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- PDB-6x5n: Crystal structure of a stabilized PAN ENE bimolecular triplex wit... -

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Basic information

Entry
Database: PDB / ID: 6x5n
TitleCrystal structure of a stabilized PAN ENE bimolecular triplex with a GC-clamped polyA tail, in complex with Fab-BL-3,6
Components
  • Heavy chain Fab Bl-3 6
  • Light chain Fab BL-3 6
  • ggPAN RNA (39-MER)
  • ggcA9 RNA (12-MER)
KeywordsImmune System/RNA / Viral encoded RNA / RNA therapeutics / structure-function studies / Small molecules binding / PAN Triplex / ggENE / ggcA9 / RNA / Immune System-RNA complex
Function / homologyRNA / RNA (> 10)
Function and homology information
Biological speciesMus musculus (house mouse)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.3 Å
AuthorsSwain, M. / Li, M. / Woldawer, A. / LeGrice, S.F.J.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Cancer Institute (NIH/NCI) United States
CitationJournal: Nucleic Acids Res. / Year: 2021
Title: Dynamic bulge nucleotides in the KSHV PAN ENE triple helix provide a unique binding platform for small molecule ligands.
Authors: Swain, M. / Ageeli, A.A. / Kasprzak, W.K. / Li, M. / Miller, J.T. / Sztuba-Solinska, J. / Schneekloth, J.S. / Koirala, D. / Piccirili, J. / Fraboni, A.J. / Murelli, R.P. / Wlodawer, A. / ...Authors: Swain, M. / Ageeli, A.A. / Kasprzak, W.K. / Li, M. / Miller, J.T. / Sztuba-Solinska, J. / Schneekloth, J.S. / Koirala, D. / Piccirili, J. / Fraboni, A.J. / Murelli, R.P. / Wlodawer, A. / Shapiro, B.A. / Baird, N. / Le Grice, S.F.J.
History
DepositionMay 26, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 1, 2020Provider: repository / Type: Initial release
Revision 2.0Feb 3, 2021Group: Advisory / Atomic model ...Advisory / Atomic model / Author supporting evidence / Data collection / Database references / Derived calculations / Refinement description / Structure summary
Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / citation / citation_author / ndb_struct_na_base_pair / ndb_struct_na_base_pair_step / pdbx_entity_instance_feature / pdbx_entry_details / pdbx_nonpoly_scheme / pdbx_refine_tls / pdbx_struct_sheet_hbond / pdbx_unobs_or_zero_occ_atoms / pdbx_validate_close_contact / pdbx_validate_rmsd_angle / pdbx_validate_rmsd_bond / pdbx_validate_torsion / refine / refine_hist / refine_ls_restr / refine_ls_shell / struct / struct_conf / struct_conn / struct_mon_prot_cis / struct_ncs_dom_lim / struct_sheet / struct_sheet_order / struct_sheet_range / struct_site / struct_site_gen
Item: _citation.title / _ndb_struct_na_base_pair.buckle ..._citation.title / _ndb_struct_na_base_pair.buckle / _ndb_struct_na_base_pair.hbond_type_12 / _ndb_struct_na_base_pair.hbond_type_28 / _ndb_struct_na_base_pair.i_auth_asym_id / _ndb_struct_na_base_pair.i_auth_seq_id / _ndb_struct_na_base_pair.i_label_asym_id / _ndb_struct_na_base_pair.i_label_comp_id / _ndb_struct_na_base_pair.i_label_seq_id / _ndb_struct_na_base_pair.j_auth_asym_id / _ndb_struct_na_base_pair.j_auth_seq_id / _ndb_struct_na_base_pair.j_label_asym_id / _ndb_struct_na_base_pair.j_label_comp_id / _ndb_struct_na_base_pair.j_label_seq_id / _ndb_struct_na_base_pair.opening / _ndb_struct_na_base_pair.pair_name / _ndb_struct_na_base_pair.propeller / _ndb_struct_na_base_pair.shear / _ndb_struct_na_base_pair.stagger / _ndb_struct_na_base_pair.stretch / _ndb_struct_na_base_pair_step.helical_rise / _ndb_struct_na_base_pair_step.helical_twist / _ndb_struct_na_base_pair_step.i_auth_asym_id_1 / _ndb_struct_na_base_pair_step.i_auth_asym_id_2 / _ndb_struct_na_base_pair_step.i_auth_seq_id_1 / _ndb_struct_na_base_pair_step.i_auth_seq_id_2 / _ndb_struct_na_base_pair_step.i_label_asym_id_1 / _ndb_struct_na_base_pair_step.i_label_asym_id_2 / _ndb_struct_na_base_pair_step.i_label_comp_id_1 / _ndb_struct_na_base_pair_step.i_label_comp_id_2 / _ndb_struct_na_base_pair_step.i_label_seq_id_1 / _ndb_struct_na_base_pair_step.i_label_seq_id_2 / _ndb_struct_na_base_pair_step.inclination / _ndb_struct_na_base_pair_step.j_auth_asym_id_1 / _ndb_struct_na_base_pair_step.j_auth_asym_id_2 / _ndb_struct_na_base_pair_step.j_auth_seq_id_1 / _ndb_struct_na_base_pair_step.j_auth_seq_id_2 / _ndb_struct_na_base_pair_step.j_label_asym_id_1 / _ndb_struct_na_base_pair_step.j_label_asym_id_2 / _ndb_struct_na_base_pair_step.j_label_comp_id_1 / _ndb_struct_na_base_pair_step.j_label_comp_id_2 / _ndb_struct_na_base_pair_step.j_label_seq_id_1 / _ndb_struct_na_base_pair_step.j_label_seq_id_2 / _ndb_struct_na_base_pair_step.rise / _ndb_struct_na_base_pair_step.roll / _ndb_struct_na_base_pair_step.shift / _ndb_struct_na_base_pair_step.slide / _ndb_struct_na_base_pair_step.step_name / _ndb_struct_na_base_pair_step.tilt / _ndb_struct_na_base_pair_step.tip / _ndb_struct_na_base_pair_step.twist / _ndb_struct_na_base_pair_step.x_displacement / _ndb_struct_na_base_pair_step.y_displacement / _pdbx_entry_details.has_ligand_of_interest / _pdbx_nonpoly_scheme.auth_seq_num / _pdbx_refine_tls.L[1][1] / _pdbx_refine_tls.L[1][2] / _pdbx_refine_tls.L[1][3] / _pdbx_refine_tls.L[2][2] / _pdbx_refine_tls.L[2][3] / _pdbx_refine_tls.L[3][3] / _pdbx_refine_tls.S[1][1] / _pdbx_refine_tls.S[1][2] / _pdbx_refine_tls.S[1][3] / _pdbx_refine_tls.S[2][1] / _pdbx_refine_tls.S[2][2] / _pdbx_refine_tls.S[2][3] / _pdbx_refine_tls.S[3][1] / _pdbx_refine_tls.S[3][2] / _pdbx_refine_tls.S[3][3] / _pdbx_refine_tls.T[1][1] / _pdbx_refine_tls.T[1][2] / _pdbx_refine_tls.T[1][3] / _pdbx_refine_tls.T[2][2] / _pdbx_refine_tls.T[2][3] / _pdbx_refine_tls.T[3][3] / _pdbx_refine_tls.origin_x / _pdbx_refine_tls.origin_y / _pdbx_refine_tls.origin_z / _refine.B_iso_mean / _refine.ls_R_factor_R_free / _refine.ls_R_factor_R_work / _refine.ls_R_factor_obs / _refine.overall_SU_ML / _refine.pdbx_overall_phase_error / _refine_hist.number_atoms_total / _refine_hist.pdbx_number_atoms_nucleic_acid / _refine_ls_restr.dev_ideal / _refine_ls_restr.number / _refine_ls_shell.R_factor_R_free / _refine_ls_shell.R_factor_R_work / _struct.title / _struct_conf.beg_auth_seq_id / _struct_conf.beg_label_seq_id / _struct_conf.pdbx_PDB_helix_length / _struct_mon_prot_cis.pdbx_omega_angle / _struct_ncs_dom_lim.selection_details / _struct_sheet.number_strands
Description: Ligand geometry / Provider: author / Type: Coordinate replacement
Revision 2.1Dec 22, 2021Group: Advisory / Database references
Category: citation / citation_author ...citation / citation_author / database_2 / pdbx_unobs_or_zero_occ_atoms
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.2Dec 29, 2021Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 2.3Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
l: Light chain Fab BL-3 6
h: Heavy chain Fab Bl-3 6
H: Heavy chain Fab Bl-3 6
L: Light chain Fab BL-3 6
R: ggPAN RNA (39-MER)
A: ggcA9 RNA (12-MER)
r: ggPAN RNA (39-MER)
a: ggcA9 RNA (12-MER)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)152,04110
Polymers151,8498
Non-polymers1922
Water1,13563
1
l: Light chain Fab BL-3 6
h: Heavy chain Fab Bl-3 6
r: ggPAN RNA (39-MER)
a: ggcA9 RNA (12-MER)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)76,0215
Polymers75,9254
Non-polymers961
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
H: Heavy chain Fab Bl-3 6
L: Light chain Fab BL-3 6
R: ggPAN RNA (39-MER)
A: ggcA9 RNA (12-MER)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)76,0215
Polymers75,9254
Non-polymers961
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)43.299, 76.182, 110.523
Angle α, β, γ (deg.)72.223, 88.584, 86.569
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
12
22
13
23
14
24

