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- PDB-6x5m: Crystal structure of a stabilized PAN ENE bimolecular triplex wit... -

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Basic information

Entry
Database: PDB / ID: 6x5m
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: 2.5 Å
AuthorsSwain, M. / Li, M. / Wlodawer, A. / Le Grice, 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 1.0Jun 24, 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 / Source and taxonomy / 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_distant_solvent_atoms / pdbx_entity_instance_feature / pdbx_entity_src_syn / pdbx_entry_details / pdbx_nonpoly_scheme / pdbx_refine_tls / pdbx_struct_sheet_hbond / pdbx_validate_close_contact / pdbx_validate_peptide_omega / pdbx_validate_planes / pdbx_validate_rmsd_angle / pdbx_validate_torsion / refine / refine_ls_restr / refine_ls_shell / software / struct / struct_conn / struct_mon_prot_cis / struct_sheet_range / struct_site / 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.occupancy / _atom_site_anisotrop.U[1][1] / _atom_site_anisotrop.U[1][2] / _atom_site_anisotrop.U[1][3] / _atom_site_anisotrop.U[2][2] / _atom_site_anisotrop.U[2][3] / _atom_site_anisotrop.U[3][3] / _citation.title / _citation_author.name / _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.opening / _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.inclination / _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.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_entity_src_syn.pdbx_beg_seq_num / _pdbx_entity_src_syn.pdbx_end_seq_num / _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 / _pdbx_struct_sheet_hbond.range_1_auth_comp_id / _pdbx_struct_sheet_hbond.range_1_auth_seq_id / _pdbx_struct_sheet_hbond.range_1_label_comp_id / _pdbx_struct_sheet_hbond.range_1_label_seq_id / _pdbx_struct_sheet_hbond.range_2_auth_comp_id / _pdbx_struct_sheet_hbond.range_2_auth_seq_id / _pdbx_struct_sheet_hbond.range_2_label_comp_id / _pdbx_struct_sheet_hbond.range_2_label_seq_id / _pdbx_validate_peptide_omega.omega / _pdbx_validate_planes.rmsd / _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_ls_restr.dev_ideal / _refine_ls_shell.R_factor_R_free / _refine_ls_shell.R_factor_R_work / _struct.title / _struct_mon_prot_cis.pdbx_omega_angle / _struct_sheet_range.beg_auth_comp_id / _struct_sheet_range.beg_auth_seq_id / _struct_sheet_range.beg_label_comp_id / _struct_sheet_range.beg_label_seq_id
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 / _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
Water1,17165
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)43.128, 76.260, 110.664
Angle α, β, γ (deg.)71.899, 88.591, 86.579
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
144GGCCchain 'R'RE1 - 391 - 39
244GGCCchain 'r'rG1 - 391 - 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, 67 molecules

#5: Chemical ChemComp-SO4 / SULFATE ION


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


Mass: 18.015 Da / Num. of mol.: 65 / 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: 2.27 Å3/Da / Density % sol: 45.91 %
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 EIGER2 X 16M / Detector: PIXEL / Date: Feb 15, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.5→92.38 Å / Num. obs: 41850 / % possible obs: 90.4 % / Redundancy: 1.9 % / Biso Wilson estimate: 77.1 Å2 / Rmerge(I) obs: 0.091 / Net I/σ(I): 2.5
Reflection shellResolution: 2.5→2.59 Å / Rmerge(I) obs: 2.015 / Num. unique obs: 3417 / % possible all: 70.1

