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- PDB-7qg7: SARS-CoV-2 macrodomain Nsp3b bound to the remdesivir nucleoside G... -

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Basic information

Entry
Database: PDB / ID: 7qg7
TitleSARS-CoV-2 macrodomain Nsp3b bound to the remdesivir nucleoside GS-441524
ComponentsPapain-like protease nsp3
KeywordsVIRAL PROTEIN / NSP3 / Macrodomain / SARS-COV-2 / Remdesivir / GS-441524 / COVID-19 / Drug Discovery
Function / homology
Function and homology information


protein guanylyltransferase activity / RNA endonuclease activity producing 3'-phosphomonoesters, hydrolytic mechanism / mRNA guanylyltransferase activity / 5'-3' RNA helicase activity / Lyases; Phosphorus-oxygen lyases / Assembly of the SARS-CoV-2 Replication-Transcription Complex (RTC) / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / Maturation of replicase proteins / TRAF3-dependent IRF activation pathway / ISG15-specific peptidase activity ...protein guanylyltransferase activity / RNA endonuclease activity producing 3'-phosphomonoesters, hydrolytic mechanism / mRNA guanylyltransferase activity / 5'-3' RNA helicase activity / Lyases; Phosphorus-oxygen lyases / Assembly of the SARS-CoV-2 Replication-Transcription Complex (RTC) / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / Maturation of replicase proteins / TRAF3-dependent IRF activation pathway / ISG15-specific peptidase activity / Transcription of SARS-CoV-2 sgRNAs / snRNP Assembly / Translation of Replicase and Assembly of the Replication Transcription Complex / Replication of the SARS-CoV-2 genome / Hydrolases; Acting on ester bonds; Exoribonucleases producing 5'-phosphomonoesters / double membrane vesicle viral factory outer membrane / host cell endoplasmic reticulum-Golgi intermediate compartment / SARS coronavirus main proteinase / 5'-3' DNA helicase activity / 3'-5'-RNA exonuclease activity / host cell endosome / symbiont-mediated degradation of host mRNA / mRNA guanylyltransferase / symbiont-mediated suppression of host ISG15-protein conjugation / G-quadruplex RNA binding / symbiont-mediated suppression of host toll-like receptor signaling pathway / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of IRF3 activity / omega peptidase activity / mRNA (guanine-N7)-methyltransferase / methyltransferase cap1 / SARS-CoV-2 modulates host translation machinery / host cell Golgi apparatus / symbiont-mediated suppression of host NF-kappaB cascade / symbiont-mediated perturbation of host ubiquitin-like protein modification / DNA helicase / methyltransferase cap1 activity / ubiquitinyl hydrolase 1 / cysteine-type deubiquitinase activity / mRNA 5'-cap (guanine-N7-)-methyltransferase activity / Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases / single-stranded RNA binding / regulation of autophagy / viral protein processing / lyase activity / host cell perinuclear region of cytoplasm / host cell endoplasmic reticulum membrane / RNA helicase / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / symbiont-mediated suppression of host gene expression / copper ion binding / viral translational frameshifting / symbiont-mediated activation of host autophagy / RNA-directed RNA polymerase / cysteine-type endopeptidase activity / viral RNA genome replication / RNA-directed RNA polymerase activity / DNA-templated transcription / lipid binding / host cell nucleus / SARS-CoV-2 activates/modulates innate and adaptive immune responses / ATP hydrolysis activity / proteolysis / RNA binding / zinc ion binding / ATP binding / membrane
Similarity search - Function
