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

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Basic information

Entry
Database: PDB / ID: 7qkd
TitleCrystal structure of human Cathepsin L in complex with covalently bound MG132
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 / zymogen activation / Trafficking and processing of endosomal TLR / proteoglycan binding / Assembly of collagen fibrils and other multimeric structures / cysteine-type endopeptidase activator activity involved in apoptotic process / protein autoprocessing / Collagen degradation / fibronectin binding / antigen processing and presentation / collagen catabolic process / serpin family protein binding / cysteine-type peptidase activity / Attachment and Entry / positive regulation of apoptotic signaling pathway / endocytic vesicle lumen / collagen binding / MHC class II antigen presentation / Degradation of the extracellular matrix / multivesicular body / proteolysis involved in protein catabolic process / lysosomal lumen / Endosomal/Vacuolar pathway / antigen processing and presentation of exogenous peptide antigen via MHC class II / histone binding / collagen-containing extracellular matrix / receptor-mediated endocytosis of virus by host cell / Attachment and Entry / adaptive immune response / 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
PHQ-Leu-Leu-Leu-aldehyde MG-132, bound form / ACETATE ION / Chem-ALD / DI(HYDROXYETHYL)ETHER / Procathepsin L
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.5 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 Slovenia, 6items
OrganizationGrant numberCountry
Helmholtz AssociationFISCOV Slovenia
Helmholtz AssociationSFragX Slovenia
German Federal Ministry for Education and Research16GW0277 Slovenia
German Federal Ministry for Education and Research031B0405 Slovenia
Slovenian Research AgencyP1-0048 Slovenia
Slovenian Research AgencyIO-0048 Slovenia
CitationJournal: To Be Published
Title: Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections
Authors: 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. / ...Authors: 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.
History
DepositionDec 17, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 28, 2022Provider: repository / Type: Initial release
Revision 1.1Jan 31, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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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)99,35916
Polymers96,6474
Non-polymers2,71212
Water16,790932
1
A: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,8524
Polymers24,1621
Non-polymers6903
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,7453
Polymers24,1621
Non-polymers5842
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,7453
Polymers24,1621
Non-polymers5842
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Cathepsin L
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,0176
Polymers24,1621
Non-polymers8555
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)57.280, 62.710, 68.070
Angle α, β, γ (deg.)105.536, 93.388, 115.360
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-ALD / N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide


Type: Peptide-like / Class: Inhibitor / Mass: 477.637 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C26H43N3O5 / Feature type: SUBJECT OF INVESTIGATION / References: PHQ-Leu-Leu-Leu-aldehyde MG-132, bound form
#3: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol


Mass: 106.120 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C4H10O3
#4: Chemical ChemComp-ACT / ACETATE ION / Acetate


Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H3O2
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 932 / Source method: isolated from a natural source / Formula: H2O
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: 2.16 Å3/Da / Density % sol: 43.01 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 4
Details: Mature cathepsin L at a concentration of 7 mg/ml was equilibrated against 27% w/v PEG 8000, 1 mM TCEP and 0.1 M sodium acetate at pH 4.0. Crystals, which grew at 293 K to final size after ...Details: Mature cathepsin L at a concentration of 7 mg/ml was equilibrated against 27% w/v PEG 8000, 1 mM TCEP and 0.1 M sodium acetate at pH 4.0. Crystals, which grew at 293 K to final size after approximately 3 days, were transferred to a compound soaking solution containing 22% w/v PEG 8000, 1 mM TCEP and 0.1 M sodium acetate at pH 4.0 as well as 5% v/v DMSO and 10% v/v PEG 400.