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111GGAAchain 'A'AF1 - 121 - 12
211GGAAchain 'a'aH1 - 121 - 12
122GLUGLUSERSERchain 'H'HC4 - 2271 - 224
222GLUGLUSERSERchain 'h'hB4 - 2271 - 224
133SERSERGLUGLUchain 'L'LD1 - 2141 - 214
233SERSERGLUGLUchain 'l'lA1 - 2141 - 214
144GGUU(chain 'R' and (resid 1 through 30 or resid 33...RE1 - 301 - 30
154CCCC(chain 'R' and (resid 1 through 30 or resid 33...RE33 - 3933 - 39
244GGUU(chain 'r' and (resid 1 through 30 or resid 33...rG1 - 301 - 30
254CCCC(chain 'r' and (resid 1 through 30 or resid 33...rG33 - 3933 - 39

NCS ensembles :
ID
1
2
3
4

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Components

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RNA chain , 2 types, 4 molecules RrAa

#3: RNA chain ggPAN RNA (39-MER)


Mass: 24763.496 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#4: RNA chain ggcA9 RNA (12-MER)


Mass: 3913.488 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Antibody , 2 types, 4 molecules lLhH

#1: Antibody Light chain Fab BL-3 6


Mass: 23394.891 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Mus musculus (house mouse)
#2: Antibody Heavy chain Fab Bl-3 6


Mass: 23852.641 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Mus musculus (house mouse)

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Non-polymers , 2 types, 65 molecules

#5: Chemical ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO4 / Feature type: SUBJECT OF INVESTIGATION
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 63 / 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: 2.28 Å3/Da / Density % sol: 46.1 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8 / Details: 0.1 M Tris HCL, 0.2 M Li2SO4, 22% PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 20, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.3→72.43 Å / Num. obs: 18323 / % possible obs: 90.8 % / Redundancy: 2.3 % / Biso Wilson estimate: 82.53 Å2 / Rsym value: 0.045 / Net I/σ(I): 12.1
Reflection shellResolution: 3.3→3.56 Å / Rmerge(I) obs: 0.108 / Num. unique obs: 3255

