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- PDB-7qkb: Crystal structure of human Cathepsin L in complex with covalently... -

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Basic information

Entry
Database: PDB / ID: 7qkb
TitleCrystal structure of human Cathepsin L in complex with covalently bound GC376
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 / 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 / Collagen degradation / protein autoprocessing / fibronectin binding / collagen catabolic process / serpin family protein binding / cysteine-type peptidase activity / endocytic vesicle lumen / Attachment and Entry / 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 / immune response / symbiont entry into host cell / 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
DI(HYDROXYETHYL)ETHER / TRIETHYLENE GLYCOL / Chem-UED / Procathepsin L
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.8 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
Citation
Journal: 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.
#1: Journal: Acta Crystallogr D Biol Crystallogr / Year: 2010
Title: PHENIX: a comprehensive Python-based system for macromolecular structure solution.
Authors: Adams, P.D. / Afonine, P.V. / Bunkoczi, G. / Chen, V.B. / Davis, I.W. / Echols, N. / Headd, J.J. / Hung, L.W. / Kapral, G.J. / Grosse-Kunstleve, R.W. / McCoy, A.J. / Moriarty, N.W. / ...Authors: Adams, P.D. / Afonine, P.V. / Bunkoczi, G. / Chen, V.B. / Davis, I.W. / Echols, N. / Headd, J.J. / Hung, L.W. / Kapral, G.J. / Grosse-Kunstleve, R.W. / McCoy, A.J. / Moriarty, N.W. / Oeffner, R. / Read, R.J. / Richardson, D.C. / Richardson, J.S. / Terwilliger, T.C. / Zwart, P.H.
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 1.3Oct 23, 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)99,91624
Polymers96,6474
Non-polymers3,26920
Water4,900272
1
A: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,9887
Polymers24,1621
Non-polymers8266
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,0597
Polymers24,1621
Non-polymers8976
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,9976
Polymers24,1621
Non-polymers8355
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,8724
Polymers24,1621
Non-polymers7113
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)57.290, 62.450, 67.820
Angle α, β, γ (deg.)105.306, 93.523, 115.929
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 , 8 types, 292 molecules

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


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


Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#4: Chemical ChemComp-PGE / TRIETHYLENE GLYCOL


Mass: 150.173 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H14O4
#5: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#6: Chemical
ChemComp-UED / N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide / GC373 bound form, GC376 bound form


Mass: 405.488 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C21H31N3O5 / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical ChemComp-PG4 / TETRAETHYLENE GLYCOL


Mass: 194.226 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C8H18O5 / Comment: precipitant*YM
#8: Chemical ChemComp-P6G / HEXAETHYLENE GLYCOL / POLYETHYLENE GLYCOL PEG400


Mass: 282.331 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C12H26O7 / Comment: precipitant*YM
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 272 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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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: 2.13 Å3/Da / Density % sol: 42.31 %
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 7, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 1.8→44.25 Å / Num. obs: 67386 / % possible obs: 90.98 % / Redundancy: 5 % / Biso Wilson estimate: 41.87 Å2 / CC1/2: 0.994 / CC star: 0.998 / Rmerge(I) obs: 0.1346 / Rpim(I) all: 0.05975 / Rrim(I) all: 0.1476 / Net I/σ(I): 9.62
Reflection shellResolution: 1.8→1.864 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.9518 / Mean I/σ(I) obs: 1.99 / Num. unique obs: 6082 / CC1/2: 0.73 / CC star: 0.919 / Rpim(I) all: 0.5693 / Rrim(I) all: 1.115 / % possible all: 81.98

