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- PDB-5d3g: Structure of HIV-1 Reverse Transcriptase Bound to a Novel 38-mer ... -

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Basic information

Entry
Database: PDB / ID: 5d3g
TitleStructure of HIV-1 Reverse Transcriptase Bound to a Novel 38-mer Hairpin Template-Primer DNA Aptamer
Components
  • (HIV-1 REVERSE TRANSCRIPTASE ...) x 2
  • DNA aptamer (38-MER)
KeywordsTRANSFERASE / reverse transcriptase / HIV / DNA aptamer / 2-O-methylcytidine / p66 / p51
Function / homology
Function and homology information


HIV-1 retropepsin / symbiont-mediated activation of host apoptosis / retroviral ribonuclease H / exoribonuclease H / exoribonuclease H activity / DNA integration / viral genome integration into host DNA / RNA-directed DNA polymerase / establishment of integrated proviral latency / RNA stem-loop binding ...HIV-1 retropepsin / symbiont-mediated activation of host apoptosis / retroviral ribonuclease H / exoribonuclease H / exoribonuclease H activity / DNA integration / viral genome integration into host DNA / RNA-directed DNA polymerase / establishment of integrated proviral latency / RNA stem-loop binding / viral penetration into host nucleus / host multivesicular body / RNA-directed DNA polymerase activity / RNA-DNA hybrid ribonuclease activity / Transferases; Transferring phosphorus-containing groups; Nucleotidyltransferases / host cell / viral nucleocapsid / DNA recombination / DNA-directed DNA polymerase / aspartic-type endopeptidase activity / Hydrolases; Acting on ester bonds / DNA-directed DNA polymerase activity / symbiont-mediated suppression of host gene expression / viral translational frameshifting / lipid binding / symbiont entry into host cell / host cell nucleus / host cell plasma membrane / virion membrane / structural molecule activity / proteolysis / DNA binding / zinc ion binding / membrane
Similarity search - Function
HIV Type 1 Reverse Transcriptase, subunit A, domain 1 / HIV Type 1 Reverse Transcriptase; Chain A, domain 1 / Reverse transcriptase/Diguanylate cyclase domain / Ribonuclease H-like superfamily/Ribonuclease H / Reverse transcriptase connection / Reverse transcriptase connection domain / Reverse transcriptase thumb / Reverse transcriptase thumb domain / Integrase Zinc binding domain / Zinc finger integrase-type profile. ...HIV Type 1 Reverse Transcriptase, subunit A, domain 1 / HIV Type 1 Reverse Transcriptase; Chain A, domain 1 / Reverse transcriptase/Diguanylate cyclase domain / Ribonuclease H-like superfamily/Ribonuclease H / Reverse transcriptase connection / Reverse transcriptase connection domain / Reverse transcriptase thumb / Reverse transcriptase thumb domain / Integrase Zinc binding domain / Zinc finger integrase-type profile. / Integrase-like, N-terminal / Integrase DNA binding domain / Integrase, C-terminal domain superfamily, retroviral / Integrase, N-terminal zinc-binding domain / Integrase, C-terminal, retroviral / Integrase DNA binding domain profile. / Immunodeficiency lentiviral matrix, N-terminal / gag gene protein p17 (matrix protein) / RNase H / Integrase core domain / Integrase, catalytic core / Integrase catalytic domain profile. / Retropepsin-like catalytic domain / Matrix protein, lentiviral and alpha-retroviral, N-terminal / Retroviral nucleocapsid Gag protein p24, C-terminal domain / Gag protein p24 C-terminal domain / RNase H type-1 domain profile. / Ribonuclease H domain / Retropepsins / Retroviral aspartyl protease / Aspartyl protease, retroviral-type family profile. / Peptidase A2A, retrovirus, catalytic / Retrovirus capsid, C-terminal / Reverse transcriptase domain / Reverse transcriptase (RNA-dependent DNA polymerase) / Reverse transcriptase (RT) catalytic domain profile. / Retroviral matrix protein / Retrovirus capsid, N-terminal / zinc finger / Zinc knuckle / Zinc finger, CCHC-type superfamily / Zinc finger, CCHC-type / Zinc finger CCHC-type profile. / Nucleotidyltransferase; domain 5 / Aspartic peptidase, active site / Eukaryotic and viral aspartyl proteases active site. / Aspartic peptidase domain superfamily / Ribonuclease H superfamily / Ribonuclease H-like superfamily / Reverse transcriptase/Diguanylate cyclase domain / Alpha-Beta Plaits / Roll / DNA/RNA polymerase superfamily / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
sucrose / DNA / DNA (> 10) / Gag-Pol polyprotein
Similarity search - Component
Biological speciesHuman immunodeficiency virus type 1 group M subtype B
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 Å
AuthorsMiller, M.T. / Tuske, S. / Das, K. / Arnold, E.
Funding support United States, 3items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM103368 United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)AI027690 United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM1033 United States
CitationJournal: Protein Sci. / Year: 2016
