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- PDB-7zxa: Crystal structure of human cathepsin L with covalently bound alox... -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 7zxa
TitleCrystal structure of human cathepsin L with covalently bound aloxistatin (E-64D)
ComponentsCathepsin L
KeywordsHYDROLASE / cystein protease / drug target / lysosome / virus cell entry
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 / cysteine-type endopeptidase activator activity involved in apoptotic process / antigen processing and presentation / 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 / positive regulation of apoptotic signaling pathway / proteolysis involved in protein catabolic process / Endosomal/Vacuolar 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-E6D / DI(HYDROXYETHYL)ETHER / TRIETHYLENE GLYCOL / Procathepsin L
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.6 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
DepositionMay 20, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0May 31, 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)101,08434
Polymers96,6474
Non-polymers4,43830
Water11,656647
1
A: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,4859
Polymers24,1621
Non-polymers1,3248
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,0438
Polymers24,1621
Non-polymers8817
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,0998
Polymers24,1621
Non-polymers9377
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,4579
Polymers24,1621
Non-polymers1,2968
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)57.070, 62.260, 67.420
Angle α, β, γ (deg.)105.271, 93.737, 115.784
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 , 9 types, 677 molecules

#2: Chemical
ChemComp-E6D / ethyl (3S)-3-hydroxy-4-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}amino)-4-oxobutanoate


Mass: 344.446 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C17H32N2O5 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical ChemComp-1PE / PENTAETHYLENE GLYCOL / PEG400


Mass: 238.278 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C10H22O6 / Comment: precipitant*YM
#4: Chemical ChemComp-PG4 / TETRAETHYLENE GLYCOL


Mass: 194.226 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C8H18O5 / Comment: precipitant*YM
#5: Chemical
ChemComp-DMS / DIMETHYL SULFOXIDE


Mass: 78.133 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C2H6OS / Comment: DMSO, precipitant*YM
#6: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C4H10O3
#7: Chemical
ChemComp-PGE / TRIETHYLENE GLYCOL


Mass: 150.173 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C6H14O4
#8: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C2H6O2
#9: 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
#10: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 647 / 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: 2.11 Å3/Da / Density % sol: 41.61 %
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: Apr 9, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 1.6→49.38 Å / Num. obs: 97574 / % possible obs: 93.63 % / Redundancy: 11.2 % / Biso Wilson estimate: 21.32 Å2 / CC1/2: 0.999 / CC star: 1 / Rmerge(I) obs: 0.1368 / Rpim(I) all: 0.0425 / Rrim(I) all: 0.1433 / Net I/σ(I): 11.28
Reflection shellResolution: 1.6→1.657 Å / Redundancy: 11.1 % / Rmerge(I) obs: 2.232 / Mean I/σ(I) obs: 1.03 / Num. unique obs: 9570 / CC1/2: 0.52 / CC star: 0.827 / Rpim(I) all: 0.6974 / Rrim(I) all: 2.34 / % possible all: 91.89

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Processing

Software
NameVersionClassification
Cootmodel building
PHENIX1.18-3855_9999refinement
autoPROCdata reduction
XSCALEdata scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7Z58

