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- PDB-6wxc: Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in th... -

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Basic information

Entry
Database: PDB / ID: 6wxc
TitleCrystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with potential repurposing drug Tipiracil
ComponentsUridylate-specific endoribonuclease
KeywordsVIRAL PROTEIN / SARS Corona virus 2 / endoribonuclease / refurbishing drug / COVID-19 / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID
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
Nsp15 N-terminal domain-like / nsp15 middle domain / Double Stranded RNA Binding Domain / 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. ...Nsp15 N-terminal domain-like / nsp15 middle domain / Double Stranded RNA Binding Domain / 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. / : / :
Similarity search - Domain/homology
Chem-CMU / FORMIC ACID / PHOSPHATE ION / Replicase polyprotein 1ab
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.85 Å
AuthorsKim, Y. / Maltseva, N. / Jedrzejczak, R. / Welk, L. / Endres, M. / Chang, C. / Michalska, K. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) United States
Citation
Journal: Commun Biol / Year: 2021
Title: Tipiracil binds to uridine site and inhibits Nsp15 endoribonuclease NendoU from SARS-CoV-2.
Authors: Kim, Y. / Wower, J. / Maltseva, N. / Chang, C. / Jedrzejczak, R. / Wilamowski, M. / Kang, S. / Nicolaescu, V. / Randall, G. / Michalska, K. / Joachimiak, A.
#1: Journal: Biorxiv / Year: 2020
Title: Tipiracil binds to uridine site and inhibits Nsp15 endoribonuclease NendoU from SARS-CoV-2
Authors: Kim, Y. / Wower, J. / Maltseva, N. / Chang, C. / Jedrzejczak, R. / Wilamowski, M. / Kang, S. / Nicolaescu,, N. / Randall, G. / Michalska, K. / Joachimiak, A. / Center for Structural Genomics ...Authors: Kim, Y. / Wower, J. / Maltseva, N. / Chang, C. / Jedrzejczak, R. / Wilamowski, M. / Kang, S. / Nicolaescu,, N. / Randall, G. / Michalska, K. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)
History
DepositionMay 10, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 20, 2020Provider: repository / Type: Initial release
Revision 1.1Jun 3, 2020Group: Database references / Structure summary / Category: citation / struct / Item: _citation.title / _struct.title
Revision 2.0Jun 10, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Database references / Derived calculations / Polymer sequence / Source and taxonomy / Structure summary
Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / entity / entity_name_com / entity_poly / entity_poly_seq / entity_src_gen / pdbx_nonpoly_scheme / pdbx_poly_seq_scheme / pdbx_struct_sheet_hbond / pdbx_unobs_or_zero_occ_atoms / pdbx_unobs_or_zero_occ_residues / struct_conf / struct_ref_seq / struct_ref_seq_dif / struct_sheet_range / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_comp_id / _atom_site.label_comp_id / _atom_site.label_seq_id / _atom_site_anisotrop.pdbx_auth_comp_id / _atom_site_anisotrop.pdbx_label_comp_id / _atom_site_anisotrop.pdbx_label_seq_id / _entity.formula_weight / _entity.pdbx_ec / _entity_name_com.name / _entity_poly.pdbx_seq_one_letter_code / _entity_poly.pdbx_seq_one_letter_code_can / _entity_src_gen.pdbx_end_seq_num / _pdbx_nonpoly_scheme.auth_seq_num / _pdbx_struct_sheet_hbond.range_1_label_seq_id / _pdbx_struct_sheet_hbond.range_2_label_seq_id / _struct_conf.beg_label_seq_id / _struct_conf.end_label_seq_id / _struct_ref_seq.seq_align_beg / _struct_ref_seq.seq_align_end / _struct_sheet_range.beg_label_seq_id / _struct_sheet_range.end_label_seq_id / _struct_site_gen.auth_comp_id / _struct_site_gen.auth_seq_id / _struct_site_gen.label_comp_id / _struct_site_gen.label_seq_id
Revision 2.1Aug 5, 2020Group: Database references / Structure summary / Category: audit_author / citation_author
Revision 2.2Dec 9, 2020Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.pdbx_database_id_DOI / _citation.title / _citation.year
Revision 2.3Feb 24, 2021Group: Database references / Category: citation / citation_author
Revision 2.4Oct 18, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_initial_refinement_model
Item: _citation.journal_id_ISSN / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Uridylate-specific endoribonuclease
B: Uridylate-specific endoribonuclease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)84,73219
Polymers83,3142
Non-polymers1,41817
Water12,647702
1
A: Uridylate-specific endoribonuclease
B: Uridylate-specific endoribonuclease
hetero molecules

A: Uridylate-specific endoribonuclease
B: Uridylate-specific endoribonuclease
hetero molecules