Title: Structure of HIV-1 reverse transcriptase bound to a novel 38-mer hairpin template-primer DNA aptamer.
Authors: Miller, M.T. / Tuske, S. / Das, K. / DeStefano, J.J. / Arnold, E.
History
DepositionAug 6, 2015Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 30, 2015Provider: repository / Type: Initial release
Revision 1.1Jan 13, 2016Group: Database references
Revision 1.2Sep 20, 2017Group: Author supporting evidence / Database references / Derived calculations
Category: citation / pdbx_audit_support / pdbx_struct_oper_list
Item: _citation.journal_id_CSD / _pdbx_audit_support.funding_organization ..._citation.journal_id_CSD / _pdbx_audit_support.funding_organization / _pdbx_audit_support.grant_number / _pdbx_struct_oper_list.symmetry_operation
Revision 2.0Jul 31, 2019Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Non-polymer description / Polymer sequence / Refinement description / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / computing / entity_poly / entity_poly_seq / ndb_struct_na_base_pair / ndb_struct_na_base_pair_step / pdbx_nonpoly_scheme / pdbx_poly_seq_scheme / pdbx_refine_tls_group / pdbx_struct_assembly_gen / pdbx_unobs_or_zero_occ_atoms / pdbx_unobs_or_zero_occ_residues / pdbx_validate_rmsd_angle / pdbx_validate_rmsd_bond / refine / refine_hist / struct_conn / 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.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.group_PDB / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_seq_id / _atom_site.type_symbol / _chem_comp.formula / _chem_comp.formula_weight / _chem_comp.id / _chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.type / _computing.structure_refinement / _entity_poly.pdbx_seq_one_letter_code / _entity_poly.pdbx_seq_one_letter_code_can / _entity_poly_seq.mon_id / _ndb_struct_na_base_pair.buckle / _ndb_struct_na_base_pair.propeller / _ndb_struct_na_base_pair_step.inclination / _ndb_struct_na_base_pair_step.tilt / _pdbx_nonpoly_scheme.auth_seq_num / _pdbx_poly_seq_scheme.auth_mon_id / _pdbx_poly_seq_scheme.auth_seq_num / _pdbx_poly_seq_scheme.mon_id / _pdbx_poly_seq_scheme.pdb_mon_id / _pdbx_refine_tls_group.selection_details / _pdbx_struct_assembly_gen.asym_id_list / _refine.ls_R_factor_R_free / _refine.ls_R_factor_R_work / _refine.ls_R_factor_obs / _refine.ls_d_res_low / _refine.ls_percent_reflns_obs / _refine_hist.d_res_low
Revision 2.1Aug 14, 2019Group: Data collection / Derived calculations
Category: pdbx_struct_assembly_gen / pdbx_struct_assembly_prop ...pdbx_struct_assembly_gen / pdbx_struct_assembly_prop / struct_site / struct_site_gen
Item: _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_assembly_prop.value
Revision 2.2Dec 11, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 3.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Non-polymer description / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / entity_name_com / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_molecule_features / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / struct_asym / struct_conn / 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.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.formula / _chem_comp.formula_weight / _chem_comp.id / _chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.pdbx_synonyms / _chem_comp.type / _entity.formula_weight / _entity.pdbx_description / _entity.pdbx_number_of_molecules / _entity.src_method / _entity.type / _pdbx_struct_assembly_gen.asym_id_list / _struct_asym.entity_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 3.1Sep 27, 2023Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _chem_comp.pdbx_synonyms / _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: HIV-1 REVERSE TRANSCRIPTASE P66 subunit
B: HIV-1 REVERSE TRANSCRIPTASE P51 subunit
C: HIV-1 REVERSE TRANSCRIPTASE P66 subunit
D: HIV-1 REVERSE TRANSCRIPTASE P51 subunit
F: DNA aptamer (38-MER)
E: DNA aptamer (38-MER)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)256,99421
Polymers255,1056
Non-polymers1,89015
Water8,053447
1
A: HIV-1 REVERSE TRANSCRIPTASE P66 subunit
B: HIV-1 REVERSE TRANSCRIPTASE P51 subunit
E: DNA aptamer (38-MER)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)128,54311
Polymers127,5523
Non-polymers9918
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area13880 Å2
ΔGint-47 kcal/mol
Surface area46880 Å2
MethodPISA
2
C: HIV-1 REVERSE TRANSCRIPTASE P66 subunit
D: HIV-1 REVERSE TRANSCRIPTASE P51 subunit
F: DNA aptamer (38-MER)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)128,45110
Polymers127,5523
Non-polymers8997
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area13580 Å2
ΔGint-50 kcal/mol
Surface area46980 Å2
MethodPISA
Unit cell
Length a, b, c (Å)90.015, 128.907, 132.615
Angle α, β, γ (deg.)90.00, 101.34, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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HIV-1 REVERSE TRANSCRIPTASE ... , 2 types, 4 molecules ACBD