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: PETRA III, DESY / Beamline: P11 / Wavelength: 1.033 Å
DetectorType: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Aug 14, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 1.5→44.35 Å / Num. obs: 118682 / % possible obs: 91.57 % / Redundancy: 10.8 % / Biso Wilson estimate: 16.02 Å2 / CC1/2: 0.982 / CC star: 0.995 / Rpim(I) all: 0.08 / Rrim(I) all: 0.2597 / Net I/σ(I): 8.94
Reflection shellResolution: 1.5→1.554 Å / Mean I/σ(I) obs: 1.93 / Num. unique obs: 10402 / CC1/2: 0.762 / CC star: 0.93 / Rpim(I) all: 0.3829 / Rrim(I) all: 1.275 / % possible all: 79.93

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Processing

Software
NameVersionClassification
PHENIX1.13-2998_9999refinement
XDSdata reduction
XSCALEdata scaling
PHENIX1.13-2998_9999phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3OF9

3of9


Resolution: 1.5→44.35 Å / SU ML: 0.1825 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 23.2264 / Stereochemistry target values: GeoStd + Monomer Library
RfactorNum. reflection% reflection
Rfree0.1983 3488 1.49 %
Rwork0.1798 230090 -
obs0.1801 118538 90.22 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 25.75 Å2
Refinement stepCycle: LAST / Resolution: 1.5→44.35 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6750 0 189 932 7871
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00647362
X-RAY DIFFRACTIONf_angle_d0.82129963
X-RAY DIFFRACTIONf_chiral_restr0.0518973
X-RAY DIFFRACTIONf_plane_restr0.00551358
X-RAY DIFFRACTIONf_dihedral_angle_d16.14714382
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.5-1.520.30051070.28576794X-RAY DIFFRACTION66.41
1.52-1.540.29551420.28168298X-RAY DIFFRACTION81.67
1.54-1.570.30781120.27219017X-RAY DIFFRACTION88.44
1.57-1.590.29151470.25639255X-RAY DIFFRACTION90.26
1.59-1.620.26141480.24959288X-RAY DIFFRACTION91.29
1.62-1.640.2541410.24689454X-RAY DIFFRACTION92.65
1.64-1.670.29541360.24389352X-RAY DIFFRACTION92.51
1.67-1.710.29551520.22989463X-RAY DIFFRACTION92.36
1.71-1.740.25791290.21529490X-RAY DIFFRACTION91.87
1.74-1.780.20961660.2119212X-RAY DIFFRACTION91.58
1.78-1.820.2551410.20689245X-RAY DIFFRACTION90.76
1.82-1.870.20011180.19068871X-RAY DIFFRACTION87.09
1.87-1.920.21091320.19318799X-RAY DIFFRACTION85.84
1.92-1.970.19581400.18729682X-RAY DIFFRACTION94.57
1.97-2.040.21371520.17769618X-RAY DIFFRACTION94.41
2.04-2.110.21361410.17639582X-RAY DIFFRACTION94
2.11-2.190.21921440.17369608X-RAY DIFFRACTION93.99
2.19-2.290.20491440.17199491X-RAY DIFFRACTION93.07
2.29-2.410.22031480.16819438X-RAY DIFFRACTION92.48
2.41-2.560.1811370.16779091X-RAY DIFFRACTION89.4
2.56-2.760.17411390.1638776X-RAY DIFFRACTION86.09
2.76-3.040.14251410.16749768X-RAY DIFFRACTION95.39
3.04-3.480.17781330.16159727X-RAY DIFFRACTION95.27
3.48-4.380.15861480.14919492X-RAY DIFFRACTION93.16
4.38-44.350.17581500.16919279X-RAY DIFFRACTION91.1
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)
17.165110063911.99416049551.399585928513.711575692710.6887295436832.06927272715-0.0731105121925-0.264381233650.196992756157-0.0222342210447-0.0226478213256-0.082240110006-0.130060547244-0.08263664340930.07278463984710.1402530346970.02285368327730.0245677624280.106128098417-0.04198976888150.075420331230126.0201476722-9.0463645579-5.91140353924
23.890246511832.05188511748-1.322017458823.02367437905-1.348002710543.97830150824-0.05398603334740.239957576491-0.191301043476-0.1236755638250.0865273575737-0.347118790125-0.1135677037260.1684981016240.003611067887220.129552311759-0.01487681742630.01269755519670.154686785839-0.06351284598670.12728838653626.2455574536-16.3735605775-12.3651033213
