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

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Basic information

Entry
Database: PDB / ID: 6wlc
TitleCrystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with Uridine-5'-Monophosphate
ComponentsUridylate-specific endoribonuclease
KeywordsVIRAL PROTEIN / SARS Corona virus 2 / endoribonuclease / 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 / host cell endoplasmic reticulum-Golgi intermediate compartment / double membrane vesicle viral factory outer membrane / 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 / SARS-CoV-2 modulates host translation machinery / mRNA (guanine-N7)-methyltransferase / methyltransferase cap1 / 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 / host cell perinuclear region of cytoplasm / viral protein processing / lyase activity / 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 / Carbamoyl-phosphate synthase subdomain signature 2. / 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 / Betacoronavirus replicase NSP1 / Betacoronavirus single-stranded poly(A) binding domain / NSP1, C-terminal domain, betacoronavirus / : / 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 / 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
ACETATE ION / FORMIC ACID / URIDINE-5'-MONOPHOSPHATE / Replicase polyprotein 1ab
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.82 Å
AuthorsKim, Y. / Maltseva, N. / Jedrzejczak, R. / Endres, M. / Chang, C. / Godzik, A. / 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
DepositionApr 19, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 29, 2020Provider: repository / Type: Initial release
Revision 1.1May 6, 2020Group: Database references / Source and taxonomy / Structure summary
Category: entity / entity_name_com ...entity / entity_name_com / entity_src_gen / struct_ref / struct_ref_seq / struct_ref_seq_dif
Item: _entity.pdbx_description / _entity.pdbx_ec ..._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.db_name / _struct_ref.pdbx_align_begin / _struct_ref.pdbx_db_accession / _struct_ref.pdbx_seq_one_letter_code / _struct_ref_seq.db_align_beg / _struct_ref_seq.db_align_end / _struct_ref_seq.pdbx_auth_seq_align_beg / _struct_ref_seq.pdbx_db_accession / _struct_ref_seq.seq_align_beg
Revision 2.0Jun 10, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / 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_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.auth_comp_id / _atom_site.label_comp_id ..._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_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.label_comp_id / _struct_site_gen.label_seq_id
Revision 2.1Dec 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 2.2Feb 24, 2021Group: Database references / Category: citation / citation_author
Revision 2.3Oct 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)85,25223
Polymers83,3142
Non-polymers1,93821
Water8,755486
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)255,75669
Polymers249,9436
Non-polymers5,81363
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 area33130 Å2
ΔGint-44 kcal/mol
Surface area83110 Å2
MethodPISA
Unit cell
Length a, b, c (Å)150.957, 150.957, 112.304
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 / Plasmid: pMCSG53 / 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 , 7 types, 507 molecules

#2: Chemical ChemComp-U5P / URIDINE-5'-MONOPHOSPHATE


Mass: 324.181 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C9H13N2O9P / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER


Mass: 122.143 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H12NO3 / Comment: pH buffer*YM
#4: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C2H6O2
#5: Chemical
ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C2H3O2
#6: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO4
#7: Chemical ChemComp-FMT / FORMIC ACID


Mass: 46.025 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Formula: CH2O2
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 486 / 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: 4.73 Å3/Da / Density % sol: 73.99 %
Crystal growTemperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: 16 %(w/v) PEG400, 100 mM Tris pH 8.5, 200 mM sodium acetate

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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: Apr 14, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 1.82→50 Å / Num. obs: 130237 / % possible obs: 100 % / Redundancy: 7.5 % / Biso Wilson estimate: 38.46 Å2 / CC1/2: 0.985 / Rmerge(I) obs: 0.147 / Net I/σ(I): 18.8
Reflection shellResolution: 1.82→1.85 Å / Redundancy: 6.3 % / Rmerge(I) obs: 1.879 / Mean I/σ(I) obs: 1 / Num. unique obs: 6453 / CC1/2: 0.407 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
HKL-3000data reduction
HKL-3000data scaling
HKL-3000phasing
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDBID 6W01