#1: Protein HIV-1 REVERSE TRANSCRIPTASE P66 subunit / Pr160Gag-Pol


Mass: 63875.117 Da / Num. of mol.: 2 / Mutation: C280S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus type 1 group M subtype B (isolate BH10)
Strain: isolate BH10 / Gene: gag-pol / Production host: Escherichia coli (E. coli) / References: UniProt: P03366, RNA-directed DNA polymerase
#2: Protein HIV-1 REVERSE TRANSCRIPTASE P51 subunit / Pr160Gag-Pol


Mass: 51928.629 Da / Num. of mol.: 2 / Mutation: C280S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus type 1 group M subtype B (isolate BH10)
Strain: isolate BH10 / Gene: gag-pol / Production host: Escherichia coli (E. coli) / References: UniProt: P03366, RNA-directed DNA polymerase

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DNA chain / Sugars , 2 types, 4 molecules FE

#3: DNA chain DNA aptamer (38-MER)


Mass: 11748.526 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#4: Polysaccharide beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose / sucrose


Type: oligosaccharide, Oligosaccharide / Class: Nutrient / Mass: 342.297 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Details: oligosaccharide with reducing-end-to-reducing-end glycosidic bond
References: sucrose
DescriptorTypeProgram
DFrufb2-1DGlcpaGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,2,1/[ha122h-2b_2-5][a2122h-1a_1-5]/1-2/a2-b1WURCSPDB2Glycan 1.1.0
[][b-D-Fruf]{[(2+1)][a-D-Glcp]{}}LINUCSPDB-CARE

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Non-polymers , 3 types, 460 molecules

#5: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO4
#6: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C3H8O3
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 447 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 2.98 Å3/Da / Density % sol: 58.71 %
Crystal growTemperature: 278 K / Method: vapor diffusion, hanging drop / pH: 6.8
Details: 7% PEG 8000, 25 mM BisTris-Propane pH 6.8, 75 mM BisTris-Propane pH 7.4, 50 mM Ammonium Sulfate, 5% glycerol, 5% sucrose

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: CHESS / Beamline: F1 / Wavelength: 0.9179 Å
DetectorType: ADSC QUANTUM 270 / Detector: CCD / Date: May 18, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9179 Å / Relative weight: 1
ReflectionResolution: 2.3→30 Å / % possible obs: 99.3 % / Redundancy: 6.6 % / Net I/σ(I): 17.1

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Processing

Software
NameVersionClassification
PHENIX1.9_1692refinement
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4R5P