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Processing

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

6b14


Resolution: 2.5→38.04 Å / SU ML: 0.5205 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 34.7203
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2794 1299 3.14 %
Rwork0.2068 40119 -
obs0.209 41418 89.47 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 117.77 Å2
Refinement stepCycle: LAST / Resolution: 2.5→38.04 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6642 2164 10 65 8881
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00929218
X-RAY DIFFRACTIONf_angle_d1.380312996
X-RAY DIFFRACTIONf_chiral_restr0.0611546
X-RAY DIFFRACTIONf_plane_restr0.00981282
X-RAY DIFFRACTIONf_dihedral_angle_d12.83795266
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.5-2.60.4069950.36283177X-RAY DIFFRACTION63.74
2.6-2.720.41841550.36274631X-RAY DIFFRACTION92.32
2.72-2.860.39641870.33544641X-RAY DIFFRACTION94.24
2.86-3.040.361670.2944621X-RAY DIFFRACTION93.19
3.04-3.280.38691440.27374488X-RAY DIFFRACTION89.82
3.28-3.60.30711430.22234553X-RAY DIFFRACTION91.2
3.6-4.130.27261390.20484681X-RAY DIFFRACTION94.44
4.13-5.20.22521240.16824568X-RAY DIFFRACTION91.18
5.2-38.040.23131450.16534759X-RAY DIFFRACTION95.02
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)
17.6653032994-3.11624140047-0.8534806051833.06607908025-2.522987782374.02032405277-0.208986091344-1.021188786050.8810989816180.7690911868210.3269971973680.178581481897-0.776469464760.405401051065-0.312260084490.821888437974-0.06161699534060.1043567300190.750683987584-0.2373072486830.7356157225139.355938091848.780978680798.4488836142
24.21762814875-0.574200291828-1.039958643179.34157078334-2.295226092057.68502982955-0.162116952751-0.621934066720.04995543244050.6690671203050.145918023602-0.1148925342010.416472551027-0.03186981984460.04366850198620.469489842064-0.0400652457631-0.02972086426690.596707892783-0.05916385797060.50688447089144.585347120340.3251640908102.060212243
33.24247184202-2.034025553011.374560065348.5077366528-2.19157497664.88411054341-0.0989813121018-0.4287883923010.8978466878480.2679418284430.183531361573-0.172692791316-0.7128128219920.579536487962-0.1601084922240.659497905621-0.1815248598150.0643731460350.611802378051-0.1505095002670.53975936229246.537194770743.168006910295.7826487035
47.451387841733.566593554453.706578889133.54297577368-0.3855857200584.29450872004-1.171583050451.07704163471.37025112873-0.8640837126680.9191973903071.13426386488-1.30900725068-0.04446032925740.124153360311.02333265982-0.182506174591-0.146614996590.7332778287050.1660512816270.90532722187934.308415609253.245150871874.4206793783
59.097365075392.32317277305-6.156890748725.47414867877-4.129515839119.26108977746-2.308206803713.822740936360.129502591113-2.610458782331.726479248520.0834914959933.14417088130.4893662756580.4819142039381.73952748487-0.651248214016-0.3181925126061.607808734420.05100169236741.1629375050219.207148257635.125010789358.1561606072
64.884115801024.911377921736.449166326165.65076187426.620715446468.22870215059-1.65449738498-0.2618800328911.90007495856-2.149230130150.3191544037021.78856194662-2.44477480547-1.335345281970.9623775261461.06592266274-0.128350310744-0.3438935258151.035025119780.2460085620141.2450843037825.902229075352.074671970470.5713483321