Leucine Aminopeptidase, subunit E, domain 1 / Leucine Aminopeptidase, subunit E; domain 1 / RNA-dependent RNA polymerase, SARS-CoV-like / Nonstructural protein 14, betacoronavirus / NSP15, NendoU domain, coronavirus / Nonstructural protein 15, middle domain, alpha/betacoronavirus / Nonstructural protein 15, N-terminal domain, alpha/beta-coronavirus / NSP14, guanine-N7-methyltransferase domain, coronavirus / Coronavirus (CoV) guanine-N7-methyltransferase (N7-MTase) domain profile. / Coronavirus (CoV) Nsp15 N-terminal oligomerization domain profile. ...Leucine Aminopeptidase, subunit E, domain 1 / Leucine Aminopeptidase, subunit E; domain 1 / RNA-dependent RNA polymerase, SARS-CoV-like / Nonstructural protein 14, betacoronavirus / NSP15, NendoU domain, coronavirus / Nonstructural protein 15, middle domain, alpha/betacoronavirus / Nonstructural protein 15, N-terminal domain, alpha/beta-coronavirus / NSP14, guanine-N7-methyltransferase domain, coronavirus / Coronavirus (CoV) guanine-N7-methyltransferase (N7-MTase) domain profile. / Coronavirus (CoV) Nsp15 N-terminal oligomerization domain profile. / NSP12 RNA-dependent RNA polymerase, coronavirus / : / Coronavirus Nsp12 RNA-dependent RNA polymerase (RdRp) domain profile. / Coronavirus Nsp12 Interface domain profile. / : / : / Coronavirus Nonstructural protein 13, 1B domain / Coronavirus Non-structural protein 13, zinc-binding domain / Coronavirus Nonstructural protein 13, stalk domain / Nidovirus 2-O-methyltransferase / Nidovirus 2'-O-methyltransferase (2'-O-MTase) domain profile. / Non-structural protein NSP15, N-terminal domain superfamily, coronavirus / Non-structural protein NSP15, middle domain superfamily / Coronavirus replicase NSP15, N-terminal oligomerization / Nonstructural protein 15, middle domain, coronavirus / Nonstructural protein 13, 1B domain, coronavirus / Coronavirus replicase NSP15, middle domain / Coronavirus replicase NSP15, N-terminal oligomerisation / Nidovirus 3'-5' exoribonuclease domain / Nidovirus 3'-5' exoribonuclease (ExoN) domain profile. / Non-structural protein NSP16, coronavirus-like / Non-structural protein 14, coronavirus / RNA polymerase, N-terminal, coronavirus / Coronavirus 2'-O-methyltransferase / Coronavirus proofreading exoribonuclease / Coronavirus RNA-dependent RNA polymerase, N-terminal / Nonstructural protein 13, zinc-binding domain, coronavirus-like / Coronaviridae zinc-binding (CV ZBD) domain profile. / Arterivirus Nsp11 N-terminal/Coronavirus NSP15 middle domain / Arterivirus Nsp11 N-terminal/coronavirus NSP15 middle (AV-Nsp11N/CoV-Nsp15M) domain profile. / Nidoviral uridylate-specific endoribonuclease (NendoU) domain profile. / Nidovirus RdRp-associated nucleotidyl transferase (NiRAN) domain / Nidovirus RdRp-associated nucleotidyl transferase (NiRAN) domain profile. / Endoribonuclease EndoU-like / NendoU domain, nidovirus / Coronavirus replicase NSP15, uridylate-specific endoribonuclease / : / Lipocalin signature. / DNA2/NAM7 helicase-like, C-terminal / AAA domain / (+) RNA virus helicase core domain / (+)RNA virus helicase core domain profile. / Non-structural protein NSP3, SUD-N (Mac2) domain, betacoronavirus / Sarbecovirus Nsp3c-N domain profile. / Non-structural protein NSP3, N-terminal, betacoronavirus / Polyprotein cleavage domain PL2pro superfamily, betacoronavirus / Non-structural protein NSP3, SUD-N (Mac2) domain superfamily, betacoronavirus / Betacoronavirus SUD-C domain / Betacoronavirus replicase NSP3, N-terminal / NSP1 globular domain superfamily, betacoronavirus / Non-structural protein 2, SARS-CoV-like / Betacoronavirus single-stranded poly(A) binding domain / Betacoronavirus Nsp3c-M domain profile. / NSP1, globular domain, betacoronavirus / Non-structural protein NSP3, SUD-M domain, betacoronavirus / Non-structural protein NSP3, SUD-M domain superfamily, betacoronavirus / NSP1, C-terminal domain, betacoronavirus / Betacoronavirus replicase NSP1 / Betacoronavirus (BetaCoV) Nsp1 C-terminal domain profile. / : / Betacoronavirus Nsp3e group 2-specific marker (G2M) domain profile. / Betacoronavirus Nsp3c-C domain profile. / Betacoronavirus Nsp3e nucleic acid-binding (NAB) domain profile. / DPUP/SUD, C-terminal, betacoronavirus / Non-structural