4r5p


Resolution: 2.3→29.78 Å / SU ML: 0.3 / Cross valid method: FREE R-VALUE / σ(F): 1.38 / Phase error: 24.58 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.225 1958 1.5 %Random selection
Rwork0.191 ---
obs0.191 130573 99.3 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.3→29.78 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15836 1442 122 447 17847
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00418019
X-RAY DIFFRACTIONf_angle_d0.9224769
X-RAY DIFFRACTIONf_dihedral_angle_d16.5526894
X-RAY DIFFRACTIONf_chiral_restr0.0372691
X-RAY DIFFRACTIONf_plane_restr0.0052855
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.3-2.35750.32241390.32079085X-RAY DIFFRACTION99
2.3575-2.42120.33261390.2989119X-RAY DIFFRACTION99
2.4212-2.49240.29261380.28169134X-RAY DIFFRACTION99
2.4924-2.57280.30861390.26169115X-RAY DIFFRACTION99
2.5728-2.66470.2861390.24169121X-RAY DIFFRACTION99
2.6647-2.77130.24361400.22649182X-RAY DIFFRACTION99
2.7713-2.89740.27141390.21889187X-RAY DIFFRACTION99
2.8974-3.050.27521400.21429164X-RAY DIFFRACTION100
3.05-3.24090.23561400.20639206X-RAY DIFFRACTION100
3.2409-3.49070.21671410.19689251X-RAY DIFFRACTION100
3.4907-3.84140.23681400.18219190X-RAY DIFFRACTION100
3.8414-4.39570.21791410.15759289X-RAY DIFFRACTION100
4.3957-5.53230.18311410.15319284X-RAY DIFFRACTION100
5.5323-29.77910.17591420.16179288X-RAY DIFFRACTION99
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)
10.0235-0.0009-0.02920.1034-0.10630.12410.07210.2785-0.025-0.47410.12680.1665-0.1294-0.01610.00031.1725-0.1871-0.17260.73860.19940.6241-3.16720.7839145.2484
20.02420.0248-0.02570.0238-0.03090.03610.09970.20.3251-0.298-0.13390.35930.06390.1153-01.464-0.2755-0.26910.8190.21130.834-2.909920.4079138.6659
30.3851-0.3745-0.12870.39410.14080.10750.27380.09690.4448-0.3271-0.13360.1559-0.43680.26730.17760.7682-0.2755-0.00210.4844-0.02010.44529.663716.3184165.3313
40.3183-0.27740.15590.3601-0.04560.28960.1704-0.06960.3954-0.0906-0.0285-0.0122-0.27990.46430.21680.7711-0.37470.10170.5-0.03830.500315.708220.6165166.0523
50.16670.1151-0.33180.0886-0.24190.66540.2779-0.10590.47010.06480.20980.3802-0.7226-0.23370.7110.89370.13010.2590.36180.04311.0791-14.556724.4585183.0295
60.16650.0755-0.15410.1290.06230.4680.2346-0.21930.20730.0794-0.02540.0658-0.43410.34860.28060.1772-0.3153-0.04380.1828-0.2960.338-1.97045.3976192.7423
70.56180.1763-0.40130.5148-0.15420.5759-0.0525-0.07490.0844-0.09790.1030.2414-0.0184-0.1737-0.00020.18350.0523-0.03870.3951-0.01110.4165-32.3032-10.0106198.4978
80.2259-0.0102-0.14850.4545-0.13510.4142-0.14080.134-0.0016-0.48930.0982-0.30750.04370.5459-0.01920.4944-0.10670.04610.4587-0.10880.35989.4194-8.7347165.5525
90.1076-0.00430.03060.0743-0.03760.0262-0.09070.30.0568-0.33120.1292-0.143-0.04780.3509-0.00350.6362-0.1890.11680.4787-0.13550.3610.2843-3.2557161.1962