71.36561604589-0.238206829406-3.294571907234.978603614381.748744818518.37779677654-0.9724587580262.72582145392.32127046375-1.166294553640.2515015747171.10508274416-0.323609704486-2.302307801630.7234050160831.15863201090.0461870361163-0.3577977104071.397347134820.4191546047271.4853877962115.686690654347.524778492369.3397085005
88.770626209882.19095718435-0.5599824120212.5157397022.395650329993.40269941860.2808986964290.747240312165-0.640643081932-0.9052729287870.0653762557879-0.426811298618-0.5123095461230.301306933301-0.2105529205471.13814919253-0.19698107917-0.231702793180.7617718004170.2304417397010.87101209432334.248798134747.919514186874.031230264
92.379472982581.49740774036-1.356681355391.483647070690.01770556032950.985611785862-0.5633984746281.532219263641.09311776759-1.291514434950.002068740218321.276076353120.0491518922853-0.4344400648730.2192764576911.79190272883-0.448190096097-0.7285580965861.28557585090.5722220566851.5482800836718.028288082249.986355773860.1740759023
103.53920356265-2.126168989681.481209675272.554348457941.353170685713.356594137830.4127237491920.658084087495-0.140424140154-0.0777334499528-0.00695707808582-0.03870079882420.2924503757070.55171615173-0.4003981306450.559351399674-0.03834922625520.07095241941610.5422151963730.03150866991690.37873780090543.443808853221.807965517889.657572381
111.94715246841-1.264881483723.074351039526.14173901752-0.5720763603073.818615257090.2971917169950.406649837045-0.317246782061-0.0656391123896-0.1320193815910.792547311340.1078902396160.450873544185-0.2513305163410.521587365151-0.1293031477070.1590374660990.730002690468-0.01326779238010.46851895541341.192369873925.369661348699.4960048399
126.33471984766-2.00188599345-0.1867998232415.58755224470.2577997370865.744535189540.290004587965-0.00444659927409-1.044244435930.7101835860910.02323267220530.4418237470950.647546634521-0.597199890288-0.03372044760220.556589149841-0.1697731611770.02027829280930.592548316595-0.001793267807520.64367959051940.062760000117.383146000295.597280397
134.562079644951.090694922785.054210114684.485789099641.849280540825.008373112370.2039678747280.77881897267-1.44182416352-0.04180454893320.1786337256890.463304220183-0.106063597690.419756785791-0.4199913316560.620364405662-0.1145781727740.006521153977730.4970127514290.0741589080920.53136107412834.857564487525.143428753792.3920360743
145.00118143556-2.479386918923.292669769825.301312609330.2902566305883.22899364924-0.4769857454170.1672369683720.0296298130525-0.597102926421-0.05222990313730.246211680075-0.2715096903611.222296603080.4714473325980.737953976006-0.1743065186230.04636091091920.716977118877-0.09722169897160.46980891486954.066008693132.020550567497.5731331778
150.1611278708530.0502014576629-1.119233461290.744130606414-1.159667304745.33399766302-1.640802198812.15463401883-0.786315859723-0.9933060253871.38013957466-0.385687160983-0.946470099842-0.5403175567420.2399657842190.983389349131-0.39457352037-0.02804994354341.13851036685-0.03775633799190.33190368041128.336601793426.74847315675.0430357209
166.541513242934.6608160772-6.233170871195.97731966299-6.178382657226.22469528178-0.1637116255911.458607461580.917115990145-0.2478616297521.941307972370.717932822648-1.80796503274-0.776237271921-1.174154312861.60203135343-0.591009097482-0.03791236167721.23391353924-0.08354691123350.68509973698730.936161689338.381684625762.9508793439
170.434871017927-0.5510882763550.3999271533383.47337586587-0.8070967408326.78567420793-0.7577522278231.22614555423-0.255581080959-1.632300597030.577036726838-0.740403948445-0.3308116089890.9776770839170.3191970978651.18408335102-0.4295366107990.2256652038711.16256788084-0.1393394162870.76204482899434.521975131837.379158260464.7055412262
