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- PDB-7qkc: Crystal structure of human Cathepsin L after incubation with Sulf... -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 7qkc
TitleCrystal structure of human Cathepsin L after incubation with Sulfo-Calpeptin
ComponentsCathepsin L
KeywordsHYDROLASE / cathepsin / cystein protease / drug development / drug target / peptide-like inhibitor / lysosome / protein degradation / SARS-CoV-2 / COVID-19 / spike protein maturation
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 / proteoglycan binding / zymogen activation / Assembly of collagen fibrils and other multimeric structures / antigen processing and presentation / protein autoprocessing / Collagen degradation / collagen catabolic process / fibronectin binding / serpin family protein binding / collagen binding / Attachment and Entry / Degradation of the extracellular matrix / receptor-mediated endocytosis of virus by host cell / multivesicular body / endocytic vesicle lumen / MHC class II antigen presentation / cysteine-type peptidase activity / lysosomal lumen / proteolysis involved in protein catabolic process / Endosomal/Vacuolar pathway / antigen processing and presentation of exogenous peptide antigen via MHC class II / : / histone binding / adaptive immune response / Attachment and Entry / lysosome / 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 / symbiont entry into host cell / 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 proteinases / Cysteine peptidase, cysteine active site / Eukaryotic thiol (cysteine) proteases cysteine active site. / Cathepsin B; Chain A / Papain-like cysteine peptidase superfamily / Alpha-Beta Complex / Alpha Beta
Similarity search - Domain/homology
: / DI(HYDROXYETHYL)ETHER / Calpeptin / Procathepsin L
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.69 Å
AuthorsReinke, P.Y.A. / Falke, S. / Lieske, J. / Ewert, W. / Loboda, J. / Rahmani Mashhour, A. / Hauser, M. / Karnicar, K. / Usenik, A. / Lindic, N. ...Reinke, P.Y.A. / Falke, S. / Lieske, J. / Ewert, W. / Loboda, J. / Rahmani Mashhour, A. / Hauser, M. / Karnicar, K. / Usenik, A. / Lindic, N. / Lach, M. / Boehler, H. / Beck, T. / Cox, R. / Chapman, H.N. / Hinrichs, W. / Turk, D. / Guenther, S. / Meents, A.
Funding support Germany, Slovenia, 6items
OrganizationGrant numberCountry
Helmholtz AssociationFISCOV Germany
Helmholtz AssociationSFragX Germany
German Federal Ministry for Education and Research16GW0277 Germany
German Federal Ministry for Education and Research031B0405 Germany
Slovenian Research AgencyP1-0048 Slovenia
Slovenian Research AgencyIO-0048 Slovenia
CitationJournal: Commun Biol / Year: 2023
Title: Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Authors: Reinke, P.Y.A. / de Souza, E.E. / Gunther, S. / Falke, S. / Lieske, J. / Ewert, W. / Loboda, J. / Herrmann, A. / Rahmani Mashhour, A. / Karnicar, K. / Usenik, A. / Lindic, N. / Sekirnik, A. ...Authors: Reinke, P.Y.A. / de Souza, E.E. / Gunther, S. / Falke, S. / Lieske, J. / Ewert, W. / Loboda, J. / Herrmann, A. / Rahmani Mashhour, A. / Karnicar, K. / Usenik, A. / Lindic, N. / Sekirnik, A. / Botosso, V.F. / Santelli, G.M.M. / Kapronezai, J. / de Araujo, M.V. / Silva-Pereira, T.T. / Filho, A.F.S. / Tavares, M.S. / Florez-Alvarez, L. / de Oliveira, D.B.L. / Durigon, E.L. / Giaretta, P.R. / Heinemann, M.B. / Hauser, M. / Seychell, B. / Bohler, H. / Rut, W. / Drag, M. / Beck, T. / Cox, R. / Chapman, H.N. / Betzel, C. / Brehm, W. / Hinrichs, W. / Ebert, G. / Latham, S.L. / Guimaraes, A.M.S. / Turk, D. / Wrenger, C. / Meents, A.
History
DepositionDec 17, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 28, 2022Provider: repository / Type: Initial release
Revision 1.1Nov 1, 2023Group: Author supporting evidence / Data collection / Database references
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / citation_author / pdbx_audit_support
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 / _pdbx_audit_support.country
Revision 1.2Jan 31, 2024Group: Refinement description / Category: pdbx_initial_refinement_model
Revision 1.3Nov 13, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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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)98,84715
Polymers96,6474
Non-polymers2,20111
Water12,070670
1
A: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,7384
Polymers24,1621
Non-polymers5773
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,6323
Polymers24,1621
Non-polymers4712
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,8455
Polymers24,1621
Non-polymers6834
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,6323
Polymers24,1621
Non-polymers4712
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)57.050, 62.460, 67.540
Angle α, β, γ (deg.)105.323, 93.910, 115.390
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z