6w01


Resolution: 1.82→40.63 Å / SU ML: 0.2334 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 20.7696
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.1949 6406 4.94 %
Rwork0.1703 123356 -
obs0.1715 129762 99.62 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 48.77 Å2
Refinement stepCycle: LAST / Resolution: 1.82→40.63 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5498 0 125 486 6109
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00635946
X-RAY DIFFRACTIONf_angle_d0.76218068
X-RAY DIFFRACTIONf_chiral_restr0.0565917
X-RAY DIFFRACTIONf_plane_restr0.00451038
X-RAY DIFFRACTIONf_dihedral_angle_d19.10242202
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.82-1.840.36841710.35243878X-RAY DIFFRACTION93.68
1.84-1.860.34272390.33483954X-RAY DIFFRACTION97.24
1.86-1.880.3191930.30824116X-RAY DIFFRACTION98.83
1.88-1.910.3092310.28454028X-RAY DIFFRACTION99.53
1.91-1.930.30222420.26664084X-RAY DIFFRACTION99.84
1.93-1.960.28862270.25424129X-RAY DIFFRACTION99.95
1.96-1.990.27692430.2344072X-RAY DIFFRACTION99.98
1.99-2.020.25021860.22184136X-RAY DIFFRACTION100
2.02-2.050.22832070.21334130X-RAY DIFFRACTION99.98
2.05-2.080.25592000.20774114X-RAY DIFFRACTION100
2.08-2.120.23452550.20784077X-RAY DIFFRACTION100
2.12-2.160.22091920.20064145X-RAY DIFFRACTION100
2.16-2.20.23721920.1914127X-RAY DIFFRACTION100
2.2-2.240.2161930.18694148X-RAY DIFFRACTION100
2.24-2.290.20252090.1814143X-RAY DIFFRACTION99.98
2.29-2.340.21422240.17454086X-RAY DIFFRACTION99.98
2.34-2.40.18581930.17694115X-RAY DIFFRACTION99.91
2.4-2.470.22041980.17774150X-RAY DIFFRACTION100
2.47-2.540.19811940.17874166X-RAY DIFFRACTION100
2.54-2.620.20921930.17974132X-RAY DIFFRACTION100
2.62-2.720.18561960.18094145X-RAY DIFFRACTION100
2.72-2.820.20672160.18214130X-RAY DIFFRACTION100
2.82-2.950.22042370.1914107X-RAY DIFFRACTION100
2.95-3.110.20432040.18244137X-RAY DIFFRACTION99.98
3.11-3.30.20972480.17734136X-RAY DIFFRACTION99.93
3.3-3.560.19452560.16864077X-RAY DIFFRACTION100
3.56-3.920.17322230.1554144X-RAY DIFFRACTION100
3.92-4.480.1512160.13344156X-RAY DIFFRACTION99.98
4.48-5.640.15992240.13344150X-RAY DIFFRACTION99.86
5.65-40.630.18472040.15444244X-RAY DIFFRACTION99.87
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)
11.244275746060.631122234481-0.5173153711171.66731643892-0.6836146216771.133082953680.0874610217276-0.008841639568490.380686411580.06395483016090.06637102375910.295251581057-0.189733916921-0.148918075472-0.1568745794480.2680045527060.02370921198480.01207210545090.2532002277110.006574321275310.45183001811260.6564788613-23.4994396642-14.5238887404
28.463459348160.141756995049-0.6752084897844.92752863951-0.1552222302276.7515988331-0.2418635699270.692120401386-0.621766995349-0.7841390112890.1189269563730.1936241756061.13956894251-0.03877530193060.1611899992550.520040053764-0.00548047075743-0.04915074498710.228222360271-0.01981367322320.35250905649279.3562260759-24.2577814387-43.9860412132
32.47825009293-1.1972853448-0.1535324076971.92139271142-0.1467374276361.43094620603-0.03215765061380.0911094903937-0.00661655293098-0.2803920740750.019861184993-0.05489734537860.1349369702870.06815397089510.01409380161490.396079757248-0.005553658157460.03891124842170.2536820731980.01690613329340.39987980516287.0133360373-24.4001125345-33.3290585249
42.299058017041.4658785609-2.0419638253.15670366777-0.5843490834272.673795813750.103916920948-0.1446533662420.628514435152-0.03702931335440.0716198402223-0.4014652281460.1212189806780.278345571474-0.1412474204070.3599785884390.01772272481990.01226594612590.2766111627560.0236519266110.51776075932989.1194707446-10.140143519-29.9022881004
54.685131598561.475029185590.7912649083214.183390965512.176488358415.30256082028-0.06438796624080.101529914815-0.1060263620350.01968748071840.19585557113-0.395122614046-0.1734115799930.358831528263-0.1574504496430.2428514411570.023790999598-0.01194180772880.298806219938-0.03538968057410.32994722358791.3470482426-30.97087751637.73883467305
60.991035679795-0.478569470492-0.4289031713991.704075955590.6954712320051.20292935925-0.0109133824454-0.03106868009070.2012341665560.06127949230360.0506245637276-0.00191011808484-0.08977914404390.0665484685346-0.04340046351990.278240158368-0.00935196521837-0.02295956665280.234530448299-0.02715726994260.35547537202575.2286620263-16.167806863915.7649272965
71.700232586831.25740854428-0.8609232899337.60631686697-6.209523769714.433717077650.234718720632-0.24134183050.2167053463740.1330344009420.09451013303080.493087962825-0.008802710033740.0725775994633-0.2332323063870.4406193867470.00506624711988-0.01229836951680.299423656051-0.07706614734250.46471036799563.60531479-15.378998114527.1294837403
85.587402391911.054150954880.743056881633.922233049040.746169696373.725820892180.240041869191-1.041800108770.05987082617481.43169461795-0.2297177943970.4963217078110.0990887750684-0.2396367617570.009961884324590.854103673735-0.05626787356970.1569566779340.549270684194-0.0304013778580.41704304744456.131147949-28.022216349946.0494222233
92.239789782561.27701166342-0.5422414432274.67471958816-0.3144990429162.182057505640.0347180859251-0.178641980122-0.04287664333350.379110271942-0.03327015141270.009924791404460.0969214662483-0.0112280008595-0.008735820722890.414670174993-0.02893819673960.06428536444530.334160051683-0.01944786890610.33991070997256.6053611451-34.253370091632.0286711747
107.74801897113.38374190152-1.326871506395.23070368073-1.736395108262.4339627482-0.09809809909070.3500985186140.7512784670490.15464988880.4292180815381.230120768910.151413573324-0.642141612305-0.309515431690.416018131539-0.02328805918860.08108284809890.459207732782-0.00810167957120.64763656213646.069050483-22.053240692530.3950152082
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 197 )
2X-RAY DIFFRACTION2chain 'A' and (resid 198 through 225 )
3X-RAY DIFFRACTION3chain 'A' and (resid 226 through 309 )
4X-RAY DIFFRACTION4chain 'A' and (resid 310 through 347 )
5X-RAY DIFFRACTION5chain 'B' and (resid 0 through 38 )
6X-RAY DIFFRACTION6chain 'B' and (resid 39 through 183 )
7X-RAY DIFFRACTION7chain 'B' and (resid 184 through 203 )
8X-RAY DIFFRACTION8chain 'B' and (resid 204 through 236 )
9X-RAY DIFFRACTION9chain 'B' and (resid 237 through 309 )
10X-RAY DIFFRACTION10chain 'B' and (resid 310 through 347 )

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