183.50776641613-1.483079670051.762108673627.67099901606-5.305935515333.87880795712-0.7583535752421.215828774030.297514937856-1.743270246960.242779941782-1.07750727718-0.05871278746870.6604102805720.3536533204811.67702743041-0.4943827847510.1071376572231.18822056203-0.2357854824480.84869276358331.962719260330.231999031259.1261933478
199.02683269575-1.2593211642-3.065640596275.35457245049-0.3273324874034.177223562180.30759381072-1.484157040141.05424446714-0.4018105453660.2712551590530.0832414407440.3619570352270.663338333909-0.5981409534060.6967960668950.0183528310457-0.04811259693720.771672598206-0.1258934796680.47297454875214.326963107445.801853109710.1763594753
206.408482062730.087137150049-1.168396987712.89340849444-3.309381348297.264883022280.27725092783-1.090401507090.7563101567160.167184774145-0.827187528376-0.415093398922-0.4957298763832.627455374850.6346131049570.6460829457620.0557383143388-0.0453605740091.38678661279-0.09885067854820.58788312691225.63988028648.12235815514.20000386634
212.21331991417-1.20171211805-0.9595065114931.645685256380.2365024666785.350484451940.7418066611720.1834694135-0.776126902829-0.886042076009-0.1324803710650.1949458277751.581185015781.45399518987-0.3197264995830.8195487429730.385134605533-0.2524988934530.956018053734-0.3161326469270.6218306150217.29694467241.3319094765-2.37313800047
227.70961911458-1.119570694930.295147349956.10997903198-1.453073571785.47995715480.5294844174110.814992195443-0.534880963047-0.733405080797-0.0289339162681-0.08712941672620.4762296233910.364907795886-0.3795827656330.638017799930.0691404686314-0.02134184485470.810535321917-0.02012569830340.45852080398715.913859062149.5864288058-0.0663816542386
233.77569940317-2.00349800651-4.24180560087.058416971080.9954607549015.355904339470.9412379511851.22674302141-1.19591368494-0.905998399704-0.3904180809281.091339728450.3498837935420.37243317707-0.1003966117910.635568985960.268799736606-0.1014635762320.688983998634-0.1438470926090.62214464418711.102525599741.81449835263.36312474926
242.158425901650.826875433108-3.958387785767.956665301212.165107850138.76006104862-0.203697998897-0.5256129134740.99897744816-0.95316479343-0.115740780666-1.080940712811.028311434461.934158884470.2036440461561.079939519610.603309152373-0.04251624420991.478832682980.0002168212527750.72415723449631.054306030636.3692556483-1.68544756814
257.56496833546-4.92871477751-3.844063938657.294232933670.667762018038.32741794232-0.138167222048-1.03948136601-0.4627969647840.736758524250.7032445460970.6944341363230.7287148552030.308905875846-0.6499219505530.6810675245520.0182791346463-0.0896508087620.843425985827-0.07955414541560.7340116604064.6417971654340.201143476220.7645915857
261.535487111141.69584314573-1.639698453842.0775636487-1.818236763211.72662346775-1.08668164899-2.0553107238-1.640681690151.60614500321.838687518281.822426630681.30468610201-1.03133957998-1.35159281032.119706584760.6272612551540.2434375166241.574411974310.7869389251341.342128650177.133212239923.974081643335.623072483
274.3210079655-3.27202980040.06328745041754.001322801-3.027213789417.28863417157-0.323144160486-1.097306644140.7781575869731.493258445780.818595728573-1.395913783220.3860361042530.776324562727-1.028107043241.238166903860.141717034226-0.2835769825551.04910245007-0.2509824245950.92638190554213.758742311933.979309109127.3660338351