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Processing

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

3of9


Resolution: 1.8→44.25 Å / SU ML: 0.2157 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 25.6485
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.203 1980 2.94 %
Rwork0.1691 65406 -
obs0.1701 67386 90.57 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 52.57 Å2
Refinement stepCycle: LAST / Resolution: 1.8→44.25 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6691 0 222 272 7185
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00637169
X-RAY DIFFRACTIONf_angle_d0.6529651
X-RAY DIFFRACTIONf_chiral_restr0.0487943
X-RAY DIFFRACTIONf_plane_restr0.00441308
X-RAY DIFFRACTIONf_dihedral_angle_d20.38732685
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.8-1.840.38621080.31253891X-RAY DIFFRACTION75.03
1.84-1.890.32621420.27724212X-RAY DIFFRACTION82.12
1.89-1.950.31621350.25424671X-RAY DIFFRACTION90.61
1.95-2.010.2431520.21814814X-RAY DIFFRACTION93.72
2.01-2.080.22871490.20134830X-RAY DIFFRACTION93.24
2.08-2.170.22791350.19284799X-RAY DIFFRACTION92.99
2.17-2.260.231470.18664805X-RAY DIFFRACTION92.79
2.26-2.380.23311380.18314730X-RAY DIFFRACTION91.94
2.38-2.530.19891510.18194669X-RAY DIFFRACTION90.74
2.53-2.730.26511230.18754465X-RAY DIFFRACTION86.03
2.73-30.23191500.18664934X-RAY DIFFRACTION96.36
3-3.440.22071470.17234965X-RAY DIFFRACTION95.82
3.44-4.330.15831550.14384835X-RAY DIFFRACTION94.04
4.33-44.250.18271480.15064786X-RAY DIFFRACTION92.73
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)
18.188402246520.6374696839142.414494904232.70215388322-0.01929970041952.25710340411-0.297234668534-0.1447468984980.4964259405-0.04006548056660.121302860027-0.0561906110112-0.0974466610470.05996968322260.2084501035520.492248385172-0.006871310969280.0830985703150.469901773147-0.1406446707730.36338937336226.1540622553-8.96494194695-5.50209626145
24.700448464165.82035905742-5.396212270947.71622637793-5.748790083377.64463433804-0.130102500778-0.148417696182-0.130383100694-0.05363426821470.0783083589737-0.2508088354490.286343407320.5073142138120.0890963147980.433350045813-0.04651465539870.05454194126840.47751487473-0.1115505631530.42422321335426.4474364715-16.357904278-12.057068821
33.588940540161.385788814540.8956100097054.124605474060.2887055150885.386981678230.0705167999658-0.05320354540940.0146466235135-0.181663959240.04352653225630.1535814659420.0771036246212-0.352868155051-0.09741979638840.433825465544-0.04995981509310.05499924098860.374985690456-0.06505013510660.37358601916516.7378624663-21.9525704589-15.6966461545
41.149899130520.03125908042952.958548805193.00090375705-0.05150704772319.922715297030.09384578210760.17278294645-0.3533703102480.1842849846660.299080572984-0.3020994286260.337020336360.242237763106-0.4521147311460.4016889793730.03170722037650.09150470395740.456992413999-0.08267815412020.54894611586533.2629592354-21.2720742138-3.98075728447
51.521369791270.5575800480960.3311528788381.795584661571.361725060733.641332630830.0108802595913-0.227317227886-0.16685629310.2325938026530.0453730530845-0.09359389148410.1690108088-0.151149701483-0.05795955319920.373655903871-0.02331453406160.01775398208610.408660556557-0.008679365005420.36105257091724.3528055548-11.80280873255.787334387
66.070752644530.305603439323-0.221931577028.13816329366-0.7522249326326.515018715610.04820487271950.00670022298490.2790847983820.18221394551-0.108432274898-0.0520166233011-0.2293607298060.1947282311770.02589720031910.2528893135023.23862186148E-5-0.0007793850200940.332809756839-0.01799942808690.29427029474956.72735386045.671992717217.7220724577
73.045157196352.8424457606-0.0006375065268227.55121161621.735076661691.43946059257-0.0209221390752-0.255301224163-0.1192353292110.5956515208030.133787145512-0.166434991560.02473687972960.0162056752683-0.1008633235570.4142152942670.0642967177637-0.03250385444140.373726138647-0.01351064157760.36094853677250.218861251-1.3430790483924.9812209294