7z58


Resolution: 1.6→49.38 Å / SU ML: 0.1719 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 22.1276
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.1937 1991 2.04 %
Rwork0.1636 95469 -
obs0.1642 97460 93.64 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 31.33 Å2
Refinement stepCycle: LAST / Resolution: 1.6→49.38 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6753 0 293 647 7693
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00527450
X-RAY DIFFRACTIONf_angle_d0.767810013
X-RAY DIFFRACTIONf_chiral_restr0.0471976
X-RAY DIFFRACTIONf_plane_restr0.00471328
X-RAY DIFFRACTIONf_dihedral_angle_d10.65861172
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.6-1.640.33981290.31046708X-RAY DIFFRACTION92.04
1.64-1.680.31071390.28386694X-RAY DIFFRACTION91.41
1.68-1.730.25681440.26256179X-RAY DIFFRACTION85.72
1.73-1.790.28191320.24576876X-RAY DIFFRACTION94.13
1.79-1.850.27921460.21756921X-RAY DIFFRACTION95.59
1.85-1.930.23441400.1977022X-RAY DIFFRACTION95.49
1.93-2.020.19431350.17336948X-RAY DIFFRACTION95.73
2.02-2.120.19261520.16496960X-RAY DIFFRACTION95.32
2.12-2.260.19391450.1516842X-RAY DIFFRACTION93.89
2.26-2.430.18231350.14896322X-RAY DIFFRACTION87.35
2.43-2.670.14881450.14177129X-RAY DIFFRACTION97.47
2.67-3.060.18331490.14537083X-RAY DIFFRACTION97.14
3.06-3.860.18321530.13946963X-RAY DIFFRACTION95.89
3.86-49.380.17541470.15356822X-RAY DIFFRACTION93.64
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)
15.400546819480.6367552667611.86598091833.008549887141.136669003873.34813029588-0.0963990404828-0.06294399237850.1515101957170.07869575758550.0869685117773-0.133190795761-0.1023683218230.0157578231609-0.003648221286610.180854740408-0.006367729994140.03402767452460.157807491695-0.04971855421640.14268590155725.4672009548-9.28359220496-4.65765335616
23.394912039191.656518682910.1817760120073.734554614310.3009994957032.443318379550.03829429327260.10398519104-0.174892267909-0.1144084554540.117407715556-0.2306590939730.1141575717740.0916064595284-0.1151963879070.168955978977-0.02804660165760.01903374088030.186173807909-0.07175881892790.19571048147121.8734611845-20.9927033555-12.5733743412
34.4588886228-2.78383378092-2.899555814645.857877678453.582695013022.72630176209-0.1161002883650.162048944806-0.195313316158-0.3931517866940.06746619155930.1430376233440.0261670816821-0.1940040913070.01993804401660.252167904257-0.0438151030247-0.02452424710640.246437362886-0.046879305250.18079600221514.0819889826-19.0414620603-20.0825082624
41.485374252640.4694788945682.234284468012.47531221556-0.2953346572098.789279302040.1623774576460.0542537491439-0.4643907986370.1745579812720.235679456195-0.4328724525430.4697251765610.216349146202-0.335800359980.1787420865590.03558369104040.0081506694420.25021446772-0.09334401417190.37019557733.2608747537-21.1925454881-3.59044437278
50.7246107959890.5078479860220.5862301234022.565979578722.89976656784.729114805650.0913285405156-0.0684072741074-0.1022919507590.208724785910.0245631788039-0.01636223813950.305261852189-0.177837486807-0.1137879994110.155426665668-0.00933218470979-0.01661367756830.1910310497520.01446838229450.19028982213924.2328949278-11.25647678917.75137158721
63.08799420791-0.813050515520.2825913749843.401353687040.8550976082512.938993991060.00851710038965-0.113162749235-0.03111373933850.1979853679190.104696894677-0.2971250991720.06777048432010.105049207572-0.0963005243970.133490527064-0.0479171881847-0.001328304232690.148364653054-0.02826361370750.19104576846424.7503135311-12.58324181763.34187158003
74.76352287914-1.296224730520.3590397292668.30342857302-0.5162680575012.85800780708-0.04240628746370.1596124554450.182053662208-0.1168697467770.0353620455606-0.181268788702-0.06736626306850.0447139576110.02691872482350.0554228068209-0.02504924955980.01474358129870.181178896998-0.03118439326840.18734952079456.4306842175.0420539318617.0850154019