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Components

#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
#2: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C4H10O3
#3: Chemical
ChemComp-RN2 / Calpeptin


Type: Peptide-like / Class: Inhibitor / Mass: 364.479 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Formula: C20H32N2O4 / Feature type: SUBJECT OF INVESTIGATION / References: BIRD: PRD_002386
#4: Water ChemComp-HOH / water


Type: Peptide-like / Class: Inhibitor / Mass: 18.015 Da / Num. of mol.: 670 / Source method: isolated from a natural source / Formula: H2O / References: BIRD: PRD_002386
Has ligand of interestY
Has protein modificationY
Nonpolymer detailsThe bound form of calpeptin (RN2) in this entry was derived by incubation of Cathepsin L with the ...The bound form of calpeptin (RN2) in this entry was derived by incubation of Cathepsin L with the precursor Sulfo-Calpeptin, a modified form of calpeptin that is sulfonated at its C-terminus to mask the aldehyde group.

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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: 2.12 Å3/Da / Density % sol: 42.04 %
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: Jul 3, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 1.69→44.27 Å / Num. obs: 87205 / % possible obs: 98.06 % / Redundancy: 8.7 % / Biso Wilson estimate: 18.94 Å2 / CC1/2: 0.996 / CC star: 0.999 / Rmerge(I) obs: 0.1705 / Rpim(I) all: 0.0598 / Rrim(I) all: 0.1809 / Net I/σ(I): 9.33
Reflection shellResolution: 1.69→1.752 Å / Redundancy: 5.2 % / Rmerge(I) obs: 1.244 / Mean I/σ(I) obs: 1.57 / Num. unique obs: 7557 / CC1/2: 0.567 / CC star: 0.851 / Rpim(I) all: 0.579 / Rrim(I) all: 1.378 / % possible all: 83.93