100.39830.10450.06410.9129-0.08950.209-0.04040.25230.0047-0.66510.242-0.04440.29780.43370.52320.67220.01720.09670.3992-0.11530.60268.5754-28.43166.0872
110.17740.11910.12520.17450.03290.124-0.2118-0.3063-0.2829-0.1420.1656-0.4903-0.02240.4046-0.00050.48360.13220.14530.5902-0.09670.726815.5572-31.0242171.4953
120.0693-0.0551-0.01950.16620.10470.0824-0.3436-0.0049-0.44690.27010.01570.12940.999-0.08870.00030.5554-0.00170.10150.4189-0.03240.6626-25.5872-33.6724197.3935
130.09490.08990.16270.35740.24280.4682-0.0737-0.09720.0301-0.0591-0.0670.05570.1480.0508-0.00330.2618-0.0176-0.02760.2568-0.08460.3288-5.1651-20.3032182.6327
140.27940.16890.08460.29380.04210.02870.02420.6651-0.1596-0.5923-0.0110.00990.0171-0.0691-0.53221.53680.266-0.31981.0731-0.25040.5582-12.8661-65.9411110.2849
15-0.00050.0024-0.00020.1959-0.06740.0234-0.00850.09080.0039-0.41820.04490.1954-0.08460.1220.06821.53080.2855-0.33791.0521-0.29420.534-11.6852-70.2406105.7518
160.44730.0278-0.19830.0054-0.01310.0940.3190.52510.0891-0.3217-0.15880.0738-0.132-0.10880.06730.98120.2045-0.04020.64510.02020.3343-2.9599-49.4815125.1526
171.1713-0.411-0.2010.15350.07230.04350.47190.81270.5181-0.5971-0.2469-0.1741-0.30750.00760.02471.18370.29490.13780.7430.13860.459-1.1574-42.986121.7604
180.2829-0.1912-0.32340.21040.27870.94510.23420.30260.0985-0.2742-0.14930.4141-0.0884-0.893-0.21350.61130.1204-0.16470.8189-0.03240.6402-28.7849-48.9112142.2029
190.4279-0.3948-0.37680.5040.17440.59610.08940.03190.0935-0.2521-0.0565-0.1029-0.18580.040500.3993-0.00090.00130.2427-0.04770.3331-8.3237-46.6943156.1807
200.36790.1198-0.10830.3698-0.17190.4534-0.0646-0.2662-0.1384-0.05130.08730.05230.1039-0.22350.00010.2071-0.063-0.05050.39190.00290.3753-22.2072-69.736177.629
210.31190.00020.07770.44070.05190.03330.21540.27570.0463-0.597-0.0536-0.23080.23850.5104-0.01380.6980.16850.14970.5207-0.04310.406212.3911-63.8566138.4123
220.53410.36190.10250.24720.06930.01890.11080.20480.1104-0.57150.064-0.1662-0.0750.4495-0.05140.87510.24270.15870.6508-0.00790.363110.504-62.9862131.7376
230.07180.1034-0.00950.19710.04210.13980.08310.2014-0.2072-0.3003-0.1079-0.40870.27030.40160.01050.70050.32790.17680.93670.02240.587324.3206-76.1759148.9653
240.08310.1520.03020.26990.03570.01830.2445-0.1058-0.0204-0.2634-0.2422-0.3088-0.10660.5153-0.00040.54430.16280.20481.10320.02320.687730.523-70.6135153.1819
250.1733-0.05990.21140.2202-0.020.25940.09550.1112-0.1806-0.2161-0.01060.07950.139-0.19470.00010.26-0.0126-0.02120.46340.02030.4119-2.1082-79.2112187.8939
260.5201-0.2724-0.11690.45690.0880.27160.0505-0.09910.0334-0.1908-0.0503-0.01930.20730.28480.00260.39450.09860.00930.441-0.04850.35017.1124-69.2041162.2466
270.0151-0.0024-0.01030.0932-0.13950.2610.12930.2568-0.2837-0.4867-0.25080.60070.34440.08750.01740.92040.0621-0.1960.5973-0.14870.5039-15.5403-66.0527140.2304