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Processing

Software
NameVersionClassification
PHENIX1.16_3549refinement
XDSdata reduction
SCALEPACKdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6b14

6b14


Resolution: 3.3→37.99 Å / SU ML: 0.4562 / Cross valid method: FREE R-VALUE / σ(F): 2.18 / Phase error: 30.8657
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2668 613 3.35 %
Rwork0.184 17687 -
obs0.1868 18300 90.76 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 112.78 Å2
Refinement stepCycle: LAST / Resolution: 3.3→37.99 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6642 2164 10 63 8879
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00999218
X-RAY DIFFRACTIONf_angle_d1.335912996
X-RAY DIFFRACTIONf_chiral_restr0.06231546
X-RAY DIFFRACTIONf_plane_restr0.00871282
X-RAY DIFFRACTIONf_dihedral_angle_d11.7175266
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.3-3.630.29331290.22543936X-RAY DIFFRACTION80.77
3.63-4.160.34891680.2244615X-RAY DIFFRACTION95.49
4.16-5.240.25071900.17534527X-RAY DIFFRACTION93.06
5.24-37.990.23241260.15984609X-RAY DIFFRACTION93.73
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)
18.433787147140.537876303127-1.914531321988.66558672313-4.634396297476.70431325142-0.265668402413-1.032783294341.075628310760.2435521027580.4215058276150.388096559699-0.4742133519780.385400588781-0.2137581407910.784961437609-0.06629623650070.1423559490940.643251746088-0.337845966240.91257819167939.395141185248.514281837198.3744351406
23.85658247619-0.8409884514621.650054581278.81424247828-2.745753918984.69155261532-0.314374631357-0.1296348058940.5378102390380.1396796223950.18826638554-0.386098517795-0.7967719899450.5079235860020.07258702016240.539838895037-0.2592910223630.1411104484680.51587276831-0.1514494775940.6215721657846.359482655542.451115380596.8645465849
36.796394391452.819739357364.569586990321.146359073091.871482052863.06972366815-1.040000441931.240301726811.59195953072-1.441472137710.8437587903631.5034297344-0.619254794986-0.3858341146240.2470496184791.16690257869-0.306886666438-0.3050901531980.8744607381170.207565889171.0449493334734.440864748553.056644998374.399401277
46.291700671564.348006617987.269660506775.700959083676.64405847562.05030016121-1.062944381320.9986985821160.601759281343-1.560611193451.053695427941.03999501498-1.28589967062-0.27705257496-0.1151788609391.66276189358-0.454917687475-0.1274255113941.356824384440.4937145970821.0393786864923.311230486445.37202833665.7083161323
52.71702062995-1.22681002661-2.044940098460.6309859339460.9885141257541.58300801315-0.2881928001761.941214768631.33729178474-0.923710427359-0.2747924548460.237477339487-0.81830778881-0.3041362751520.6073594534291.537914540550.222923259525-0.1303709265720.9134469078420.3787852652841.2354425548515.715073818347.477468020869.1808113406
60.50114840556-1.234894129530.155260312353.17803496902-0.8793250575623.1718318256-0.03364210342760.783047573347-0.0742586905552-1.020075989580.3691083454380.9515892717960.173448257978-0.406980171033-0.2900728320121.31427503234-0.233057626556-0.3236446253331.0785376290.4067676082730.99012942941524.039834981645.022069768666.9578179829
74.60386520461.02675450991.661294257220.972801172873-0.1371899016310.93723736681-0.2451716166670.64393599710.274101141333-1.574463185260.6952425185830.785705961332-0.133714228619-0.179293576665-0.2668564803812.07937597814-0.477850694824-0.5999747435231.335849223930.7538903458391.2200200200321.761024047454.246836229861.5260293314
