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- PDB-6vxs: Crystal Structure of ADP ribose phosphatase of NSP3 from SARS CoV-2 -

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Basic information

Entry
Database: PDB / ID: 6vxs
TitleCrystal Structure of ADP ribose phosphatase of NSP3 from SARS CoV-2
ComponentsNon-structural protein 3
KeywordsVIRAL PROTEIN / SARS Corona virus / macro domain / ADP-ribose / 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 / Translation of Replicase and Assembly of the Replication Transcription Complex / snRNP Assembly / 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
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 / 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. / : / : / Coronavirus replicase NSP7
Similarity search - Domain/homology
Replicase polyprotein 1ab
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.03 Å
AuthorsKim, Y. / Jedrzejczak, R. / Maltseva, N. / Endres, M. / Mesecar, 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
CitationJournal: Iucrj / Year: 2020
Title: Crystal structures of SARS-CoV-2 ADP-ribose phosphatase: from the apo form to ligand complexes.
Authors: Michalska, K. / Kim, Y. / Jedrzejczak, R. / Maltseva, N.I. / Stols, L. / Endres, M. / Joachimiak, A.
History
DepositionFeb 24, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 4, 2020Provider: repository / Type: Initial release
Revision 1.1Mar 25, 2020Group: Source and taxonomy / Category: entity_src_gen
Item: _entity_src_gen.gene_src_common_name / _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id / _entity_src_gen.pdbx_gene_src_scientific_name
Revision 2.0Apr 22, 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_poly / entity_poly_seq / entity_src_gen / pdbx_poly_seq_scheme / pdbx_struct_sheet_hbond / pdbx_unobs_or_zero_occ_residues / struct_conf / struct_ref_seq / struct_sheet_range / struct_site_gen
Item: _atom_site.label_seq_id / _atom_site_anisotrop.pdbx_label_seq_id ..._atom_site.label_seq_id / _atom_site_anisotrop.pdbx_label_seq_id / _entity.formula_weight / _entity_poly.pdbx_seq_one_letter_code / _entity_poly.pdbx_seq_one_letter_code_can / _entity_src_gen.pdbx_end_seq_num / _entity_src_gen.plasmid_name / _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.db_align_beg / _struct_ref_seq.pdbx_auth_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.label_seq_id
Revision 2.1May 6, 2020Group: Database references / Source and taxonomy / Structure summary
Category: entity / entity_name_com ...entity / entity_name_com / entity_src_gen / pdbx_related_exp_data_set / struct_ref / struct_ref_seq / struct_ref_seq_dif
Item: _entity.pdbx_description / _entity_src_gen.gene_src_common_name ..._entity.pdbx_description / _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 2.2Sep 30, 2020Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 2.3Oct 14, 2020Group: Source and taxonomy / Structure summary / Category: entity_name_com / entity_src_gen / struct
Item: _entity_name_com.name / _entity_src_gen.plasmid_name / _struct.pdbx_descriptor
Revision 2.4Jan 27, 2021Group: Structure summary / Category: entity / entity_name_com / Item: _entity.pdbx_ec / _entity_name_com.name
Revision 2.5Aug 18, 2021Group: Database references / Structure summary / Category: audit_author / database_2
Item: _audit_author.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.6Oct 11, 2023Group: 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: Non-structural protein 3
B: Non-structural protein 3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)37,4129
Polymers36,5522
Non-polymers8617
Water2,504139
1
A: Non-structural protein 3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)18,6754
Polymers18,2761
Non-polymers3993
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: Non-structural protein 3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)18,7375
Polymers18,2761
Non-polymers4614
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)30.391, 37.896, 65.400
Angle α, β, γ (deg.)84.368, 82.110, 90.114
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 Non-structural protein 3 / Nsp3 / ADP ribose phosphatase / PL2-PRO / Papain-like protease / Papain-like proteinase / PL-PRO


Mass: 18275.771 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: pET11a / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Gold
References: UniProt: P0DTD1, EC: 3.4.19.121, Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases
#2: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: SO4
#3: Chemical ChemComp-NHE / 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID / N-CYCLOHEXYLTAURINE / CHES


Mass: 207.290 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C8H17NO3S / Comment: pH buffer*YM
#4: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6O2
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 139 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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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 Å3/Da / Density % sol: 38.54 %
Crystal growTemperature: 289 K / Method: vapor diffusion, sitting drop / pH: 9.5 / Details: 0.1 M CHES pH 9.5, 30 %(w/v) PEG3000