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Processing

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

3of9


Resolution: 1.69→44.27 Å / SU ML: 0.1896 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 19.2026 / Stereochemistry target values: GeoStd + Monomer Library
RfactorNum. reflection% reflection
Rfree0.1787 2001 2.3 %
Rwork0.146 85086 -
obs0.1467 87087 98.06 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 29.81 Å2
Refinement stepCycle: LAST / Resolution: 1.69→44.27 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6723 0 153 670 7546
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00877159
X-RAY DIFFRACTIONf_angle_d0.96999668
X-RAY DIFFRACTIONf_chiral_restr0.0563947
X-RAY DIFFRACTIONf_plane_restr0.00671314
X-RAY DIFFRACTIONf_dihedral_angle_d16.99914243
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.69-1.730.31921170.2884913X-RAY DIFFRACTION78.95
1.73-1.780.29931520.23546040X-RAY DIFFRACTION97.3
1.78-1.830.24911370.19616151X-RAY DIFFRACTION99.1
1.83-1.890.23681470.17486145X-RAY DIFFRACTION99.94
1.89-1.960.19181490.15966180X-RAY DIFFRACTION99.89
1.96-2.040.16341450.14046228X-RAY DIFFRACTION99.91
2.04-2.130.18181360.13686184X-RAY DIFFRACTION99.79
2.13-2.240.19341470.13816156X-RAY DIFFRACTION99.68
2.24-2.380.15971500.13216215X-RAY DIFFRACTION99.97
2.38-2.570.17581400.13446173X-RAY DIFFRACTION99.94
2.57-2.830.17631470.13576211X-RAY DIFFRACTION99.97
2.83-3.230.17381420.14686140X-RAY DIFFRACTION99.37
3.23-4.080.1511470.12966200X-RAY DIFFRACTION99.91
4.08-44.270.16251450.13916150X-RAY DIFFRACTION99.29
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)
12.6676347108-0.410385233320.3636489439021.911096162370.1550610308151.23380185914-0.088717329873-0.03471953517670.159950588249-0.02383109418050.077875683354-0.121360716562-0.1148971926950.05685920335670.01358968422050.21269005975-0.02706049992310.04518510944870.227730862123-0.0647994929970.17832694370726.0994037005-9.00793977513-5.51258172033
22.769601836751.1855852457-0.7765977057481.45436160131-0.9466546261451.88925676627-0.1002396858110.0158605654421-0.153805338745-0.2041091398610.111176647747-0.2847234506940.04368546795360.208107408663-0.04133698458780.21942620987-0.04890895103670.04381058823770.244578414101-0.0871379421630.20853708959426.3934810788-16.4592481838-12.0065260499
32.044603318210.3854873513950.9792308372541.297227145050.6325817344040.7630024869630.03007657825940.06028414281870.03623951679-0.1547569096270.1150407655110.0387989571559-0.0596282296699-0.0191891011548-0.08794370975430.252956018689-0.04946162500260.05400049008570.235950960164-0.05609137660190.18645982978218.6783550716-19.861255631-15.6481594586
41.560845216940.5940948563820.6307626065382.291568507270.8050365414712.512779309580.01265071291250.083948531711-0.135462597623-0.1891714252570.123153584478-0.05649758822540.00246349712567-0.135637008742-0.1206151131440.201344509225-0.04554043309370.02394478310960.188916824684-0.04658964659370.16991454557316.1803720517-22.9036086331-15.656315005
50.7110411443811.130460289830.8149523773021.753745521641.294920261233.622650457680.1372500446170.118638372943-0.5362371346480.1712711915710.286719836293-0.5796059956760.3631519770160.134892085416-0.4615507683530.2309218399990.0313815526084-0.01625855072550.217934133802-0.0789910055180.36821714797633.1900213295-21.326657979-3.96699886684
60.8180767532140.3484887612891.193398076681.145103448781.514211836442.856537575820.118006891321-0.215652883318-0.09528824612220.179256333692-0.06671244542040.006696153930560.179525967108-0.420830300258-0.05376431663320.188257198398-0.02688111244590.004066040550950.245516983307-0.001318129660680.17987319778224.1671865251-11.17087734557.56426084495
72.409684457110.02865811475290.5769383634461.711040446470.8167482867131.754289327110.0721681902577-0.150705983826-0.1096841608560.1008095882880.0118443437263-0.2216397257040.108003965257-0.081465384871-0.0827526456640.189999337502-0.0389686069861-0.001962970472570.167180899381-0.01106440533160.19972116557424.5602832467-12.90095308342.63133863934
82.797122802890.188742750386-0.3806056920252.39628109479-0.0574402552591.735271178340.03428563779640.1009800827610.182999507827-0.11032466066-0.0132203024952-0.0301192438527-0.0793896949184-0.0193928372105-0.01484762944720.1465216466160.0015804037768-0.002303382078960.162529984825-0.004998418494790.15853640549455.95768214456.4987169705817.1641837732
91.143337818670.468422095936-0.06697268083392.187047316390.7152792517441.622089216230.0243766393125-0.0254399142092-0.0119224012593-0.06933061669560.02988625147780.0344958231263-0.09812145203450.01027109537230.02117000503210.1125309620210.0152860154085-0.00136254214980.08924246933840.006959343626160.11780312463149.12746782672.4914388206322.9055962231