87.87061817536-3.421311729331.119495340164.692441471881.325328028346.526451944170.02191617125381.16516409826-0.249349734415-0.692528316624-0.183561018112-0.09377271065430.4277336047130.08802148698890.05361943378570.540430837359-0.09627423604120.08867663961650.4011912754830.01769256730420.37390321570238.437582808621.104282170685.392303252
93.2928189683-0.2862691309882.846468451712.013634705190.09432507738663.411675810730.309446091883-0.0870187114616-0.1900330168510.199251988875-0.01838605737610.3676128000580.2544573699640.352314511089-0.252983696260.313034643857-0.1197601908670.07454392307070.5720431325780.07465035852660.4147677427844.249710768723.3889788895.602261337
102.03080195584-5.38747724799-5.143657517232.050854989881.89460019926.52069485176-0.0425680996641-1.15130018677-1.23152895530.339106634906-0.05719224481270.8067251356160.4377112979050.0002860873569520.04479528092940.548378649715-0.1165637897540.02978675369710.663278513191-0.05175748586320.74977532945540.226666206517.162459511295.6860474118
115.335789825680.3859755149884.907535803452.82931325316-0.355562283568.07747633084-0.140364688128-0.16888651370.08146437500810.1625560835290.14310371953-0.0225718532658-0.3999059756460.4003407427750.01670383758020.564012702015-0.07080080494230.05801725972020.338497147151-0.05761752045890.31306936718344.124528394828.189970327194.764927052
124.53120397921-0.0639995689944-1.741187270865.4815094606-3.578584582025.44558234409-0.3375255387731.552476518090.16594714136-1.425703248440.728531577621-0.0528033619084-0.471489796316-0.652284932268-0.4401801305491.1606818199-0.3423868364710.07703349370190.8727146666020.003908037923660.59482488997629.499448362433.367395331567.8443623301
134.30030719241-3.5020943454-0.6802878042055.23853021157-0.6850899160419.02057874175-0.6019356052051.65638061763-0.138658214971-1.693951744530.206255320821-0.8049665157240.09960910182270.6475965145770.4480773713441.08798493023-0.349257476750.2020293843771.00769108867-0.06311192849490.70690673309334.756357089637.111527613264.7105402049
145.902153851262.24241065644-2.451865924085.50489663986-5.508461725066.9343052875-0.5324396833441.34715425819-0.108846333894-1.01489344440.533770373424-0.114542724873-1.83756269420.805224958287-0.03042125997491.87208562563-0.488114157755-0.06396261685510.958410981747-0.2369922823980.83046379209131.40411494129.844530856959.3631244789
152.05177675233-1.28432364652-1.635707467322.25330668589-0.7474146538234.165086922550.9224553632190.548899174003-0.57715270979-0.435599168303-0.5616449471070.02631149248110.3861998334611.29259177568-0.3281486830560.7007850326720.335222199989-0.1427314084621.08914877435-0.2142838426790.62445681081518.80374365244.48840300372.56246534633
162.015174440320.8868615781453.936115411329.61199969917-0.1984627828127.302735640910.3336745152971.67145130676-0.801469613088-0.6412402814440.104890208199-0.01635263046970.007070445062450.986976173989-0.4274516908580.4403751700820.1365107424090.0417754876890.982025873632-0.108065080540.56783207256215.899984470849.8345688923-0.0905039295038
178.22743279752-4.88049826229-4.036724621085.727343551211.121012132072.634661924130.4665256490970.39068299314-0.535868869829-0.04155563213070.0799531298794-0.1916485255450.7937867822011.30599964862-0.34975717850.7434660614610.444922229279-0.2249051376021.24494359919-0.4443524795410.70125817211918.803832075439.68518410762.77639590258