32.731823809240.8843532165541.409721973492.789288700781.169675574611.01361465256-0.09142952123750.1203792711390.00763796936037-0.2873414475940.0984361499183-0.161004020994-0.0762245334135-0.0262960319297-0.01247334406490.12567586755-0.01466244997620.03631039364440.138444868172-0.02676797196130.099867326154819.3174601569-18.9057092741-16.4118155668
42.541014234250.1364861584170.5024812212013.422651941830.1574758872654.49973327696-0.002002402781340.135232590466-0.141130000106-0.1412582586560.05056681082-0.001858197910960.0370642282763-0.249729046945-0.04432838932640.116564246798-0.05059592741440.007379324486530.143698620501-0.0437418053780.12920203054716.0031132361-22.8470539659-16.0008183579
51.400211161860.7972053746220.791804329451.70441591960.364998180374.072252266230.2114129999180.0414880417636-0.5463869976930.1168537100770.223615334397-0.5571765297660.3667437509230.0504563919675-0.389077923660.1512484348650.0202604986864-0.04027630507740.122439525712-0.03842180552070.32214098029533.0576758105-21.4151133471-3.8701711074
60.6293615379810.3616835249191.297190545640.9468754330071.345303666442.680330708310.113342223842-0.280608444029-0.01585926823860.161358459252-0.1487206724080.02329835650170.162133969221-0.6744781665160.007335378745930.135459144653-0.0272192381627-0.0006439987284130.2691421178440.001247619177280.15652098651824.0055279749-11.09644289077.31459800813
73.1527684508-0.1777994335560.8900921264362.448131882771.543816562893.29171492010.114396310809-0.3090425255410.0397538318920.100891906186-0.121695132107-0.1422182073830.0765273742189-0.291502426604-0.004871217518510.100992414383-0.044345972560.002078900337240.14261441859-0.01628170652980.14020123566524.4244705141-12.45957585762.3242553032
82.438470669630.4623943652930.03910494766042.83220299461-0.3404060874662.722724393360.01500223827070.1060925533930.0812104887722-0.05481241624860.01113504375760.0447547187489-0.214363394552-0.00800789357336-0.006821317224360.06438155764570.007800880927550.01219183784530.114987749392-0.01134956390940.094035911452355.68104553027.2494286291416.4541878994
92.63690306925-0.850551743564-0.814532293868.486673145813.795639964823.637132468110.0670885185965-0.136377431213-0.0259779018134-0.0155249751702-0.04710235773040.0943648228238-0.09641368208450.0205582318659-0.0123779739230.08506848419670.00776398363625-0.006684240727520.09483007420340.01791188640050.085710832244949.08414192562.4017160850723.006226303
102.091060604251.287882627030.6917718487682.18280175421-0.2259462620091.085097020590.0660203359722-0.0844648607344-0.2455800449060.04262551261960.0223650469402-0.0586641685150.1375774256250.0440212825016-0.0999876883720.09315054285370.0205292115301-0.007144652583830.09364820796950.01389582348730.14044976169247.2726268247-7.7167113740623.569707316
115.268962110190.199459373054-2.905945417042.04574371753-0.4011800632914.22001048564-0.0137957530644-0.225201646116-0.3082813914080.231172251532-0.158432615509-0.261553862540.2075823866330.1359421250970.1719182792570.1354413645550.0017629975375-0.06114246626330.12938503880.06432509281570.16477985408453.380603988-9.6780162623131.5668848607
122.334350432090.417477413330.1555265517071.63793099392-1.698439046144.21781352617-0.007150509279970.2907593042790.138464418271-0.07746394141480.1898343934180.106227829454-0.0748660695986-0.271277909027-0.1872094585380.08831771924880.0359103649573-0.00605377476420.10996441530.002526302011680.13096474711941.81464250065.6091710184913.4689083962
131.853596560320.099386973248-1.713088718271.264435033241.067662094822.73816611445-0.1450778244220.122373115836-0.161495851616-0.1567724571810.137602296225-0.163276573285-0.02268960785360.0913959811601-0.01989808152560.1374620108680.0106560076070.005236306844490.169175059725-0.01870283063380.15381095057457.95077614070.2506289745384.23032860895