82.429237007531.524915357830.2594349615572.485034274990.1009813165291.35355820561-0.0110733527036-0.0260713446152-0.2809102294960.07370125926910.0235274890588-0.08045664965390.1086470415670.000111791745209-0.0269247765120.1412992162360.030241154537-0.006405528590630.16393042398-0.004403418207790.22678747683548.0067154469-4.2321465780623.4812455044
96.96590080223-1.15146496391-2.836090448044.03263286352-0.1823149866773.32123935988-0.117058158068-0.31354701305-0.3725983486690.430939166819-0.0374247835733-0.354614475240.2358751234230.2613901161180.1443652106860.2352787070170.0442808779553-0.0918881251670.1967052093720.03753926602980.30241849331154.0206993619-9.3594113654731.488377006
103.228427761060.379788720352-0.201071701952.91621671436-2.673057137016.23569672344-0.05385037416460.392939928450.129156044368-0.05149798405180.2329003559680.0352691847468-0.0787318545971-0.31194739912-0.2051436743350.09676602337090.0317518402370.003370591444590.170135410046-0.02147359369630.18979471165642.02448589316.0299234915614.5350982641
113.92529528337-0.563501328977-0.9741645048122.357104646891.318815217192.820716113780.05364297402710.9218035172110.0830315349373-0.4095490154010.0819069685976-0.239347016551-0.1817711256880.161989412092-0.07024537567730.184379223127-0.0245409373210.0293664361670.4131935635-0.0211703265410.24053412872155.20607667464.203702944114.19783498831
124.18263150650.298616022513-0.609794115991.03837974358-0.07574671112192.413983073480.004514578104110.536069056444-0.146678355906-0.08865961599120.0549823375134-0.128930307725-0.1520872251770.11983540713-0.04008596623350.167220525583-0.01226678635520.02406615558890.237131879547-0.04177406124720.23071712729854.06537244543.048503894368.58217090242
134.048834607870.4809344126391.157472082573.923885270140.2388872309443.22603048477-0.05955030573770.375073530465-0.247070350129-0.2491864916740.125597285007-0.002501398345320.382012431674-0.467489079192-0.07214010534020.316128539516-0.1131707576760.05411605527210.2882488924350.01129814553420.12463081605724.08145516846.3300678632-10.9389155237
142.698637083051.34332745625-0.4526704686753.46402238602-0.6899296047573.70585744878-0.1124876779230.21962571722-0.0545563644154-0.105329882020.0919594924936-0.08522488180270.1380418067510.02864116418660.01284538904120.162040986188-0.01062810231620.007693450574210.1548838733650.008812835093620.11102020061534.050138245314.3882099968-16.2880091429
156.000816369070.337221467122-1.882115372785.79640864716-0.7797445830868.84600080772-0.142847659359-0.214667003997-0.337714842575-0.090801228401-0.0379477262255-0.5774481017580.227780852960.7319380170390.09409065612830.1774083896310.0314959104073-0.01145456302280.259801138480.06345731398460.27064810029643.712080069511.3207688648-11.6985130802
164.844643453250.195592956832-0.02429785080022.24443190518-0.9094755471742.61156456184-0.209265597810.6403279182850.164651913596-0.2381522536780.3414461140570.2991162795860.204317933765-0.779443813327-0.1564681877820.326682176965-0.072608250041-0.03052793562520.5137503386290.08781226790670.18992768764721.977476686214.3923302463-23.0073703556
172.505523546420.721520491152-0.422309137551.81963604775-0.2409237910172.92442964536-0.006612187735180.3535315126060.2025013155770.09646119682480.2127711017750.506362286517-0.148823152698-1.09649216351-0.1474566757020.2651589410260.01216741038750.04571454989130.4947439038750.08879924446380.28917379813615.553929523512.7008613484-6.40817237434
182.039291883010.6362804462940.1018095394852.22333341837-0.2399920047780.6559040072110.0237493149160.4854570012250.3842543279460.02420553277760.201286298950.548651609463-0.155653104219-1.47715132307-0.1509755134220.2999493589560.04354360203330.007769876709080.7338810272370.1287960511890.31687599550314.752752002715.4811374989-13.6309130382
193.541833030790.1909386752170.2270490512436.8046515886-4.155618035625.647347009290.139207230357-0.0790492408473-0.0548206084605-0.1167930673650.02124644321320.3696480320610.192495638891-0.105442195679-0.2183875267750.08501311390720.02113782704-0.006055983907090.115808027722-0.06442793784890.092142307035312.689070441812.559203187623.4428925155