A: Uridylate-specific endoribonuclease
B: Uridylate-specific endoribonuclease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)254,19757
Polymers249,9436
Non-polymers4,25451
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_545-y,x-y-1,z1
crystal symmetry operation3_655-x+y+1,-x,z1
Buried area29960 Å2
ΔGint-106 kcal/mol
Surface area82460 Å2
MethodPISA
Unit cell
Length a, b, c (Å)150.863, 150.863, 111.703
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number173
Space group name H-MP63
Space group name HallP6c
Symmetry operation#1: x,y,z
#2: x-y,x,z+1/2
#3: y,-x+y,z+1/2
#4: -y,x-y,z
#5: -x+y,-x,z
#6: -x,-y,z+1/2

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein Uridylate-specific endoribonuclease / NSP15 endoribnuclease


Mass: 41657.238 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 / Variant: SARS Cov-2 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Gold
References: UniProt: P0DTD1, Hydrolases; Acting on ester bonds

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Non-polymers , 5 types, 719 molecules

#2: Chemical ChemComp-CMU / 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL / 5-CHLORO-6-[(2-IMINOPYRROLIDIN-1-YL)METHYL]PYRIMIDINE-2,4(1H,3H)-DIONE


Mass: 242.662 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C9H11ClN4O2 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical ChemComp-PO4 / PHOSPHATE ION


Mass: 94.971 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: PO4
#4: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C2H6O2
#5: Chemical
ChemComp-FMT / FORMIC ACID


Mass: 46.025 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: CH2O2
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 702 / 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

Crystal growTemperature: 289 K / Method: vapor diffusion, sitting drop / pH: 6.2
Details: 0.2 M sodium chloride, 0.1 M sodium/potassium phosphate pH 6.2 10 %(w/v) PEG8000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97918 Å
DetectorType: DECTRIS PILATUS3 X 6M / Detector: PIXEL / Date: May 6, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 1.85→50 Å / Num. obs: 122260 / % possible obs: 99.8 % / Redundancy: 11.2 % / Biso Wilson estimate: 30.97 Å2 / CC1/2: 0.987 / Rmerge(I) obs: 0.159 / Net I/σ(I): 22.5
Reflection shellResolution: 1.85→1.88 Å / Redundancy: 6.1 % / Rmerge(I) obs: 1.35 / Mean I/σ(I) obs: 1.1 / Num. unique obs: 5907 / CC1/2: 0.471 / % possible all: 96.9

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
HKL-3000data reduction
HKL-3000data scaling
HKL-3000phasing
MOLREPphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDBID 6VWW