85.807686252594.33348861938-1.82032085254.98367796041-1.655785950999.79641545861-0.07021581556260.489770855989-0.391171260177-0.3298982807270.276598644024-0.03027387641840.429749350655-0.382991651701-0.2071879793940.3331110541460.0335626442741-0.01452917414450.325502298961-0.02131390774940.38095727082344.7911284013-9.2702469450520.8974738795
92.74212160918-0.569195799758-4.184873837572.950177742780.403612626747.454794191580.0147616380335-0.408234874605-0.5118162002840.263796038167-0.117150090041-0.1498435962580.3668398774490.6671910656240.2109418460160.485356213870.0805014974193-0.07308810340290.3567674544620.0370310664820.47207655743553.9891102829-9.2323779830931.8008276738
102.1527950079-0.6392443515490.6424313646363.20475382759-2.15572445265.16284259976-0.07177162488360.2224605752420.0574314576786-0.04635656338070.137905391235-0.0134612545367-0.128858232834-0.247982662438-0.1224183937290.3266906553180.04536160342290.01649216659880.402694506218-0.03187103839730.44035400325242.08777208935.5854109799714.6781638203
115.8302855348-1.27099660891-2.186808335525.587430008180.9387651885725.7159817540.02589477965750.952411591880.0090649934173-0.6200800427160.00490658846487-0.1315782106690.001225682597150.0491498083861-0.05494767560430.317416472124-0.00463133660610.007722952961330.476049742831-0.04384152057990.32995046589555.40775221392.937697782074.48612915465
129.405509371745.62227680547-1.81161602273.57140120623-0.7375297800392.17206009335-0.1391829366160.764418337253-0.0926392039150.1717128586470.253520984793-0.490115631916-0.5535122338750.568764245841-0.2924058529290.409332052103-0.008124058468350.03544654711840.493008115886-0.05843327869620.47634326812464.50937603410.15514165110212.6725420182
138.04504856446-0.5789998255358.384566410113.43629191722-0.6439007497498.61519589188-0.2094755427480.8156974884450.0912715391805-0.2010415563620.0802949151215-0.101807915288-0.4377751657120.5656660027890.1291603336150.5141037783090.04414101329320.1585287348950.5538705410380.02217264802030.44420199770953.68740789356.399361810032.31397628796
146.65701410325-1.35397062553-4.63539137052.255610159830.5741397295293.60361862542-0.3324179882870.126064646207-0.2738202348310.151431989536-0.07796541431620.117808216050.1540646134810.01681798078010.3746118361210.383561328440.0106077311073-0.01022177289630.410499456947-0.02866494821360.43906959671444.95909743262.1646528641211.3147000437
156.146126153172.493167289262.087656591467.919034645652.463600128287.53238483719-0.1653574437120.476680621517-0.180867190377-0.5007150183840.2133160698930.1501102116370.422349938585-0.694085496663-0.0561380668170.523062068205-0.1486274400860.08949093978190.4860367564290.03877311248840.29581355755723.0022069735.16654716417-12.2273627895
164.364202173791.169860074681.136983590977.974858857957.831286923739.91697273325-0.1081256036750.395639750795-0.286879768942-0.4774689260970.0749833237509-0.08036351825540.344753382956-0.40773713770.002784607900830.543380293551-0.08215830174990.05439196471040.4260805864390.02444345540820.34191011186929.73275352218.8233304802-18.2421469325
176.060717795620.163120711078-0.1546365028916.21929108385-0.08584912822014.45855479196-0.1356058676950.00595212655195-0.203041043925-0.03107745623050.0732692336174-0.3264449669260.1356247763970.2710928299830.05824928226420.417484780099-0.03748434693660.02836613099340.381725074802-0.00444176087960.32150245504738.891203322914.6368219469-14.2058827533
187.943119055010.735619767378-1.871205505412.62199749036-0.4698170450114.3069858371-0.5053744769870.8887943485190.583217340853-0.4037041409950.5459583189070.2655268813730.0893703447745-0.83714172363-0.05042097796980.703527099071-0.0922463092669-0.05728185522370.6761525030550.0725696962980.33571978800920.982341702814.3281134552-23.467086382