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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: Feb 21, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 2.01→50 Å / Num. obs: 16545 / % possible obs: 90.8 % / Redundancy: 5.3 % / Biso Wilson estimate: 23.07 Å2 / CC1/2: 0.971 / Net I/σ(I): 8.44
Reflection shellResolution: 2.01→2.04 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.373 / Mean I/σ(I) obs: 3.76 / Num. unique obs: 820 / CC1/2: 0.804 / % possible all: 91.2

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Processing

Software
NameVersionClassification
PHENIX1.13_2998refinement
HKL-3000data reduction
HKL-3000data scaling
HKL-3000phasing
MOLREPphasing
PHENIXmodel building
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDBID 2ACF

2acf


Resolution: 2.03→37.71 Å / SU ML: 0.2423 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 24.5194
RfactorNum. reflection% reflection
Rfree0.2335 770 4.88 %
Rwork0.1864 --
obs0.1886 15779 84.84 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 24.57 Å2
Refinement stepCycle: LAST / Resolution: 2.03→37.71 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2562 0 14 139 2715
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00272615
X-RAY DIFFRACTIONf_angle_d0.51343552
X-RAY DIFFRACTIONf_chiral_restr0.04418
X-RAY DIFFRACTIONf_plane_restr0.0029450
X-RAY DIFFRACTIONf_dihedral_angle_d14.35931551
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.03-2.190.29571340.23632376X-RAY DIFFRACTION67.55
2.19-2.410.26231730.21542906X-RAY DIFFRACTION83.22
2.41-2.750.27581630.20943281X-RAY DIFFRACTION91.94
2.75-3.470.25441550.19043204X-RAY DIFFRACTION90.34
3.47-37.710.17411450.1573242X-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)
12.45323060693-1.139828536771.350370844923.72736709229-0.4650147162233.662236199420.104261593386-0.585908078967-0.04431031373770.205195384468-0.00959405845060.169014134133-0.139483163004-0.293531044829-0.1896796666280.1628573763170.007014031384340.02127844630430.211337883509-0.04816165007750.184938346327-7.613460649373.2221138989611.4161084424
22.546006241210.2150026711531.24167180392.464676138541.771536006073.208245195790.113058001437-0.249912122046-0.4923095023990.3868363423550.04438155549530.05892180699610.3555491397030.163720026821-0.1555540733980.15108052708-0.01855526993080.008437687239570.1487691843060.01594312723710.17523113087-1.21583088996-4.170888266587.87138218908
32.108018598260.51955572523-0.1609488442253.82814419439-0.9761533819912.823744369870.247515667491-0.02646143410610.09154160690670.161621825606-0.2511066232920.1410023753440.1169282369670.3292445051450.08225958766350.107216016777-0.0104702070255-0.01631772386560.1404422427150.0007205264349910.1523513641147.2060987511-10.7482417613-3.58464921684
43.69191339949-1.257200702511.369153857412.89202501876-1.784634003935.25636437407-0.1562170253130.15773149307-0.3431055571710.111032473157-0.1113600042770.1600784791130.476708380474-0.1659836025450.07286545672510.174430060729-0.0128264499880.03625619740090.112680335412-0.05092060405050.239379463911.47398060176-13.981066536-11.7095643436
51.416080040190.0212458459973-0.6436207832271.263532556360.2991026894242.071942074680.08448651312250.1023639323550.0744102979103-0.0298317193151-0.003081476207880.1885193342960.0471375101630.0983572239844-0.2003357398310.121724904688-0.0112372441616-0.04986135543290.1899958897940.01732829389380.183930055151-1.99006736268-7.82590954921-7.01110532707
60.451065066754-0.7594368787960.7681100604922.10927875246-0.4318612226992.677934508450.02975999412820.9597358057510.117247965114-0.02382001847850.177874510950.05848318598760.01341228675190.0580065723189-0.0034117953190.1154683097830.0097263226566-0.008895381050570.2289620440230.0218768629480.2036594097155.254144623691.66224486247-8.7645014906
71.14310968557-0.072070847598-1.127069797052.52497110486-1.414720825222.983483009470.01198787770740.272146676991-0.04907524413410.1246590472990.0430952139105-0.138167739156-0.1401194813080.1000058644-0.05103184994260.1942540552150.0166883512526-0.01085559749280.136619200566-0.02274118780040.119328447923-0.3187897862434.62002778689-3.63645145522