286.16387033376-2.60052760387-0.4617308744627.13573358535-1.047819787075.70719397411-0.80447231351-1.80261152963-0.8569031230631.458520289081.016356860380.3984190104170.359341074441-0.523426256684-0.2588354783851.11175890150.303111940105-0.1627017530270.9263974253780.1108525444221.032367123499.4225474329.61193423330.5629519634
296.3889763621-1.06280146539-0.5638993425563.29963426545-4.259583384056.26600081543-0.0387517898907-1.776843979370.2673265277310.9653580081440.776937093321.174573671440.1052770564940.829759132902-0.4990806329281.69224825260.3746791942280.0611089724811.21933741716-0.1653332022061.078052667828.338938522936.733419393536.4036779649
303.785816143410.519787674731-0.1931685157561.031889089581.854353308824.24635850065-0.269491460150.692366913269-1.8992347184-0.381492183913-0.5480241391731.18628481289-1.29358486756-1.06453160138-0.8308385691792.32343407630.608902361051-0.9691543118091.25715533357-0.7163622530631.018797672416.871456952418.5804199868-2.86352687359
313.603817672412.58591067855-1.502183227672.73864380528-1.039849140520.671031379983-0.2851960086110.206484357119-0.452606303671-0.05206310678120.417396821437-0.5623354734261.861637331511.01055435117-0.2414651638171.582193915630.664009099906-0.2631356177061.140388783-0.324943352180.773007722225.699798460324.7132655132-2.00022506057
324.50240939527-1.3058621284-1.158312545023.53668072553-1.477181085266.033872142310.2909564926060.31111166871-1.12376240690.38463786792-0.2161899104620.2686280080330.0776214018574-0.299104412924-0.1391798069971.628842934960.424211130596-0.5540383790210.861418739298-0.3402210346981.1147533512116.718883698821.07757653148.25425541719
334.47653989707-1.715694486180.6889536483493.22262574738-0.5108459928763.923185447780.118374638736-1.00221044221-1.318327101291.101425176460.5679104894931.51228836691-0.10181681122-0.848570671814-0.5865155826761.399909742840.07554209408020.2365599952861.125821597680.4791347796821.509805692810.13431244019821.111066995229.0926884279
343.56664356373-1.61023779112-0.07319593380322.87561697634-0.9018247148788.21809436854-0.0802077299357-0.654637481694-0.02396227927290.9050112702040.4826917495810.752920501221-0.328908989151-0.573844707277-0.6801043497291.433490044470.027681228858-0.0958624174270.9586095117990.1446575422331.410671348553.1520241362418.966428896422.9958392763
356.09013317906-2.777318699252.774518883765.38031831725-1.773117944821.472197559731.386739056430.6494368875380.0285163878092-1.86753937081-1.1523549185-1.966962303220.549035677816-1.043043119270.511467132651.746672020790.2920907302020.3307782145811.860471794730.2474748001941.83347921294-12.680771726523.542584768637.0708910463
364.80431020842-0.03822108303550.464118718550.3818920278981.132765760352.9777600440.451766293822-0.224483490858-0.9313510501381.18268077289-0.07854466456630.05899545698161.1597304547-1.71715960235-0.3982177196521.98362318289-0.3145981988440.4275926354591.251486348440.5599794611571.93982406433-1.0333847921711.826631897533.5961559417
375.99565870283-2.5383249831-2.906730648792.71989902295-0.6291900547075.653767779251.34396161278-0.721436357705-0.71095201422-0.253587735617-1.043545001360.933630732241.397403705130.571595964966-0.04245170440011.862921543690.171696911999-0.2448300203171.62318158461-0.1164777458150.88886945247940.594088100939.9962686803-45.4430653588
387.6949029533-1.8066584152-2.392114939627.9377453102-3.671005763543.33682252045-0.0892654391425-0.4530337602880.163662999855-0.9481240339470.5173290642510.6659422335920.593620082147-1.81345469228-0.8522658637431.12198861012-0.1307929679990.215414007371.64687584805-0.08617868219510.8366266957631.599598271243.612817687-30.5687128762