6vww


Resolution: 1.85→42.45 Å / SU ML: 0.2023 / Cross valid method: FREE R-VALUE / σ(F): 1.38 / Phase error: 19.8971
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.1937 6000 4.93 %
Rwork0.1709 115822 -
obs0.172 121822 99.07 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 41.14 Å2
Refinement stepCycle: LAST / Resolution: 1.85→42.45 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5489 0 90 702 6281
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01465848
X-RAY DIFFRACTIONf_angle_d1.25117920
X-RAY DIFFRACTIONf_chiral_restr0.0782894
X-RAY DIFFRACTIONf_plane_restr0.00741020
X-RAY DIFFRACTIONf_dihedral_angle_d20.18522161
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.85-1.870.33431470.34163097X-RAY DIFFRACTION79.37
1.87-1.890.32281470.31873793X-RAY DIFFRACTION95.68
1.89-1.920.32931790.2893801X-RAY DIFFRACTION98.05
1.92-1.940.31271740.26443900X-RAY DIFFRACTION99.54
1.94-1.970.27051860.24483887X-RAY DIFFRACTION99.98
1.97-1.990.24661830.22623886X-RAY DIFFRACTION100
1.99-2.020.25841950.2143892X-RAY DIFFRACTION100
2.02-2.050.22512000.20833874X-RAY DIFFRACTION100
2.05-2.080.23431980.20043897X-RAY DIFFRACTION100
2.08-2.120.22952340.19943858X-RAY DIFFRACTION100
2.12-2.150.22092030.18343890X-RAY DIFFRACTION99.98
2.15-2.190.20752160.17783864X-RAY DIFFRACTION100
2.19-2.240.20432080.1733893X-RAY DIFFRACTION100
2.24-2.280.19812540.17233814X-RAY DIFFRACTION100
2.28-2.330.19782230.16783872X-RAY DIFFRACTION99.98
2.33-2.380.16931820.17173914X-RAY DIFFRACTION100
2.38-2.440.20222460.17183838X-RAY DIFFRACTION100
2.44-2.510.2011790.16663928X-RAY DIFFRACTION100
2.51-2.580.19752040.17333867X-RAY DIFFRACTION99.98
2.58-2.670.2022120.17633893X-RAY DIFFRACTION99.98
2.67-2.760.19882190.16793874X-RAY DIFFRACTION99.98
2.76-2.870.1861860.17133915X-RAY DIFFRACTION100
2.87-30.21882370.1783861X-RAY DIFFRACTION99.98
3-3.160.18432120.16273896X-RAY DIFFRACTION99.98
3.16-3.360.16552030.16173902X-RAY DIFFRACTION99.98
3.36-3.620.20681750.15873929X-RAY DIFFRACTION99.98
3.62-3.980.16421920.15363932X-RAY DIFFRACTION99.95
3.98-4.560.15921880.14053928X-RAY DIFFRACTION99.98
4.56-5.740.16792150.14523932X-RAY DIFFRACTION99.98
5.74-42.450.18762030.17133995X-RAY DIFFRACTION99.79
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)
11.29104115140.808402203767-0.7959169705583.12790071312-1.607712531271.860078463110.06540177031070.02587153900590.1049299309910.01914701640490.1906723327350.650156698708-0.0393678242808-0.309034086841-0.1978646797140.1570614916210.004678527273690.007504266273390.2177325827760.003387557288130.27837116380451.1257611878-40.832612972315.4842476953
22.9938745805-0.290875297363-0.01436247646592.09572905114-0.06071569410690.581168853380.0679381718777-0.469238746841-0.1912522899490.395472807094-0.0873803814760.01881324908660.01705998673670.117201988060.02030595239050.307451930848-0.06170878851020.01499480858010.3940494960540.06418956958890.25321379638560.9223370337-64.78298656934.9671742243
32.604893482280.2243815579240.8460231269453.886036792650.2325460585693.004016149350.1051442790280.088604631517-0.271259240807-0.031037269987-0.0241032012741-0.2852229696480.3517363522810.0334745616588-0.09104825616420.1755106078690.0102867847008-0.007327961532480.210003397936-0.02699132221680.16420324339572.3345645429-63.5960213097-7.46589359603
41.71683575729-0.7654538201320.8755281011720.797799822483-0.208270111520.882850302991-0.1080132424870.2098732788570.0344646104739-0.04627548914550.02912814444720.0316194293081-0.06096536204730.1126232375860.07206816128410.209814025254-0.0283376783916-0.01058141264220.232625502153-0.02084327702590.17993940154560.3549828066-53.9415053166-13.5001742634
52.526478301410.2210615446871.426572727740.6772585921930.09384942888351.745325504940.0266171838328-0.149744519436-0.182336696515-0.03701680724530.01985462497170.1971208724610.160413010427-0.227918481248-0.04986385701210.235268332696-0.0467798101364-0.01375770241990.288388398746-0.01582640842770.30669386201644.2660172996-59.8135913613-13.4053933753
61.193205021690.6014992710280.2937620695941.37762871091-0.3642426932581.64516753492-0.003497853511870.293486354282-0.0413197146771-0.2270173543760.09668406834660.264310101112-0.0130844815856-0.0113685586644-0.08942555604120.291896881979-0.053350363735-0.06575604478130.351514226858-0.03971353490270.33092870229145.4562799247-53.7312604298-25.7952152702
75.34373293908-0.648659056195-0.4925943757873.943680123640.2071099721225.49964649361-0.06404657550011.163025661820.368630263073-1.352236640720.259341235273-0.330896204858-0.2237450267710.30423696043-0.211511637980.75350717598-0.1717108500680.01784480193910.6084732165190.0002293801845830.31639671985555.8225406267-38.933656944-43.9958048164
81.788858620190.9416138300861.121044711641.658335225420.8025502161250.979023318632-0.1804127796520.8229535274490.341012864489-1.064087861030.1871616319220.129906095498-0.247604866742-0.1361813369920.06870331334610.625535027779-0.0688629639167-0.0857809946490.5850461375220.1267072563210.31112507930656.0832343598-28.9551995902-38.6671067568
91.008463505971.39659628576-0.9397571134092.75528260731-0.5180926230161.52652726709-0.04360422014890.3620958488870.201080387562-0.2373502436190.09065344702730.378142976955-0.129438224324-0.121535875419-0.02592910529320.363410705071-0.0352437930099-0.09504008614870.3721937289370.05756334648080.29360942786252.3524443699-32.9156749166-29.7343401733
103.761825739280.786470510469-0.6345158294735.77219485687-1.593057028974.320316055890.06455343427230.319293990011.01443776077-0.1466116492160.04918130436670.410841618289-0.7311363639040.0181017908697-0.03649132970550.425931849380.0180059219792-0.0791499962760.3702303819530.07234332096150.49891036233744.0105219502-27.3857643349-30.0961435707
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 203 )
2X-RAY DIFFRACTION2chain 'A' and (resid 204 through 347 )
3X-RAY DIFFRACTION3chain 'B' and (resid 0 through 38 )
4X-RAY DIFFRACTION4chain 'B' and (resid 39 through 95 )
5X-RAY DIFFRACTION5chain 'B' and (resid 96 through 160 )
6X-RAY DIFFRACTION6chain 'B' and (resid 161 through 197 )
7X-RAY DIFFRACTION7chain 'B' and (resid 198 through 225 )
8X-RAY DIFFRACTION8chain 'B' and (resid 226 through 261 )
9X-RAY DIFFRACTION9chain 'B' and (resid 262 through 325 )
10X-RAY DIFFRACTION10chain 'B' and (resid 326 through 346 )

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