7064
Polymers24,1621
Non-polymers5453
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)57.350, 62.750, 68.350
Angle α, β, γ (deg.)105.625, 93.316, 115.454
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: 24161.676 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 , 5 types, 811 molecules

#2: Chemical
ChemComp-E64 / N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE


Mass: 360.429 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C15H30N5O5 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C4H10O3
#4: Chemical ChemComp-DMS / DIMETHYL SULFOXIDE


Mass: 78.133 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H6OS / Comment: DMSO, precipitant*YM
#5: Chemical ChemComp-PGE / TRIETHYLENE GLYCOL


Mass: 150.173 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H14O4
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 798 / 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: 2.17 Å3/Da / Density % sol: 43.28 %
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: Oct 4, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 1.65→44.42 Å / Num. obs: 95327 / % possible obs: 97.57 % / Redundancy: 7 % / Biso Wilson estimate: 18.99 Å2 / CC1/2: 0.989 / CC star: 0.997 / Rmerge(I) obs: 0.3106 / Rpim(I) all: 0.1258 / Rrim(I) all: 0.3356 / Net I/σ(I): 5.97
Reflection shellResolution: 1.65→1.709 Å / Redundancy: 7.2 % / Rmerge(I) obs: 2.574 / Mean I/σ(I) obs: 1.15 / Num. unique obs: 9473 / CC1/2: 0.368 / CC star: 0.733 / Rpim(I) all: 1.026 / Rrim(I) all: 2.774 / % possible all: 96.99

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Processing

Software
NameVersionClassification
Cootmodel building
PHENIX1.18-3855_9999refinement
XDSdata reduction
XSCALEdata scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3OF9