391.15421982910.563786327976-2.110814920441.577570068330.1299944037044.721588183570.1824097608180.208781800558-0.541794121663-0.9374052945490.112852487352-0.8619994367740.006217057931840.38140796994-0.3480779920910.9320307569280.3812504351310.2009598123851.350665601730.02504852380680.85162856576933.946855571243.166073457-13.4465304582
406.45302270387-4.1205474314-0.7029783346715.320367076150.09507959559869.83597610682-0.648288990515-0.179620137929-1.09684794531-0.6876302701710.9132613532730.5257467990110.787567770323-0.795990696614-0.1302072004551.40411344049-0.1930870721160.3489762925051.12617055469-0.07660594958280.97197347734837.074599824139.488385919-30.4099322019
412.002528158013.312530972436.53504873653.63222386613.320036541184.778043866540.4202090010220.559192538511-0.760504758178-2.56957947865-1.167597492911.910963302311.6497103296-1.44893925571.193570357282.15516941549-0.0821396129539-0.03597915231251.833325196140.03589902358211.2466256189332.982970502645.8429857981-51.2364277843
429.230421192385.263141433473.989835120853.005414590982.712702086029.868774431920.4528016720752.14761014590.819217317619-0.4890217409160.815623545786-0.301793756875-0.1847022637360.839120674902-1.270068890691.943455635290.1158637361730.2813995400111.835226408290.095621315731.3851793920952.650982919545.9442123537-60.5727034691
437.60806457478-1.30442591288-3.454383013893.72414068241-0.2879197738234.361745164811.16964352640.08668301371050.407858850771-0.758517393436-0.2660309718620.0119605255958-1.21359414485-0.194802658048-0.910325787881.79566157718-0.1029521202310.004796659027872.00117471182-0.1474533473360.89286247943443.510404426944.116023719-46.3868876451
446.301065242131.699920947791.934211995548.042363636160.1864615948370.5799106049160.198537002569-0.9802691057110.9532807460141.952017519950.8636530407860.239368158931-1.643753633090.779006419409-1.249185717742.31392333465-0.05489765246870.2343631598021.79250306884-0.08794232993830.8737002170963.082957269525.2013512656141.249015323
450.4984070897461.17438608913-2.571728525136.08797049207-5.452081574459.119089662170.3657088022580.0230654604864-0.1215128147291.906036318450.07421322813920.0643597704031-2.33639512162-0.526232008395-0.2755281962751.41920341056-0.212108033533-0.06619148533521.35976554966-0.01203501644230.66973442689358.13728354225.7115580286117.809529144
464.678925782140.8057682320370.3831258899174.798823264030.7258932611440.1926176548160.659620793512-0.740960247171-0.8275030211072.516483418970.378872855431-0.735529824735-1.856339505511.64491916619-0.5032460567381.16557275776-0.295586407493-0.1073723456311.18625908916-0.04297690842250.58408538197358.955601412123.4981195148114.380464918
472.9657078846-3.137259719792.692940075268.27420585293-7.015659067696.061426940841.3876711635-0.9805382134371.626195327541.649079151671.487611946291.9701762042-2.85073008526-0.168017288094-2.012357013192.90620528465-0.2935089131830.2499898728971.62277055559-0.1952674969450.87696358092255.417730100130.6843084014135.706640725
480.702870460361-0.790743324896-2.187179662.676501717072.287400086968.220659335230.0529704838263-0.5494570536350.630287215389-0.498833657823-0.3771373458641.59961604182-1.39909044215-1.302193742060.04021507713072.241332866640.112949962107-0.1443234084921.812333819450.228830161431.0738960639254.667712240620.4726595897147.149054776