protein NSP3, nucleic acid-binding domain, betacoronavirus / Non-structural protein NSP3A domain-like superfamily / Non-structural protein NSP3, nucleic acid-binding domain superfamily, betacoronavirus / Non-structural protein 6, betacoronavirus / Betacoronavirus nucleic acid-binding (NAB) / Papain-like viral protease, palm and finger domains, coronavirus / Papain-like protease, N-terminal domain superfamily, coronavirus / Carbamoyl-phosphate synthase subdomain signature 2. / Coronavirus replicase NSP2, N-terminal / : / Coronavirus replicase NSP2, C-terminal / Coronavirus (CoV) Nsp2 middle domain profile. / NSP1, globular domain, alpha/betacoronavirus / Coronavirus (CoV) Nsp1 globular domain profile. / Coronavirus (CoV) Nsp2 N-terminal domain profile. / Coronavirus (CoV) Nsp2 C-terminal domain profile. / Nonstructural protein 2, N-terminal domain, coronavirus / Non-structural protein 2, C-terminal domain, coronavirus / NSP3, second ubiquitin-like (Ubl) domain, coronavirus / Coronavirus Nsp3a Ubl domain profile. / Coronavirus Nsp3d Ubl domain profile. / NSP3, first ubiquitin-like (Ubl) domain, coronavirus / Peptidase family C16 domain profile. / : / : / Coronavirus replicase NSP7
Similarity search - Domain/homology
Chem-U08 / Replicase polyprotein 1ab
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.72 Å
AuthorsWollenhaupt, J. / Linhard, V. / Sreeramulu, S. / Weiss, M.S. / Schwalbe, H.
Funding supportEuropean Union, 2items
OrganizationGrant numberCountry
European Commission871037European Union
European Union (EU)20007375European Union
CitationJournal: J.Mol.Biol. / Year: 2022
Title: Binding Adaptation of GS-441524 Diversifies Macro Domains and Downregulates SARS-CoV-2 de-MARylation Capacity.
Authors: Tsika, A.C. / Gallo, A. / Fourkiotis, N.K. / Argyriou, A.I. / Sreeramulu, S. / Lohr, F. / Rogov, V.V. / Richter, C. / Linhard, V. / Gande, S.L. / Altincekic, N. / Krishnathas, R. / Elamri, I. ...Authors: Tsika, A.C. / Gallo, A. / Fourkiotis, N.K. / Argyriou, A.I. / Sreeramulu, S. / Lohr, F. / Rogov, V.V. / Richter, C. / Linhard, V. / Gande, S.L. / Altincekic, N. / Krishnathas, R. / Elamri, I. / Schwalbe, H. / Wollenhaupt, J. / Weiss, M.S. / Spyroulias, G.A.
History
DepositionDec 7, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 15, 2021Provider: repository / Type: Initial release
Revision 1.1Jul 27, 2022Group: Database references / Source and taxonomy / Structure summary
Category: chem_comp / citation ...chem_comp / citation / citation_author / entity / entity_name_com / entity_src_gen / struct_ref / struct_ref_seq / struct_ref_seq_dif
Item: _chem_comp.pdbx_synonyms / _citation.country ..._chem_comp.pdbx_synonyms / _citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _entity.pdbx_description / _entity.pdbx_ec / _entity_src_gen.gene_src_common_name / _entity_src_gen.pdbx_gene_src_gene / _struct_ref.db_code / _struct_ref.pdbx_db_accession / _struct_ref_seq.pdbx_db_accession / _struct_ref_seq_dif.pdbx_seq_db_accession_code
Revision 1.2Aug 3, 2022Group: Database references / Category: citation / Item: _citation.journal_volume / _citation.title
Revision 1.3Jan 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: Papain-like protease nsp3
B: Papain-like protease nsp3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,2469
Polymers37,3532
Non-polymers8937
Water2,846158
1
A: Papain-like protease nsp3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)19,0924
Polymers18,6761
Non-polymers4153
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Papain-like protease nsp3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)19,1545
Polymers18,6761
Non-polymers4774
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)29.840, 73.870, 135.620
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number18
Space group name H-MP22121
Space group name HallP22ab(z,x,y)
Symmetry operation#1: x,y,z
#2: x,-y,-z
#3: -x,y+1/2,-z+1/2
#4: -x,-y+1/2,z+1/2