184.290170607240.214273172555-0.3914850803164.637841378313.829010715493.55686403615-0.396721945003-1.91623964937-1.389083200111.864002581761.56898814951.460037841881.49521197287-0.657636030973-1.128307119721.299421091220.4260672334530.02597241564241.534157189170.4030690360551.069515201673.7232289346630.588397272432.3449529675
195.59796158743-4.110936826940.9693275715317.23512036119-4.451441564798.873255381550.00457076467407-0.734438512707-0.6169808422730.7922529658580.520281643042-0.1108072499020.6622315219731.29873612833-0.5476813376030.8368553300280.263916056743-0.2736169159171.00726807854-0.2264018988861.006357632668.9755623619232.544485158425.1186486554
209.55621671624-3.941401781170.1789095851612.04394782005-6.632273356746.12282582839-0.608101517637-1.63900216779-0.962279465621.546041684660.9715753412710.4289899473780.1890075808860.396761722988-0.3700971145591.917756456580.483586674501-0.6179738466231.058224102620.05819244001061.8128883550110.733147918525.773525819332.5910185217
212.068562431012.83921042447-0.7188300034595.017068394560.1228461762856.671617530990.481237924201-2.03777815215-0.9781099449171.846382731310.468393720262-0.1011045167630.7554715840.625986889116-0.8395297677081.50777971230.483976634474-0.1527387329611.421678583110.1959567590461.0543795058610.715729862735.363828242336.6082551366
220.2252114041090.1353045845930.07510501314550.1271055601480.09476003223241.767640402250.2026568418970.20299461426-0.2722872127520.167215297522-0.0958956041349-0.232111266722-0.110961891361-0.0769357370884-0.02776158397282.559801650740.938864684175-1.270487900181.32590105608-0.8877213003321.6194777389116.630929559118.8223858474-2.81645249003
230.96874054196-0.203670872587-0.001970555461460.315942515345-0.236383796620.2333262213070.1018982977080.521995098971-0.513796447115-0.219745028158-0.1534484673320.02921031854470.9051481573050.479388242458-0.05314432218581.815233626031.9054545671-0.4614936212131.29629893187-0.6899252346520.96204822186825.550565009724.9040840011-1.96640852223
242.33438567743-1.280598206760.6278697891522.31759916706-0.8000821509532.120618715480.2205387764420.503515237582-0.295464133421-0.397678677472-0.3512881731860.08572437881120.09430316265010.2328229905740.1003919083091.733269961711.05103075777-0.7484622831341.20167523335-0.5438186728721.1162702323319.792264358625.79671793840.212916900007
253.044882772541.730040601661.449607530076.05882182084-5.729693040149.089589952611.218114085620.179718561192-1.24763338996-0.4449443251610.7485454824060.8898808150761.44172621542-0.234176629113-1.998746492792.04287638460.486501090336-0.3795423971571.12531068204-0.1084164968661.4963841024411.087827813613.906441518520.9366465997
261.99987130848-1.31875661728.367659512481.96186637139-4.625307791912.00046745648-0.563319606595-1.29984826559-1.313347813651.247511068811.031958387070.9288349057330.616785180875-0.616212890869-0.4931871935411.559271399510.5135048128870.5005042233431.509239035180.6316592385761.83984794209-4.4745698024131.246084781637.1748384501
277.24903708091-2.417287916731.850794175047.315506138512.506747363081.971634663190.255527620067-0.207035444059-1.688732060250.2910067078850.939301342241.468441824290.719222643887-0.525807967895-1.157909660552.040728407740.14651008051-0.5679098809570.8604798144740.2722039724332.014961237536.6802038186514.652114668622.8029232582
281.184379264910.9452726324062.688433349190.8644486945792.185271013336.11055893725-0.140645263431-1.41163061702-2.596350809880.5133036191290.5573027746171.157488257982.45774636673-2.76415999543-0.4224097739851.62719513398-0.3368944491340.05093113089181.54479316390.7513606294322.21983802972-9.981382249816.060384976928.8298081557