101.93708713260.653275755050.1289717216261.5949099694-0.6586462985660.9755908000310.0697947207701-0.0666407446099-0.3141640571780.06872476916460.00610485869326-0.1276679246290.2238425617780.00326435740624-0.08422736373320.1679552221130.0270945951137-0.01030113849310.1271070504210.01353724861370.20063529339147.2214867789-7.7075838748323.6703813215
112.453760466060.137307654272-0.5751710506212.03597110596-0.5086828302041.99314643025-0.0192307858748-0.234465179008-0.359821570940.319741173938-0.0940086229685-0.428192139160.248042986080.1658474482050.07061619898640.2371372884970.020663647063-0.0543793913290.1720427165230.04726766007830.25991962777253.3534303495-9.6332230452931.6954914003
121.968464646110.210277128973-0.06375134617511.48031574759-0.3950290374511.496803737370.01354792372190.3379798561790.113122108285-0.05783804177040.1555635948010.0907613453904-0.0867966611516-0.243705991884-0.1695601096720.1340826459530.0272958600975-0.01836317407920.1900850201260.02329085301710.16339469481441.9050930125.4911386023914.6302938867
132.054786128530.077303929437-0.6235395544480.969200455243-0.110684452942.06829045167-0.1058650919690.48161456521-0.205711875067-0.1660369205760.0665635650367-0.1366468056210.09342206876340.1151660684110.008534041217020.152764662831-0.0007086459063270.02050260513550.264809490253-0.03566402317690.17687453302954.4275226746-1.35266358517.1377766098
142.03902962198-0.2589482842020.2360098258792.838124814480.2354230250032.18455686078-0.02166197790860.5267206613330.0266225519673-0.02457417202990.230932845493-0.0430070186465-0.08430074782830.25466508341-0.1749425845230.155423943733-0.03045773980650.04242250523570.340556521844-0.05417058396570.19249524338262.10874273622.187313078190.887241777875
152.18303036533-0.2470066567240.03049773435172.681381902420.5941759221652.459275892730.01616121490680.77464998956-0.0400905987563-0.4354404122240.0962764517084-0.0631760156411-0.08561616235440.0270480840587-0.09757941262640.174268103379-0.005666168924290.0166273020120.3181388416110.01071064107150.16417891567953.08730330975.331547012374.9844035982
163.098128337250.956239195051-0.992649455965.07494034443-0.5480348502533.900947615010.09720117653540.358675825713-0.1101695766480.115435830049-0.0938960817713-0.121878447766-0.1591894218070.41350368523-0.03095609346540.1480714387920.000340488243164-0.01303874099620.2370513386-0.02140939194050.17508329991564.19982519070.15130253571512.8999198048
172.49011387707-0.7349965141221.246373925041.42315604898-0.8417289388791.79965179299-0.07509734144780.642884050966-0.0548042227315-0.1078133184960.1068206557280.00969734097748-0.1785135965060.172373078628-0.0292713276410.177896536111-0.004474841881660.01295989116240.3042298394930.01029978198190.14384050986653.62854664266.31324143512.52071074886
181.684683851630.116720642303-0.5462308331551.1236682153-0.2606154479612.78586150744-0.06078865731970.252490055771-0.067353057349-0.04857157845310.01675498521350.06224656559410.00629672917883-0.0625520581343-0.005977870996380.1437212341240.000500403326398-0.01143086640560.2002873743890.01144017286830.16470561080144.80681558122.0478214224711.3202428245
191.812813922310.0764497284526-0.7019849468541.80156190535-0.3804474702811.91662682225-0.1212875817990.272653149016-0.173100913899-0.04659491682190.1700047784930.1301653665170.194972903772-0.396642836418-0.04398644952460.303527703233-0.09332344566940.02740901867070.304364146360.01015116398830.18711972185823.37009995335.36314042749-11.9920802267
201.08097079440.0435418012086-0.03384549564122.299249716230.5437134414641.79339745052-0.1980332117120.223253962851-0.114521806439-0.1718019081380.1166645163790.05593811413530.218822396876-0.05769686938470.05713992738030.241859211801-0.05224371541950.02951907195010.224536672565-0.009905449813930.16462524495930.23730919118.72639833506-18.5842375613
212.316172227160.851585266225-0.6236710071871.73410316569-1.142368868762.09582077109-0.06443778464330.1202564234240.07347478692110.01200294948070.00731017800814-0.11437555335-0.04700713391740.09585196527790.06840677503220.195125592632-0.0278590014013-0.003301557039850.192439943878-0.002155152955690.14453449230736.125677690317.1549233246-15.4826661218
222.433333145670.340341126451-0.4005992362162.19278761863-0.4906967743162.609590709370.0247608268826-0.262520996042-0.1323364634080.160546504561-0.0142036483423-0.2535836636420.0259003236870.492318458799-0.04913278408160.1899483440412.46067406371E-5-0.01110623005670.2698118555110.005430566745550.22363511510243.985405909811.7151857675-11.7225742514
231.296391780540.467795467168-0.8382913133071.341676729790.07337475562751.78493557901-0.1489630468880.5401215846520.253153516926-0.1190584913560.2792299704480.22907956998-0.00505966755651-0.546038274879-0.1226265454640.279625559502-0.0356444843007-0.01655271315560.4349559211270.1143876953810.22492591177821.485383323914.5807224078-23.0540912237