84.139337269171.084930953840.6420515526514.59249682161-0.7474168853774.34653024901-0.02828475605930.308294740603-0.1008563010660.3232975820430.02996928015380.403209457564-0.595024016229-0.247935861184-0.1495669336370.1796217590660.02884364513250.02726054403760.167025987001-0.00633328698780.1315777644210.7242720671812.27321079330.660744275244
91.4697680261.900646707110.8258470077342.821987057710.8636992313973.51839806715-0.127793290894-0.2824976419880.01278708383510.1154113026250.0403766866809-0.0780902878665-0.3862559732020.1485436979060.1152118164380.157745554827-0.02278916469230.03197740112240.138184538576-0.00078076609280.1734160470091.935052518147.586097904779.34293765911
102.78455601025-1.36715850242-1.091940435642.634028831090.7250593790724.861307625130.101578836750.4239966943050.197749042288-0.329896936915-0.155193801555-0.0972431513756-0.122863615193-0.3057746507270.05250057965880.143711127275-0.0167890898459-0.02137863520570.2142227363520.01589728244070.169946834262-18.6311537138-18.8094974183-38.9943067486
112.229010259410.8907183369241.170217037171.848757045631.136779365073.15386785959-0.0421648985602-0.008998331645190.157986354709-0.09041341206560.0209711648519-0.123768062407-0.385891082575-0.0362185287578-0.03488590661740.1359421059790.02465783159930.0002863923674410.124384614774-0.02342677476210.178124983991-10.2963936222-8.22681593083-22.8539528891
121.21565002480.867525485093-0.2546508077320.873907692123-0.05087976954542.091749479840.00211111261653-0.09623129172770.0916618251954-8.4382351366E-50.008214012170880.173923949066-0.112685613245-0.0718125319693-0.09274415248090.1336409994630.0331234977684-0.01111040510760.171341066568-0.01532764324220.226330745289-17.1906078437-12.4979508342-22.9392654895
130.1547529863740.354438218989-0.5291461875073.41547639986-0.4476647976632.6650725886-0.0688468892392-0.45379223268-0.04833444747480.3720809711350.0192367902702-0.4457777754620.04886679219830.2123870310650.1448430837220.147240353675-0.0142116870002-0.01186640977570.2422834617970.0300008988720.165206524011-9.93082659182-22.0962574882-21.1450899631
141.542359571330.4183483805080.8185056616262.30791543468-0.7769887454233.073230662310.086407904672-0.319164661413-0.03176710894550.131411433723-0.0729297347523-0.04036113179920.00554680911656-0.04523743590790.04856510629790.153250849544-0.00636593307945-0.0001376771377690.137893336367-0.03159951366730.108632626331-15.4730024743-25.0442544304-26.1518425282
152.76319945909-2.140211239711.879804333152.97760271648-0.1737918634473.749269134510.0278672810152-0.168170044179-0.254856216853-0.07942239504040.0186842057499-0.06015412316180.514946302345-0.18389332001-0.02199758670070.193944949515-0.00460738815302-0.007984121877240.138303274361-0.01950353885280.174676991443-16.1558438393-28.2442736027-33.1199305828
162.288004923121.945107794812.16794327826.986782473654.008640873792.959622219630.375753503847-0.0772748554419-0.1629806586830.0101629744131-0.131998431882-0.4795343232160.293713205409-0.156093659451-0.02010802641210.3576331729940.0345471449563-0.01308298934840.242775557549-0.01140969197170.199885235002-9.12804780568-31.7813150839-42.1096473126
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 3 through 15 )
2X-RAY DIFFRACTION2chain 'A' and (resid 16 through 39 )
3X-RAY DIFFRACTION3chain 'A' and (resid 40 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 105 )
7X-RAY DIFFRACTION7chain 'A' and (resid 106 through 135 )
8X-RAY DIFFRACTION8chain 'A' and (resid 136 through 146 )
9X-RAY DIFFRACTION9chain 'A' and (resid 147 through 169 )
10X-RAY DIFFRACTION10chain 'B' and (resid 3 through 39 )
11X-RAY DIFFRACTION11chain 'B' and (resid 40 through 72 )
12X-RAY DIFFRACTION12chain 'B' and (resid 73 through 90 )
13X-RAY DIFFRACTION13chain 'B' and (resid 91 through 105 )
14X-RAY DIFFRACTION14chain 'B' and (resid 106 through 135 )
15X-RAY DIFFRACTION15chain 'B' and (resid 136 through 157 )
16X-RAY DIFFRACTION16chain 'B' and (resid 158 through 169 )

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