296.23054105368-3.51968923574-0.3515040127014.80056870783-0.3893232416867.310545413840.579004029427-0.17844194501-1.004366961390.7743589322470.868060544955-0.0497773746171.051990229980.217486596632-1.383320368031.553437213370.203633248153-0.801075156490.9339098600260.001396866501482.2667591920910.892089094419.464395002319.9980810088
300.153549648270.245906230224-0.02170170752390.388662262272-0.03157673601530.00348791108167-0.51680722004-0.784882521102-0.7653247510890.6920931357310.310469199894-0.6179216960491.53361547805-0.8954905036920.1784025499461.58662846989-0.1830966592250.07691831526271.339991674150.4414244174531.72309035523-7.5062773311721.337461980134.0491060546
316.500963346062.046233921183.30601692541.67965173627-0.6931251178844.612745617890.991557596688-0.967198394102-1.160554212971.50487696710.166483450121-0.2558047901740.524817564623-1.0274723482-1.160087156391.75877684626-0.1686245234530.1532839371081.041050811570.4080656393511.5516450739-0.59204692228511.800942051234.0859403646
328.73205437623-5.9204491444-2.38169153888.34291934949-1.013794888496.832514798870.9212486155951.67942388515-0.80356192511-2.53670195192-0.4108955776090.7163576691380.8960122495090.512975367153-0.5108334493861.978634277940.240639433106-0.1418281986592.147214752850.01911168038550.85759937673940.7918833340.9045355925-45.2739247588
333.96659560504-6.087829908674.539324911912.00461597575-2.463565114272.008392851080.6374151535810.722035063052-0.113249628266-0.231555752015-0.186680739831.12587793042-0.7965446297010.113003623825-0.4356900021751.21100036071-0.0423506325980.2769623553671.417807091330.01773413373081.1837612248531.622454707143.94806665-30.4960195839
341.481436722421.78996525889-2.045263348225.479589505122.196067523869.15352253173-0.980758010408-1.1688053115-0.888247109935-0.5115505852180.853321947736-0.0192021210979-0.4697786493170.03835971751430.1296365535990.9929606213220.5143011800440.1238187740391.558285374540.03187062985550.8623900727736.353763831743.252966355-16.5610141258
357.47794581946-0.17795243438-1.372795146372.00666591129-2.119958070698.31270668580.7749870834752.55479941687-2.36198831961-3.65960289958-0.04539650272060.9874982758552.90397027854-1.12756523123-0.6776034332772.43132223975-0.331681690723-0.1769442135271.39973967684-0.2387737819121.4307687596132.721897411836.1074351231-39.3502488644
365.21611175869-0.1398883105294.308140846083.39440382856-2.111539836694.733229548340.3660918871310.774604612207-0.64205661893-0.495401020037-0.2207380215711.257834973481.43123194461-0.307575063812-0.08841428770742.229241190410.3300279395780.02680147040291.56830224330.1974443661281.3093113386532.82468107345.9420659171-51.7624424394
379.474145403817.47775906241.998863756132.00807372001-5.385196733562.008554663290.6460046841753.924893041791.89965341849-1.223907579862.28925330592-0.67770093022-1.3394929063-0.0930300328716-3.049538132881.9070757088-0.1278104437650.6889310049711.926719436660.07133497310181.6125479672352.918147615746.6340864546-60.3940595411
389.01638174054-1.99223512379-5.485339119683.212090547411.343433514693.350192757771.158951031470.4518626547020.224437538328-1.02912296765-0.111968376267-0.147691378498-0.713665578250.210876663476-1.09584289581.713550359180.1447804575470.02293152179341.963249908290.003631684025941.0269786985843.688731925544.5905885994-46.5326463339