3of9


Resolution: 1.65→44.42 Å / SU ML: 0.1929 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 22.061
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2029 2011 2.11 %
Rwork0.1612 93307 -
obs0.1621 95318 97.56 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 25.8 Å2
Refinement stepCycle: LAST / Resolution: 1.65→44.42 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6780 0 157 798 7735
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00977271
X-RAY DIFFRACTIONf_angle_d0.89029833
X-RAY DIFFRACTIONf_chiral_restr0.0546968
X-RAY DIFFRACTIONf_plane_restr0.00621323
X-RAY DIFFRACTIONf_dihedral_angle_d7.58621083
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.65-1.690.28921410.27086643X-RAY DIFFRACTION96.73
1.69-1.740.32031570.27046599X-RAY DIFFRACTION97.11
1.74-1.790.27971380.26166611X-RAY DIFFRACTION97.15
1.79-1.850.31651390.25096671X-RAY DIFFRACTION96.98
1.85-1.910.27541370.23936376X-RAY DIFFRACTION93.91
1.91-1.990.26041530.19736688X-RAY DIFFRACTION97.8
1.99-2.080.23561350.17186709X-RAY DIFFRACTION98.21
2.08-2.190.20591470.16126704X-RAY DIFFRACTION98.28
2.19-2.330.21191430.14786753X-RAY DIFFRACTION98.49
2.33-2.50.17551430.14476737X-RAY DIFFRACTION98.57
2.51-2.760.21521410.14496560X-RAY DIFFRACTION96.14
2.76-3.160.18581490.14076796X-RAY DIFFRACTION99.48
3.16-3.980.15651470.12576796X-RAY DIFFRACTION99.43
3.98-44.420.16231410.14436664X-RAY DIFFRACTION97.51
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)
13.178071445170.9888843787750.325054296923.103005243760.7816884842122.99243935924-0.01713243565720.009451442848890.0347497800139-0.06395561354610.0439827809199-0.158868464506-0.108401669968-0.0260790055872-0.02778471689940.1336694213410.0137377828660.002672641245490.126850086564-0.01897522117830.10572773759926.7168922202-12.0707786268-8.29079469186
25.385422087693.082813919472.400736270835.771055262692.024376235841.50696129436-0.09487648236660.1278170902120.11349575048-0.2396355546250.1025378088730.142343744004-0.051220291761-0.0749608886626-0.007153151596060.146742154408-0.002059563767250.01720416049480.164806768338-0.03042348303570.080705679853218.756607835-20.0133447507-15.7434982936
32.715754381940.1871938322581.300157226733.6663515574-0.007779444742946.089275363720.01294940879980.0117479347416-0.070242605414-0.08115997771360.02463974673710.01440628737020.0331399508138-0.328770894214-0.04384887141320.120412806217-0.03105331489515.09251411331E-50.144074484322-0.04247705821110.15257021587216.5731079898-22.3681596372-15.9541837688
41.950503321580.7351210557451.53513778572.089355947910.8067667907955.911723612050.247701623199-0.0507391515232-0.4176677122750.1787811569920.198447560043-0.556374494730.4639414516460.238874583605-0.4403129451640.1513523347620.0449667655832-0.04263609907050.182208609947-0.0519889842310.31985063776333.7034193233-21.1062007836-4.07190996769
51.161523171010.4999962181851.321869214441.560087956081.719973008773.488448550410.158925946618-0.378781418157-0.035682971980.224161260209-0.1498587832790.08244627330290.19655429352-0.684661966799-0.02194119590480.160329011935-0.0190596972289-0.00219964274160.2590709828370.00500534626220.16429389945924.6570557508-11.13258127217.68051377217
63.93826459052-0.1505592761231.179216536462.865545469671.394518715513.214036216010.0955095824179-0.335605056799-0.0009220081146480.175232248415-0.0557989160269-0.2008268934630.164938320891-0.227611864483-0.03209086777280.121445255165-0.04765820912210.005485113088050.1650167624260.0002593020640920.14219242228725.2591067566-13.0780922212.32334718267
73.31696473311-0.0250246724089-0.1808777233554.43061590710.3356056277442.362670772430.01224917134270.09527871801830.183563579398-0.1418535299150.0186092879933-0.135224645229-0.117502719751-0.02117314316920.01285803055920.08337084676420.004234824380160.01970479037960.134187518335-0.000475001336390.07467155795956.54389344056.4322396712917.4668682172
82.31157877432-0.579352909794-0.3380778353385.407784543454.002226687875.888707561850.0888876094085-0.05823110524890.03372863647610.0257172676578-0.1157774235960.0274350854854-0.0871260445586-0.1466342547890.05380987181410.1008261259090.004879170802420.01739315332240.1009460348250.02096087146260.10951175334149.72938031782.4005325167623.3696679644
92.184614911081.629186855860.5908759472692.926682999990.302836522771.808670242750.02129917523630.00674328725491-0.164384960630.02939713346620.0676839418771-0.1562483083940.1101177501520.0401627995024-0.09308071792150.1186872153190.0256105891722-0.00267513445060.1068996439730.02331537914230.13399874522847.8036704842-7.736834494224.0474295982
107.60272372612-1.00647118382-4.099957561454.15402232017-0.4295637983476.51228793062-0.0779091893332-0.192101903618-0.2303699131430.15748044812-0.0486936053119-0.1904157311370.1691931561910.1621586904090.1119510718350.1629476043450.0162231789892-0.06587168887990.1524175900110.03763566274390.15823681540653.9938476368-9.6646698011932.0538272866