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Components

#1: Protein Papain-like protease nsp3 / Non-structural protein 3 / nsp3 / PL2-PRO / Papain-like proteinase / PL-PRO


Mass: 18676.373 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Gene: rep, 1a-1b / Plasmid: pET28a(+) / Production host: Escherichia coli (E. coli) / Variant (production host): T7 express
References: UniProt: P0DTD1, ubiquitinyl hydrolase 1, Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases
#2: Chemical ChemComp-U08 / (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile / Remdesivir, reacted form


Mass: 291.263 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C12H13N5O4 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 5 / Source method: isolated from a natural source / Formula: C2H6O2
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 158 / 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: 2.04 Å3/Da / Density % sol: 39.81 %
Crystal growTemperature: 289.15 K / Method: vapor diffusion, sitting drop / pH: 7
Details: 0.1 M Bis-Tris Propane/HCl pH 7.0, 2.2 M DL-Malic Acid pH 7.0, EG as cryoprotectant

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: BESSY / Beamline: 14.2 / Wavelength: 0.9184 Å
DetectorType: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Jul 10, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9184 Å / Relative weight: 1
ReflectionResolution: 1.72→45.21 Å / Num. obs: 32987 / % possible obs: 99.9 % / Redundancy: 12.86 % / Biso Wilson estimate: 23.39 Å2 / CC1/2: 0.999 / Net I/σ(I): 12.09
Reflection shellResolution: 1.72→1.82 Å / Redundancy: 12.65 % / Num. unique obs: 5219 / CC1/2: 0.387 / % possible all: 99.5

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
PHENIX1.17.1_3660refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6YWM