240.8777354757340.188694665316-0.2604831851970.98968007242-0.1652595431611.515573102310.0863314652150.2626551055830.322511158060.2307769424110.1059084077880.256401560114-0.022355756353-0.75140594972-0.1392685804820.271372854882-0.01697478613890.06609343172510.360236107480.04753032614870.25756134398115.650476857614.6879550487-4.18516263415
252.31488490960.6457941121760.2500851448792.585220708350.5281541941.634253049330.04811773379230.1883817253160.4182457382490.2972911482440.1119705223220.740601589032-0.140287603794-0.953239560806-0.07839025501280.2699626276060.003262591534810.08093893120150.5235401313320.116372125740.33070304208512.984662143513.2606387667-10.7321888432
261.991067101540.355242965814-0.7055516201491.38963678052-0.196027253871.916378447160.02294653542410.2504816251930.147324204460.04067394331870.1551366469010.357658026266-0.000997685639592-0.611332329299-0.1234344410190.215665113722-0.00868249301410.02526570824150.3271897210630.06603792311920.23643282966217.817254243412.8117509439-9.91013705668
272.14267159416-0.1115928864460.4786108760061.223533088230.1270540722941.692609354330.0806207099681-0.0789216262154-0.0871491493131-0.0439465195611-0.03704461077240.1204528585750.1810000386840.00229894495112-0.02040290036840.152864416970.02254069863550.005142413173310.132715791825-0.008422531627420.1405154819812.12185722211.900827826124.2800342148
282.604228322770.975389827663-0.9745148400061.60741564682-0.6829364818392.170310648380.025946742674-0.1319670121570.08070887478050.128954158115-0.07460749009330.145904710894-0.00470450252792-0.0938788786430.05743494179710.1974845071810.009483640675180.02775653517240.13371099887-0.006952162869840.18711391888811.300130974320.028998509829.7461885478
291.790545802670.334723944813-0.04649188362982.58436957024-0.02791399888681.268716680720.01900890042050.0715360642370.278966184985-0.00159476826614-0.04744646695140.187465333447-0.126421306645-0.101488000650.0130103379550.1949877588510.02395037889060.004869729715630.133630526089-0.007165726754050.23063127027411.010602509130.470376449325.556742518
302.33880455820.0575884542940.09848376176321.505145501360.2278070264091.15503465232-0.0363031556717-0.1536403432630.1311059989170.351019023110.0288185941604-0.205425395650.03756254897680.108303167038-0.00655524948860.226455356848-0.006431506303-0.01192309120640.176489401677-0.002831657501630.15298359449220.601014380115.860068048635.0661877433
311.29124472549-0.0495038467126-0.281035232082.387458600070.1727898532172.390759146110.03013514366190.0744759499031-0.0174199944371-0.0380942669647-0.0412216809862-0.1445852221390.086173949750.0937934159054-0.0009668590618180.1076423220460.01649187111-0.008100476858260.1208283741750.009075320578510.1362983979122.45474457118.6701082492918.954658912
321.1262943018-0.3160700668430.1231583917191.035145870950.07138855121380.7487065885220.0490227889165-0.0728256586150.04625458761270.0858323603937-0.0410222735794-0.06886481632040.02964910600170.0752043623296-0.01282635345230.1815968183030.000222558178718-0.01016259006420.1383071217240.005434912509820.18023454916524.549889244810.981661090326.3328802999
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 186 )
7X-RAY DIFFRACTION7chain 'A' and (resid 187 through 220 )
8X-RAY DIFFRACTION8chain 'B' and (resid 1 through 24 )
9X-RAY DIFFRACTION9chain 'B' and (resid 25 through 42 )
10X-RAY DIFFRACTION10chain 'B' and (resid 43 through 80 )
11X-RAY DIFFRACTION11chain 'B' and (resid 81 through 104 )
12X-RAY DIFFRACTION12chain 'B' and (resid 105 through 128 )
13X-RAY DIFFRACTION13chain 'B' and (resid 129 through 144 )
14X-RAY DIFFRACTION14chain 'B' and (resid 145 through 154 )
15X-RAY DIFFRACTION15chain 'B' and (resid 155 through 186 )
16X-RAY DIFFRACTION16chain 'B' and (resid 187 through 197 )
17X-RAY DIFFRACTION17chain 'B' and (resid 198 through 207 )
18X-RAY DIFFRACTION18chain 'B' and (resid 208 through 220 )
19X-RAY DIFFRACTION19chain 'C' and (resid 2 through 24 )
20X-RAY DIFFRACTION20chain 'C' and (resid 25 through 42 )
21X-RAY DIFFRACTION21chain 'C' and (resid 43 through 80 )
22X-RAY DIFFRACTION22chain 'C' and (resid 81 through 104 )
23X-RAY DIFFRACTION23chain 'C' and (resid 105 through 128 )
24X-RAY DIFFRACTION24chain 'C' and (resid 129 through 154 )
25X-RAY DIFFRACTION25chain 'C' and (resid 155 through 186 )
26X-RAY DIFFRACTION26chain 'C' and (resid 187 through 220 )
27X-RAY DIFFRACTION27chain 'D' and (resid 1 through 24 )
28X-RAY DIFFRACTION28chain 'D' and (resid 25 through 42 )
29X-RAY DIFFRACTION29chain 'D' and (resid 43 through 104 )
30X-RAY DIFFRACTION30chain 'D' and (resid 105 through 128 )
31X-RAY DIFFRACTION31chain 'D' and (resid 129 through 197 )
32X-RAY DIFFRACTION32chain 'D' and (resid 198 through 220 )

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