112.341957510270.5366022242810.01007268898262.52050772071-2.027282954925.18483220968-0.0009742387790210.3266560901350.140800302144-0.117452598050.1948536979010.1730224604010.0241698959488-0.299821706683-0.2128565638410.08429039454180.04111327170320.005577904387550.1360730680610.001562183006860.14840290393542.43160720165.2661260421515.6443373501
123.91451934183-0.785282627257-0.8064218701332.790729722080.7434034766933.29141510050.05680363103960.48797147262-0.220410976003-0.245464630519-0.064967000067-0.1953259396830.134649540057-0.07455883175380.001159456761830.1361386742470.006840516056690.01532208461310.1567837765930.004320151457550.14222517903155.7237128857-1.627817764357.28212403611
132.83949250628-0.430016152616-0.286286133713.508949650221.121466878572.873064608940.01297992648890.509825142730.0917632463814-0.3593317280160.0789137978048-0.0400727655565-0.1465741218860.0413908867308-0.04499822265140.14241990565-0.01028953911670.002312976275440.206416656730.01249355912760.1198190333456.14881269035.978284735043.55905650962
142.30619544423.08950927183-2.986214586686.95267199556-2.934561383594.36758309401-0.0227737688327-0.127466434974-0.07261688790410.350520215909-0.0707964266661-0.121224849981-0.2596893523030.3577789062750.109207113070.192644469149-0.00497994345555-0.0002792547167480.1946307411410.001380701890280.18046303092365.49204466830.67994366289112.9297676526
155.55167922916-1.670365056573.901149432272.22367575519-2.921326292485.121036068640.03337268174540.6240372924890.0189460667653-0.12940020885-0.006682384381440.027442500831-0.1490571917060.331612656789-0.01816289665710.1756877313260.01298351956120.0430810714290.193808229574-0.008207231186690.13680609067654.28079754446.319325699342.763685245
166.24629547015-0.234343527244-5.329740793381.95796993276-0.01105323875766.657413622690.0835114023150.1817419500730.0440982015262-0.0956296412440.04300170049470.0172024997729-0.228756947377-0.0309712929367-0.1318135781120.1419783617570.0100209272627-0.01367558525460.1417089002050.01517285866930.15219118822445.40509836812.0565847861711.5921238414
174.165952387481.923785693971.182335829394.32777952890.4012355433753.239968787940.103138185096-0.0803185924469-0.1291940124170.0501001455953-0.101104449410.1158188571860.312820708005-0.367760193178-0.02524869997910.159892904208-0.01701253766990.05867609339230.1923226604840.007216506179590.12442690206523.38006613865.86059628035-12.2305215931
182.989947267782.096492279482.536282100843.873607835555.577544394338.2856360215-0.1115450675540.135748845979-0.186898013941-0.1241057890110.113175741816-0.008659991586380.03568232791420.0898405112636-0.01859673673720.186867033498-0.009445732538630.01762557659250.1542711185730.01267551596950.14959288118630.51707168259.51690196232-17.9515506205
193.443231293921.558988651310.3317033745845.12706713757-0.09329553900341.67478853267-0.0722770097287-0.005996792667490.1049674282280.118015801748-0.00662966385355-0.149848037989-0.1048733634680.1447619771780.07568827669370.143622412421-0.002223151746850.0007577391120530.1716913271430.009145116879040.10571804809736.563599028117.6004622667-15.5169803216
205.763037963450.303116494626-1.653750109953.79427153729-0.373433449567.3814445796-0.0994229002584-0.373932481142-0.3185516338730.137847446654-0.0648136351598-0.2890121562860.266316264360.5474787426220.08179349798970.1149261872610.0310832746334-0.02390349760620.2046799043660.02463623847990.17961560368244.465262138412.0488364031-11.8417081379
219.11563506781-3.412043821150.5059434923773.91789713429-1.851781187864.031292716850.2238683280490.9798774972620.448018414427-0.183412482744-0.231415830997-0.0592193151707-0.156656159564-0.213510009827-0.0008096708442920.215248006405-0.0402989665982-0.02028358823430.204715051754-0.006700141943470.14312284390227.52166982216.8522764178-23.4593660056
224.53891260219-4.63405973901-6.159451340594.746685213616.28651199718.359839650530.1225479877810.2974817928440.00805093113509-0.405542764768-0.001631901693740.271104235372-0.248237921131-0.603895956081-0.04142181739810.228500330888-0.0163208208585-0.005309747396970.342565074710.05443743479460.2304684395714.373121017512.5381082695-22.4508469841
232.890529506970.297452991873-0.4652576224392.079358620560.1884886289863.5068369989-0.0190244449486-0.03001591071060.04413831995230.181566001519-0.006779286700770.2456787122910.0251057002387-0.4672705837350.009567790199320.149195584878-0.010047783610.04204768146530.2145598041130.01172021516140.15575117608315.243602783112.5122068212-6.3024582047
246.66941034122-1.747943065472.243402735993.84122545772-2.612742439053.988185638390.1001724301230.0871941555503-0.134714576551-0.155129511070.1000848736780.4330195848850.0453557885797-0.535956227948-0.1716687941470.171927356247-0.02286888261940.03952644482520.254707945852-0.02052926673240.1618470022111.183486917113.7682188837-9.59892493013
258.0824805649-0.474094143593-4.779207056212.634986773550.1806820317238.186066161940.1270016901050.3729634713120.2418991622850.02543728637250.06848283570410.03238416010690.112406719334-0.417256230345-0.1794692959790.172462477858-0.00812939198481-0.01859554120520.1785954121460.05189997161010.1536391114320.930777718717.433800773-17.9352441267