142.505962699180.2773971026070.2756736348194.86782404510.417311979673.14303420813-0.004873020609360.5165786403740.114854236326-0.3079534023160.01039656424210.141346235714-0.1825826118540.0196038144255-0.01050363960180.08528738417630.01706017167110.01691701041760.2005146989650.02085231163550.12315616860353.28182049757.359146606254.01961106363
155.886980979960.991899297535-1.730522528992.00059714334-2.19002830187.585297121220.09337684307060.0805093922489-0.06639004861610.107850131729-0.0454154882149-0.0950613902283-0.2796548278230.610936256877-0.06278793764250.1182641471020.004933970570080.00679619341010.165189792085-0.03040300896810.16371362509864.87214274330.0042851188878612.8442957082
166.98665430159-1.11186447532.733387155962.69119172116-2.779338353123.24599327913-0.1750585182220.5212877269110.185910940414-0.131914884630.0486729905651-0.0491051238218-0.1009216160360.1330508037170.03693819458770.1496181538310.01499285649070.04668710235380.146506466528-0.0163755721490.12213013186753.73551668966.327039090042.39406797427
171.938155155720.270256568825-2.23000853261.457107245320.5762474376148.893357334280.06629459180760.183318555040.124726653958-0.08568479107270.0425170998006-0.0483574028119-0.1547538464090.0230997549408-0.08359524534610.1274960187870.0134203631506-0.005177112414440.1387905943790.01059864814030.15461760195944.86590712262.0711522657411.1240511475
182.86733259191.50140133394-0.3235121487952.01114487121-0.5766737492751.7243622224-0.06310751645810.165489469651-0.0833630957167-0.03358723904220.0319008537041-0.0716066847320.1045552828080.03108916633470.04289529413730.126264849499-0.002901336142340.003646024541640.135598696449-0.0005704651163330.097089413407630.912331248412.08978575-15.2755364391
195.401269432920.660448322911-2.50577167354.35627920242-0.5467500426446.85377542274-0.0715687364266-0.157113803408-0.4159377643660.178257178308-0.0619278552815-0.3448254748870.1837446433450.3077155762080.150045036780.1085734879510.00221445790016-0.02243760904890.2024300958780.0301162630430.21302071480143.99837327711.9915184464-12.0762604423
205.42983598253-0.37031522018-0.07752315984461.60689180321-0.6452572698412.18366330256-0.2968645608390.5540343922330.302294853593-0.01467101763770.2500279801170.1474803366430.027100777966-0.3341602516590.008756583730160.215880392879-0.028064450637-0.01973945059070.2880111863870.03623275892870.14506209181320.633401564615.1464086978-23.1310026693
211.66896597784-0.0604692618532-1.68710877211.272006846540.233337243673.443972546270.1569527942480.04816053673080.152245552990.131661674478-0.03073849583910.100170038261-0.0998372772329-0.336095983417-0.1191655328630.174957452624-0.03148470207830.01077451643390.205285834330.01484519652720.18735963761718.904339764716.5828075007-7.33169333266
221.88403598417-0.2160922073640.7584004152381.309771634550.8538618761341.027530122140.1672547136290.1124194448140.1780958564930.126720240856-0.1784242136040.148940828425-0.00568239440712-0.421687073990.0218528985780.235380096436-0.05878177779440.05673853309070.329510166373-0.008954566850140.2092368447311.715692047711.9681491619-0.434506414749
234.461716294760.306521552329-0.0374841859593.409897170750.4925906145942.63889210917-0.02293319171410.06086536320680.07119245589410.177246516447-0.01768488738740.483841233481-0.0149267002952-0.5140634666980.03005635544630.160606925415-0.01216904715250.04578468036570.2618849619030.02540500218630.16411478803913.419865963713.6894642092-10.677865094
244.716426444441.27669483274-0.944182431784.55372947571-0.04337668343512.036433429170.00150080882822-0.199319173819-0.4943793167570.04516795372090.01494298557960.3047840305190.260242424448-0.5764121658830.03615925244490.251876353737-0.07160450661790.03161609468250.2701849190030.02048493544230.19607810973122.24572108557.36323923505-1.57017041452