6ywm


Resolution: 1.72→38.56 Å / SU ML: 0.2381 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 23.4537
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2258 1647 5 %
Rwork0.1831 31300 -
obs0.1853 32947 99.89 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 29.05 Å2
Refinement stepCycle: LAST / Resolution: 1.72→38.56 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2569 0 62 158 2789
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0062777
X-RAY DIFFRACTIONf_angle_d0.7873779
X-RAY DIFFRACTIONf_chiral_restr0.0514439
X-RAY DIFFRACTIONf_plane_restr0.004514
X-RAY DIFFRACTIONf_dihedral_angle_d20.55181027
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.72-1.770.35471350.31812559X-RAY DIFFRACTION99.23
1.77-1.830.34281330.29412549X-RAY DIFFRACTION99.96
1.83-1.890.28931360.25522582X-RAY DIFFRACTION99.96
1.89-1.970.30031350.23262552X-RAY DIFFRACTION100
1.97-2.060.25791350.21532567X-RAY DIFFRACTION99.96
2.06-2.170.25461350.20412591X-RAY DIFFRACTION100
2.17-2.30.23671370.17332601X-RAY DIFFRACTION99.96
2.3-2.480.2291370.17242590X-RAY DIFFRACTION100
2.48-2.730.22981360.18072603X-RAY DIFFRACTION99.89
2.73-3.120.24151380.17922618X-RAY DIFFRACTION100
3.12-3.930.19371400.15432669X-RAY DIFFRACTION99.96
3.93-38.560.18071500.16052819X-RAY DIFFRACTION99.8
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)
16.94223803836-1.54296361104-2.309530185527.795513811480.2756659935627.895235701360.125663447804-0.11961378417-0.3023832063090.159328479621-0.118134045555-0.6482852146090.2049772144760.686352485745-0.0799871157360.1797897093890.0203475521457-0.03526210582020.1651828561860.008566188877040.238856740644-9.51578476144-29.1479897439.93312612056
23.43232777669-1.49334892376-1.223740591487.79611135423-1.560830558794.152196675690.104906828232-0.0485983921927-0.08936758472030.434546313129-0.1412694894140.133055878548-0.01820679445780.1893686162940.02650130127160.170916219637-0.021012686799-0.009013623478990.149376665181-0.02261602754310.0705657708866-15.8931438072-16.563306813417.4645239366
31.61176661135-0.7395123082760.09947087617484.09744357543.278795176072.9742060011-0.0578914207151-0.2218923591510.01100669730050.5659483195050.06355897308290.2579869871420.03684399349230.09367441899180.03863122995320.2617613395750.01114338197580.09628910166260.2029178613180.01659995910060.18483432504-21.3311452518-15.376487661222.3259323729
41.13305437936-1.17419319136-0.4313133142443.108049443241.727776888251.12315068253-0.0109901640592-0.2130874469360.2738919054090.422805765486-0.0675567161722-0.229717708462-1.06803378890.212900024314-0.001539872528030.594169082803-0.0365916343936-0.03128810257920.228976814611-0.07899216964220.225565951186-16.2308840503-2.9141269123921.1469118893
53.540284900370.855985477768-0.4612082351131.274370651531.291238499352.693631313990.0146887556025-0.3539008088560.2068754497490.480395899483-0.118116151814-0.208289436665-0.2435261036860.411841735970.07692892204520.240982086757-0.0181534398765-0.04805965137070.194654333453-0.02673888572850.140102936553-11.588704275-9.5796895738516.8963276325
62.71642710458-1.06872224140.5937826833285.84696579562-0.3979211033233.353954228040.1193648310830.1489212755180.0809477793633-0.438175670845-0.2472000656710.0769024963719-0.05190329269870.0637154996310.1105228139370.1486097653540.008904187815650.01195588453180.16518763376-0.008869357347870.129278365891-14.3561376893-16.30165623974.50039750509
76.93792135078-0.521002586893-3.184414488282.13098561839-0.8940413220287.79306878435-0.09596865181050.345850081559-0.263488635648-0.577030111407-0.3059227245170.5026562996090.601977400759-0.6981803697830.3994673841880.333145180563-0.0220110016506-0.06944870674990.305096782661-0.06402055380710.282452664438-18.7096070037-30.9062116029-0.913076064169