498.766447285360.8047486405525.651159701390.6240036534741.042631428985.63499953607-1.520032607380.974296181180.2319861228811.200709676480.830699032801-0.3346054291150.0668696913490.6861927258820.7388826357672.51432070109-0.0263289491812-0.3167991718082.067462196470.2282359284591.2791874261175.17593417518.9279456953156.483370381
503.4791396690.9474423649522.816499325925.338277901152.549992393386.647765248360.3305368464640.0532297785561-0.8470732184960.7086673225040.625291889692-0.5045037557830.9115702937850.38563952497-0.9302817659681.855806858490.09902399165820.01062097227941.568798945240.08787258730010.96125232894366.170645533921.5015738237142.392925144
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 39 )
3X-RAY DIFFRACTION3chain 'l' and (resid 40 through 102 )
4X-RAY DIFFRACTION4chain 'l' and (resid 103 through 119 )
5X-RAY DIFFRACTION5chain 'l' and (resid 120 through 133 )
6X-RAY DIFFRACTION6chain 'l' and (resid 134 through 151 )
7X-RAY DIFFRACTION7chain 'l' and (resid 152 through 164 )
8X-RAY DIFFRACTION8chain 'l' and (resid 165 through 180 )
9X-RAY DIFFRACTION9chain 'l' and (resid 181 through 215 )
10X-RAY DIFFRACTION10chain 'h' and (resid 4 through 42 )
11X-RAY DIFFRACTION11chain 'h' and (resid 43 through 63 )
12X-RAY DIFFRACTION12chain 'h' and (resid 64 through 86 )
13X-RAY DIFFRACTION13chain 'h' and (resid 87 through 102 )
14X-RAY DIFFRACTION14chain 'h' and (resid 103 through 115 )
15X-RAY DIFFRACTION15chain 'h' and (resid 116 through 136 )
16X-RAY DIFFRACTION16chain 'h' and (resid 137 through 165 )
17X-RAY DIFFRACTION17chain 'h' and (resid 166 through 212 )
18X-RAY DIFFRACTION18chain 'h' and (resid 213 through 228 )
19X-RAY DIFFRACTION19chain 'H' and (resid 4 through 20 )
20X-RAY DIFFRACTION20chain 'H' and (resid 21 through 36 )
21X-RAY DIFFRACTION21chain 'H' and (resid 37 through 63 )
22X-RAY DIFFRACTION22chain 'H' and (resid 64 through 86 )
23X-RAY DIFFRACTION23chain 'H' and (resid 87 through 102 )
24X-RAY DIFFRACTION24chain 'H' and (resid 103 through 115 )
25X-RAY DIFFRACTION25chain 'H' and (resid 116 through 136 )
26X-RAY DIFFRACTION26chain 'H' and (resid 137 through 157 )
27X-RAY DIFFRACTION27chain 'H' and (resid 158 through 174 )
28X-RAY DIFFRACTION28chain 'H' and (resid 175 through 212 )
29X-RAY DIFFRACTION29chain 'H' and (resid 213 through 228 )
30X-RAY DIFFRACTION30chain 'L' and (resid 1 through 26 )
31X-RAY DIFFRACTION31chain 'L' and (resid 27 through 76 )
32X-RAY DIFFRACTION32chain 'L' and (resid 77 through 119 )
33X-RAY DIFFRACTION33chain 'L' and (resid 120 through 151 )
34X-RAY DIFFRACTION34chain 'L' and (resid 152 through 180 )
35X-RAY DIFFRACTION35chain 'L' and (resid 181 through 192 )
36X-RAY DIFFRACTION36chain 'L' and (resid 193 through 215 )
37X-RAY DIFFRACTION37chain 'R' and (resid 1 through 5 )
38X-RAY DIFFRACTION38chain 'R' and (resid 6 through 10 )
39X-RAY DIFFRACTION39chain 'R' and (resid 11 through 20 )
40X-RAY DIFFRACTION40chain 'R' and (resid 21 through 30 )
41X-RAY DIFFRACTION41chain 'R' and (resid 31 through 35 )
42X-RAY DIFFRACTION42chain 'R' and (resid 36 through 39 )
43X-RAY DIFFRACTION43chain 'A' and (resid 1 through 12 )
44X-RAY DIFFRACTION44chain 'r' and (resid 1 through 5 )
45X-RAY DIFFRACTION45chain 'r' and (resid 6 through 15 )
46X-RAY DIFFRACTION46chain 'r' and (resid 16 through 25 )
47X-RAY DIFFRACTION47chain 'r' and (resid 26 through 30 )
48X-RAY DIFFRACTION48chain 'r' and (resid 31 through 35 )
49X-RAY DIFFRACTION49chain 'r' and (resid 36 through 39 )
50X-RAY DIFFRACTION50chain 'a' and (resid 1 through 12 )

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