280.0046-0.0018-0.00550.00060.00180.0074-0.0924-0.0818-0.14610.0189-0.24540.02010.20450.31660.00020.8522-0.1448-0.13620.72970.02640.8531-15.1784-80.3208162.8975
290.1969-0.1815-0.04910.1677-0.01650.12050.13320.3624-0.247-0.4786-0.45720.28650.1754-0.132-0.00680.8487-0.0098-0.1840.66-0.02630.4836-16.5488-63.1256140.9121
300.00740.02050.02730.04370.07510.1179-0.22670.28220.4694-0.30020.19710.36430.0797-0.318700.6582-0.1462-0.10780.58660.08250.6564-14.1127.3002169.7328
310.0137-0.0018-0.01670.0078-0.00160.0205-0.1584-0.0894-0.2038-0.2396-0.2119-0.06640.21430.0264-0.00080.7129-0.13870.02760.8837-0.0160.8383-29.1704-11.9704179.9359
320.02290.03810.01470.03450.05450.1004-0.1058-0.0840.4063-0.6248-0.03340.159-0.1746-0.2485-0.00050.7108-0.1365-0.06620.60530.16340.7612-13.46139.4089172.2497
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN 'A' AND (RESID 1 THROUGH 85 )
2X-RAY DIFFRACTION2CHAIN 'A' AND (RESID 121 THROUGH 149 )
3X-RAY DIFFRACTION3CHAIN 'A' AND (RESID 86 THROUGH 120 )
4X-RAY DIFFRACTION4CHAIN 'A' AND (RESID 150 THROUGH 242 )
5X-RAY DIFFRACTION5CHAIN 'A' AND (RESID 243 THROUGH 315 )
6X-RAY DIFFRACTION6CHAIN 'A' AND (RESID 316 THROUGH 426 )
7X-RAY DIFFRACTION7CHAIN 'A' AND (RESID 427 THROUGH 553 )
8X-RAY DIFFRACTION8CHAIN 'B' AND (RESID 4 THROUGH 85 )
9X-RAY DIFFRACTION9CHAIN 'B' AND (RESID 121 THROUGH 149 )
10X-RAY DIFFRACTION10CHAIN 'B' AND (RESID 86 THROUGH 120 )
11X-RAY DIFFRACTION11CHAIN 'B' AND (RESID 150 THROUGH 242 )
12X-RAY DIFFRACTION12CHAIN 'B' AND (RESID 243 THROUGH 315 )
13X-RAY DIFFRACTION13CHAIN 'B' AND (RESID 316 THROUGH 428 )
14X-RAY DIFFRACTION14CHAIN 'C' AND (RESID 1 THROUGH 85 )
15X-RAY DIFFRACTION15CHAIN 'C' AND (RESID 121 THROUGH 149 )
16X-RAY DIFFRACTION16CHAIN 'C' AND (RESID 86 THROUGH 120 )
17X-RAY DIFFRACTION17CHAIN 'C' AND (RESID 150 THROUGH 242 )
18X-RAY DIFFRACTION18CHAIN 'C' AND (RESID 243 THROUGH 315 )
19X-RAY DIFFRACTION19CHAIN 'C' AND (RESID 316 THROUGH 426 )
20X-RAY DIFFRACTION20CHAIN 'C' AND (RESID 427 THROUGH 553 )
21X-RAY DIFFRACTION21CHAIN 'D' AND (RESID 6 THROUGH 85 )
22X-RAY DIFFRACTION22CHAIN 'D' AND (RESID 121 THROUGH 149 )
23X-RAY DIFFRACTION23CHAIN 'D' AND (RESID 86 THROUGH 120 )
24X-RAY DIFFRACTION24CHAIN 'D' AND (RESID 150 THROUGH 242 )
25X-RAY DIFFRACTION25CHAIN 'D' AND (RESID 243 THROUGH 315 )
26X-RAY DIFFRACTION26CHAIN 'D' AND (RESID 316 THROUGH 427 )
27X-RAY DIFFRACTION27CHAIN 'F' AND (RESID 0 THROUGH 14 )
28X-RAY DIFFRACTION28CHAIN 'F' AND (RESID 15 THROUGH 19 )
29X-RAY DIFFRACTION29CHAIN 'F' AND (RESID 20 THROUGH 33 )
30X-RAY DIFFRACTION30CHAIN 'E' AND (RESID 0 THROUGH 14 )
31X-RAY DIFFRACTION31CHAIN 'E' AND (RESID 15 THROUGH 19 )
32X-RAY DIFFRACTION32CHAIN 'E' AND (RESID 20 THROUGH 33 )

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