194.195012668440.967416225257-0.1692481718193.496818758660.04955460728556.33411753013-0.113157016780.3230266840940.2567256777430.03521117257650.2169138059490.511542331484-0.0876968709669-1.14751102302-0.07684716059930.41105792376-0.008917344692780.04232762552950.6023976540530.06782458361550.40994697722615.667085116712.7711277378-6.57461363528
204.639061335150.519562968629-3.120807105954.20105576809-1.617698809566.15139194130.04541803688071.034554460280.535544511293-0.06773806543310.2856273738320.482933053896-0.174566892167-1.82745373036-0.2655566041850.502692941195-0.0291499153164-0.0529711096310.8855563244780.1180137988630.43636880214514.533217301715.5003017072-14.408076315
213.05953859811-1.22272072842.199743642536.88923098168-3.676017532663.615169400840.198664200718-0.154548785252-0.0673667111895-0.03407210428070.07342609669940.6853962644450.171138082683-0.197992463446-0.3135770436820.4231956040550.03888907102060.0599064760380.397528092504-0.05851845732390.36570233637612.176509460511.960284246724.2106689473
222.655257452242.07401045718-0.1881182312076.08715634757-1.192439232063.15248395966-0.0176870319265-0.05914690694520.2416965552770.283730868011-0.016102499080.083477721105-0.237279707037-0.1339352823850.02418762233560.4138883914550.06846284994550.01568725300840.369534033678-0.03664163532660.44145329258313.760476625526.184725546427.9943532921
235.26670392662-2.94765118774-3.198535536088.881209684114.435745235216.535531688530.3307169036150.3546401571210.59801419792-0.190706002215-0.2635860930290.47398728877-0.631487524125-0.527768022875-0.1014231471330.4440253404680.0267092101815-0.02565800476980.3650404038250.009008690817240.5922606880625.8205579833532.465912625222.9303855558
246.83228823375-1.016368030631.544888540432.706797596380.1307326918291.78401195252-0.118013568894-0.2522615722470.3086498407620.4971515812720.107844542134-0.351073232518-0.0559138806330.01781126978060.01875985034260.549284265605-0.007782842115780.02890910418470.455721544202-0.02975401459720.35420571650520.117734611816.262466726535.3933705504
252.36043457663-0.627501758726-0.1120759827452.60136753688-0.2596990041392.068515552720.0269551867120.122504639190.04348870247510.0503145114649-0.0748230035839-0.1613025588450.1079495174410.1770283801780.04862879160540.3818294816320.01778243691280.02222428223930.3374552504710.0004148912373150.34014906774623.21525633589.2280319573821.0676470217
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 24 )AA1 - 241 - 24
22chain 'A' and (resid 25 through 42 )AA25 - 4225 - 42
33chain 'A' and (resid 43 through 104 )AA43 - 10443 - 105
44chain 'A' and (resid 105 through 128 )AA105 - 128106 - 129
55chain 'A' and (resid 129 through 220 )AA129 - 220130 - 222
66chain 'B' and (resid 3 through 24 )BD3 - 241 - 22
77chain 'B' and (resid 25 through 60 )BD25 - 6023 - 58
88chain 'B' and (resid 61 through 80 )BD61 - 8059 - 78
99chain 'B' and (resid 81 through 104 )BD81 - 10479 - 102
1010chain 'B' and (resid 105 through 128 )BD105 - 128103 - 126
1111chain 'B' and (resid 129 through 186 )BD129 - 186127 - 180
1212chain 'B' and (resid 187 through 197 )BD187 - 197181 - 191
1313chain 'B' and (resid 198 through 207 )BD198 - 207192 - 202
1414chain 'B' and (resid 208 through 220 )BD208 - 220203 - 215
1515chain 'C' and (resid 2 through 24 )CI2 - 241 - 23
1616chain 'C' and (resid 25 through 42 )CI25 - 4224 - 41
1717chain 'C' and (resid 43 through 104 )CI43 - 10442 - 103
1818chain 'C' and (resid 105 through 128 )CI105 - 128104 - 127
1919chain 'C' and (resid 129 through 197 )CI129 - 197128 - 193
2020chain 'C' and (resid 198 through 220 )CI198 - 220194 - 217
2121chain 'D' and (resid 3 through 24 )DM3 - 241 - 25
2222chain 'D' and (resid 25 through 80 )DM25 - 8026 - 82
2323chain 'D' and (resid 81 through 104 )DM81 - 10483 - 107
2424chain 'D' and (resid 105 through 128 )DM105 - 128108 - 132
2525chain 'D' and (resid 129 through 220 )DM129 - 220133 - 226

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