262.553781650640.09929576673480.3375614961663.35869490168-1.657097421723.358033132470.104838456922-0.0308809014917-0.0425617618463-0.0367257727542-0.05766282968650.1883855272980.0700268928731-0.04606746544-0.07917965067690.1339500978510.03566745061920.01093151551010.108363587738-0.0310193196060.09578583179512.625421594311.907201971424.6717529825
275.783547633433.72328312913-4.723074400834.08118573689-4.276802944037.24191767611-0.03264635306850.00335592059692-0.1255958829130.0652227631812-0.10288540383-0.0916157838094-0.0272182626481-0.1057626987180.1434681623330.1652154771670.02201295970520.000531638040130.0963423595427-0.006961857290910.1325382691511.752338020620.081150633630.1587924667
282.918539985582.74347317385-0.2205161988642.97640700701-0.631832996860.72072722842-0.07384089683890.07241991245550.0156907845033-0.0814691385390.01960973625670.0755738024643-0.00725810344566-0.0456698196121-0.07086402239310.1679701402750.0276079511241-0.004825453923040.136549491729-0.01442207413860.17324654632910.481313806828.272287913826.427918665
294.24978115551-1.12509505061-1.578933453513.346383996641.955776513695.58884005439-0.05279873743030.08824645489690.06293398607760.0255421652567-0.0411254698439-0.0863919645154-0.09297237852660.1568670024890.09651865811090.1615871101980.00296942067552-0.02431946160820.08854152335520.01594426215380.16480533678919.473308227630.40896315428.2902669717
301.02757980024-0.579216068649-0.7827787711475.932558287992.42701570872.316768366710.09272284484330.1269056777090.154242494175-0.289253076669-0.05489518402370.297114932594-0.313527525665-0.0880810423114-0.06205602027970.1797051482770.0327239405867-0.01877736246570.1860397015230.00661589149760.2293907858986.4210026527832.740811488223.3275802387
315.864625391-2.755775927830.02504803161463.936616268460.3886571477080.796798538504-0.164400373708-0.2890687351560.1949074668670.473881321540.154987443915-0.298892006854-0.01247016979470.136753410909-0.006896755810660.2088972777960.00222744827891-0.02162784753910.164786312173-0.0007058200624610.085591634919621.070738920615.962743446535.4571041597
321.47181401432-0.092449583888-0.6743645799231.906812914170.2521866780382.79570037275-0.03155743769920.0780402385758-0.0695507314015-0.0295349167389-0.00417662992259-0.1059909097730.1386217219330.1651840441410.01081405272880.101615577690.0213774542081-0.005227206952660.1008723157620.0122899705250.12275234581522.91289889388.7088428020519.2890482916
332.63493154608-0.8781607453560.07830655554052.609039241570.9460778510671.1821893625-0.0801898841227-0.07815448641650.06812453890720.1938106570630.117996069903-0.142630471070.08421960166910.134531909531-0.02352558764980.1575414803620.007241586646980.0005883612570930.1111545379480.03028948047780.11469551912324.667339006111.435591850327.1608054969
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 1 through 42 )AA1 - 421 - 42
22chain 'A' and (resid 43 through 60 )AA43 - 6043 - 61
33chain 'A' and (resid 61 through 104 )AA61 - 10462 - 107
44chain 'A' and (resid 105 through 128 )AA105 - 128108 - 131
55chain 'A' and (resid 129 through 186 )AA129 - 186132 - 189
66chain 'A' and (resid 187 through 220 )AA187 - 220190 - 225
77chain 'B' and (resid 1 through 24 )BC1 - 241 - 24
88chain 'B' and (resid 25 through 42 )BC25 - 4225 - 42
99chain 'B' and (resid 43 through 80 )BC43 - 8043 - 80
1010chain 'B' and (resid 81 through 104 )BC81 - 10481 - 105
1111chain 'B' and (resid 105 through 128 )BC105 - 128106 - 130
1212chain 'B' and (resid 129 through 144 )BC129 - 144131 - 147
1313chain 'B' and (resid 145 through 186 )BC145 - 186148 - 189
1414chain 'B' and (resid 187 through 197 )BC187 - 197190 - 202
1515chain 'B' and (resid 198 through 207 )BC198 - 207203 - 213
1616chain 'B' and (resid 208 through 220 )BC208 - 220214 - 226
1717chain 'C' and (resid 1 through 24 )CE1 - 241 - 24
1818chain 'C' and (resid 25 through 42 )CE25 - 4225 - 42
1919chain 'C' and (resid 43 through 80 )CE43 - 8043 - 80
2020chain 'C' and (resid 81 through 104 )CE81 - 10481 - 105
2121chain 'C' and (resid 105 through 118 )CE105 - 118106 - 119
2222chain 'C' and (resid 119 through 129 )CE119 - 129120 - 130
2323chain 'C' and (resid 130 through 197 )CE130 - 197131 - 200
2424chain 'C' and (resid 198 through 207 )CE198 - 207201 - 211
2525chain 'C' and (resid 208 through 220 )CE208 - 220212 - 224
2626chain 'D' and (resid 1 through 24 )DH1 - 241 - 24
2727chain 'D' and (resid 25 through 42 )DH25 - 4225 - 42
2828chain 'D' and (resid 43 through 60 )DH43 - 6043 - 60
2929chain 'D' and (resid 61 through 80 )DH61 - 8061 - 80
3030chain 'D' and (resid 81 through 104 )DH81 - 10481 - 105
3131chain 'D' and (resid 105 through 128 )DH105 - 128106 - 129
3232chain 'D' and (resid 129 through 197 )DH129 - 197130 - 201
3333chain 'D' and (resid 198 through 220 )DH198 - 220202 - 226

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