205.005853310372.58011606412-3.326023993784.31346091784-3.890467516276.101337198520.0161349944356-0.222673439640.07506569557780.256657044455-0.03151989949550.165989753976-0.0695443027262-0.003981552020010.02733775764880.2194158835890.0297893825280.02798505960810.166604167485-0.01052422731670.22846865604211.294384948519.910202691729.8410352183
211.37584872321.58918831090.885405984046.1043201084-0.3539233313791.097850293940.0511285364789-0.1546582184690.2768471753660.210157942694-0.01860051814290.471464799801-0.110084434737-0.0928155736542-0.05698211477710.2021548497650.04982481264690.02948747632460.194288942579-0.02057112965120.2343576548569.0555934955827.266858055226.631418778
223.68275032041-0.819749834601-0.4387876840913.71309490120.6571231420353.51547670134-0.003180822809020.0294665442290.296982682710.0843733208573-0.04745468374370.235311964798-0.250821469898-0.2333993890910.03709130827980.2139030580330.01469791736450.001452338851960.110026369917-0.002068146142690.23639359277511.490025581631.514776623625.2971318322
239.93760714182-6.246224265281.771424823936.12882869357-0.5502010841192.10530725889-0.373136631134-0.5167797975750.1036326393470.5768632479830.304535543114-0.0498673867797-0.102085343947-0.09882972259490.08760066925770.274849247208-0.009331169566980.01523176846140.20298981034-0.009112232196860.20922583271718.143131045121.934459869135.6109817358
249.030997690252.00767974113-6.616482725843.291761324950.353854416166.15751678719-0.0210360195184-0.251041486214-0.3000384811050.3226733247380.00695816102881-0.2027436432940.2275015192180.2081447672250.03417016374730.2394817315770.0144331405972-0.02824891303710.2261429459190.01704797203720.17709273953222.31579371728.0638776730435.3103237346
251.948672466540.0409893763213-0.3872781541562.470451957550.2628686761772.611532799360.01568389438820.0824683648551-0.0343662788357-0.0440932839661-0.0266374858777-0.07884472785030.06498512190510.0564360026230.01351745127440.1382472701050.0122084298393-0.007712783085330.1591453871370.006891816476480.18571233241722.73165134328.6833031827718.9651441077
262.90372836008-0.968791602069-0.07059736191052.412242378410.4287157308011.357874560510.0296143528137-0.05773367091280.03914070649890.165030619870.00983333706682-0.065549576328-0.01193543340660.0615508504463-0.02732192072810.148688421677-0.01018067776140.004759248108240.115180090780.02027448457770.15551248682224.618022662810.933464363826.4600222652
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 - 27
22chain 'A' and (resid 25 through 80 )AA25 - 8028 - 84
33chain 'A' and (resid 81 through 104 )AA81 - 10485 - 108
44chain 'A' and (resid 105 through 128 )AA105 - 128109 - 132
55chain 'A' and (resid 129 through 186 )AA129 - 186133 - 191
66chain 'A' and (resid 187 through 220 )AA187 - 220192 - 228
77chain 'B' and (resid 1 through 24 )BE1 - 241 - 26
88chain 'B' and (resid 25 through 80 )BE25 - 8027 - 82
99chain 'B' and (resid 81 through 104 )BE81 - 10483 - 107
1010chain 'B' and (resid 105 through 128 )BE105 - 128108 - 132
1111chain 'B' and (resid 129 through 186 )BE129 - 186133 - 190
1212chain 'B' and (resid 187 through 220 )BE187 - 220191 - 225
1313chain 'C' and (resid 2 through 24 )CJ2 - 241 - 25
1414chain 'C' and (resid 25 through 80 )CJ25 - 8026 - 81
1515chain 'C' and (resid 81 through 104 )CJ81 - 10482 - 105
1616chain 'C' and (resid 105 through 128 )CJ105 - 128106 - 130
1717chain 'C' and (resid 129 through 197 )CJ129 - 197131 - 197
1818chain 'C' and (resid 198 through 220 )CJ198 - 220198 - 222
1919chain 'D' and (resid 1 through 24 )DL1 - 241 - 27
2020chain 'D' and (resid 25 through 42 )DL25 - 4228 - 45
2121chain 'D' and (resid 43 through 60 )DL43 - 6046 - 64
2222chain 'D' and (resid 61 through 104 )DL61 - 10465 - 109
2323chain 'D' and (resid 105 through 118 )DL105 - 118110 - 124
2424chain 'D' and (resid 119 through 129 )DL119 - 129125 - 136
2525chain 'D' and (resid 130 through 197 )DL130 - 197137 - 206
2626chain 'D' and (resid 198 through 220 )DL198 - 220207 - 230

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