255.25031054693-0.8260092809271.153504462372.45162885182-1.792212456443.165055132570.06517454353510.0493771729552-0.207916432923-0.1768487734360.1360393545370.4473077932470.144690711268-0.54233697751-0.1355349799120.177040600283-0.05147630127840.03480387081560.309446624343-0.02355662839840.18661998917210.763279442213.710552407-9.92327965077
265.47337479709-1.22530662919-3.472883572563.177518731010.9993752179456.569731244040.09362346741410.08647851883520.199461319738-0.1270658436780.02730051397490.08564012124450.129002625268-0.237489615672-0.07862356201380.196998576964-0.00606987406437-0.0334345318390.2051259346220.05525503007340.17589964796820.497680649617.3938053034-18.2391923503
272.71438692865-0.2490358393940.4382954564732.36035335133-1.273379982643.239841367770.0451666574381-0.0769465569591-0.0540821558545-0.0659235549496-0.04493830185450.07168203876630.1916699178760.0099639066032-0.01669908927110.09376235244770.0202289356440.0003795483754270.061890696115-0.02770050164020.088884236964212.226490311711.601207035824.4265927255
281.388871059530.7833901947650.1875331733872.41096737965-0.4753685667291.10206951539-0.02076171544620.01949974402750.1403216470370.0148981634501-0.0608911013002-0.00120435250804-0.0423625798506-0.01182493403350.08405862776530.11917432450.0243072358738-0.006918741763210.0872351614288-0.00659925968420.13806526596113.687257836926.416101548627.7760340387
291.81379720875-1.18075211444-1.39598429644.665668956452.365597694457.13168689880.08214783311650.02613206270260.177681721052-0.0963715328175-0.02824097212170.245830758444-0.207366416884-0.165322141955-0.0830455713010.1140222912770.0322661952013-0.009125107162420.09773824436860.007886876503130.2221648110015.6441250830433.1076096523.0917187391
304.68601705373-1.960879084590.09231919109483.265233641570.5299760415440.721319400782-0.119791528791-0.1791113050650.004098064866910.3429063392010.125577587553-0.1548145568570.07076301406440.09624635567860.002926460148070.1791938261080.00613717811745-0.006568382249770.1336984046470.01300324244370.06256438932720.608893128816.004495937634.9148724331
310.977850647714-0.264932609258-0.1592938850681.479563439040.2892870054731.21542540677-0.000178410085520.07754840734130.003879283773550.005805925460740.00120275142642-0.06439641871020.04202931313460.0254963587833-0.007983048764060.08551389058650.0138713240234-0.002004576453380.08263744682470.01119758900060.11118440763922.87248077189.4369554001320.8581114121
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 154 )
14X-RAY DIFFRACTION14chain 'B' and (resid 155 through 186 )
15X-RAY DIFFRACTION15chain 'B' and (resid 187 through 197 )
16X-RAY DIFFRACTION16chain 'B' and (resid 198 through 207 )
17X-RAY DIFFRACTION17chain 'B' and (resid 208 through 220 )
18X-RAY DIFFRACTION18chain 'C' and (resid 2 through 80 )
19X-RAY DIFFRACTION19chain 'C' and (resid 81 through 104 )
20X-RAY DIFFRACTION20chain 'C' and (resid 105 through 128 )
21X-RAY DIFFRACTION21chain 'C' and (resid 129 through 144 )
22X-RAY DIFFRACTION22chain 'C' and (resid 145 through 154 )
23X-RAY DIFFRACTION23chain 'C' and (resid 155 through 186 )
24X-RAY DIFFRACTION24chain 'C' and (resid 187 through 197 )
25X-RAY DIFFRACTION25chain 'C' and (resid 198 through 207 )
26X-RAY DIFFRACTION26chain 'C' and (resid 208 through 220 )
27X-RAY DIFFRACTION27chain 'D' and (resid 1 through 24 )
28X-RAY DIFFRACTION28chain 'D' and (resid 25 through 80 )
29X-RAY DIFFRACTION29chain 'D' and (resid 81 through 104 )
30X-RAY DIFFRACTION30chain 'D' and (resid 105 through 128 )
31X-RAY DIFFRACTION31chain 'D' and (resid 129 through 220 )

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