84.534616588880.3991195879030.5169731152976.632781939212.007017837735.82062230970.1004386120820.3091923691280.313060284483-0.368883911632-0.2778649079080.477058313478-0.450609571141-0.06126013135360.1515856441770.2100461277650.00860549722412-0.03400032434220.198890268426-0.0002607883960870.119294433261-4.87574185285-19.1756367371-33.195105219
97.592211674491.481449591020.7580697900294.770306256512.108412094198.634581167940.03334840575980.2179824759790.735655716261-0.238829751927-0.150123805691-0.0890186191617-0.442254948791-0.3028457735950.08220246906070.1888824079190.0278732987433-0.01078515384190.1296462336570.008986813782320.198979293609-5.21914978493-12.8003648539-24.5100956625
101.11858413748-0.1210998872121.900640850713.421668516270.1958829862024.65648959495-0.17922100965-0.110680887160.2470971165290.0836044522420.0532603011185-0.125691005073-0.364884680883-0.09512430646280.1128422105340.15693217338-0.000538321476172-0.05500270000130.149673663563-0.03591864212660.2389310996440.927857355734-8.9757372385-14.886021925
115.68089712266-5.680885349593.410442052647.92441571252-4.447482192867.3714197777-0.24158816563-0.2374428280460.01274766311770.43216042850.3118042936840.07810740067410.01390055706420.102527632606-0.0320047135210.161753624942-0.0282017224656-0.03841498813340.164492656754-0.03386028530380.1986282747533.02244850546-20.9733452938-13.9120483726
128.45206335169-1.511009703282.514043942083.542609410910.01005230813417.374538757120.00203055144213-0.445059504065-0.2528994209370.429031736777-0.08662820468660.1200809689920.569320048221-0.6511083014580.01341255742180.207316982219-0.0898056965980.002490933162280.207646249950.00151856234860.151694566641-5.4068736686-26.3532076361-15.2664270605
137.71066355379-4.231590177471.748884045924.36480665759-0.2427046480434.166041036980.08057052606750.1068621311090.0127900454887-0.0938746967965-0.0230174517303-0.1031729907890.1572046476210.131198901013-0.06968037767990.143106485551-0.02341726118830.01196333375360.101616653445-0.02700857603740.105425770615-0.762630825669-21.910802567-22.1786650475
142.29156858389-0.818910236927-3.59893635762.98879468486-0.03793394145346.861525451060.1681923705210.209422224873-0.8201597287550.160692018360.02586491917350.1911365828780.939570316698-0.0793684728028-0.1960540110610.2864839643380.00448001071407-0.08335946318580.168923722804-0.03701523395980.251400623249-1.20017940079-32.4950675207-22.8899294899
156.17980857743-2.287868308450.4942323597755.046048783211.661913736766.51170433391-0.0237477588860.194417290192-0.114731817761-0.16590735427-0.008611587929780.1760937045260.0824475815698-0.3030610498650.08842440799510.180022558484-0.0217273338464-0.03401755688260.1009319275150.02502930639520.147264254798-4.28767522039-22.8896251686-27.9886928117
162.605984146563.53608540355-0.3334970180315.71070174106-0.5360401439888.43113012542-0.3450999093050.586572177182-1.00909703492-0.2034077581550.610248418696-0.9715674160170.7035479199940.470684565492-0.1718085975460.3334680542320.0710468349230.01525127781650.323268528789-0.1273254628230.3919221546933.78742496695-32.1178611896-33.1753084664
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 3 through 22 )
2X-RAY DIFFRACTION2chain 'A' and (resid 23 through 47 )
3X-RAY DIFFRACTION3chain 'A' and (resid 48 through 59 )
4X-RAY DIFFRACTION4chain 'A' and (resid 60 through 72 )
5X-RAY DIFFRACTION5chain 'A' and (resid 73 through 90 )
6X-RAY DIFFRACTION6chain 'A' and (resid 91 through 157 )
7X-RAY DIFFRACTION7chain 'A' and (resid 158 through 172 )
8X-RAY DIFFRACTION8chain 'B' and (resid 3 through 30 )
9X-RAY DIFFRACTION9chain 'B' and (resid 31 through 38 )
10X-RAY DIFFRACTION10chain 'B' and (resid 39 through 90 )
11X-RAY DIFFRACTION11chain 'B' and (resid 91 through 105 )
12X-RAY DIFFRACTION12chain 'B' and (resid 106 through 118 )
13X-RAY DIFFRACTION13chain 'B' and (resid 119 through 135 )
14X-RAY DIFFRACTION14chain 'B' and (resid 136 through 146 )
15X-RAY DIFFRACTION15chain 'B' and (resid 147 through 157 )
16X-RAY DIFFRACTION16chain 'B' and (resid 158 through 171 )

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