392.40752812411-0.362872462834-1.863038092790.50102899804-1.481853514627.633612903930.364814169024-0.441990561918-0.004847453870761.014168704590.6375827194560.362577076296-1.40027040289-1.0304354599-1.027393464741.62299388148-0.1956496408120.1155503311171.112466225540.06121987122730.65362115458360.138284958925.2128184168125.906645574
402.68530444175-0.2524794837493.25961101811.37208094748-0.4704355553348.90385864445-0.0906105079047-0.682021192457-0.4426800490321.805644534140.5909440443160.0115484207488-2.007492174461.06373297557-0.5059429017081.75824410204-0.1298524145670.01844263668341.172880359910.02553112589160.85129334228960.302787564523.2571449771132.323994367
416.387615689211.572893767181.970435622672.058925677720.05409258275554.233268249850.0442825339638-0.754520509505-0.07026576423820.8301803011790.262322107766-0.5891722539890.604242537942-0.393175910489-0.27284532811.881122054620.213208526162-0.1904727615911.42038377341-0.06169592467020.99366955410866.437311294221.1904530776142.255253401
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'l' and (resid 1 through 26 )
2X-RAY DIFFRACTION2chain 'l' and (resid 27 through 102 )
3X-RAY DIFFRACTION3chain 'l' and (resid 103 through 119 )
4X-RAY DIFFRACTION4chain 'l' and (resid 120 through 151 )
5X-RAY DIFFRACTION5chain 'l' and (resid 152 through 164 )
6X-RAY DIFFRACTION6chain 'l' and (resid 165 through 192 )
7X-RAY DIFFRACTION7chain 'l' and (resid 193 through 215 )
8X-RAY DIFFRACTION8chain 'h' and (resid 4 through 20 )
9X-RAY DIFFRACTION9chain 'h' and (resid 21 through 63 )
10X-RAY DIFFRACTION10chain 'h' and (resid 64 through 86 )
11X-RAY DIFFRACTION11chain 'h' and (resid 87 through 115 )
12X-RAY DIFFRACTION12chain 'h' and (resid 116 through 165 )
13X-RAY DIFFRACTION13chain 'h' and (resid 166 through 212 )
14X-RAY DIFFRACTION14chain 'h' and (resid 213 through 228 )
15X-RAY DIFFRACTION15chain 'H' and (resid 4 through 63 )
16X-RAY DIFFRACTION16chain 'H' and (resid 64 through 86 )
17X-RAY DIFFRACTION17chain 'H' and (resid 87 through 123 )
18X-RAY DIFFRACTION18chain 'H' and (resid 124 through 157 )
19X-RAY DIFFRACTION19chain 'H' and (resid 158 through 187 )
20X-RAY DIFFRACTION20chain 'H' and (resid 188 through 200 )
21X-RAY DIFFRACTION21chain 'H' and (resid 201 through 228 )
22X-RAY DIFFRACTION22chain 'L' and (resid 1 through 26 )
23X-RAY DIFFRACTION23chain 'L' and (resid 27 through 76 )
24X-RAY DIFFRACTION24chain 'L' and (resid 77 through 102 )
25X-RAY DIFFRACTION25chain 'L' and (resid 103 through 119 )
26X-RAY DIFFRACTION26chain 'L' and (resid 120 through 133 )
27X-RAY DIFFRACTION27chain 'L' and (resid 134 through 146 )
28X-RAY DIFFRACTION28chain 'L' and (resid 147 through 159 )
29X-RAY DIFFRACTION29chain 'L' and (resid 160 through 175 )
30X-RAY DIFFRACTION30chain 'L' and (resid 176 through 197 )
31X-RAY DIFFRACTION31chain 'L' and (resid 198 through 215 )
32X-RAY DIFFRACTION32chain 'R' and (resid 1 through 5 )
33X-RAY DIFFRACTION33chain 'R' and (resid 6 through 10 )
34X-RAY DIFFRACTION34chain 'R' and (resid 11 through 25 )
35X-RAY DIFFRACTION35chain 'R' and (resid 26 through 30 )
36X-RAY DIFFRACTION36chain 'R' and (resid 31 through 35 )
37X-RAY DIFFRACTION37chain 'R' and (resid 36 through 39 )
38X-RAY DIFFRACTION38chain 'A' and (resid 1 through 12 )
39X-RAY DIFFRACTION39chain 'r' and (resid 1 through 15 )
40X-RAY DIFFRACTION40chain 'r' and (resid 16 through 39 )
41X-RAY DIFFRACTION41chain 'a' and (resid 1 through 12 )

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