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- PDB-6g8h: Flavonoid-responsive Regulator FrrA in complex with (R,S)-Naringenin -

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Basic information

Entry
Database: PDB / ID: 6g8h
TitleFlavonoid-responsive Regulator FrrA in complex with (R,S)-Naringenin
ComponentsTranscriptional regulatory protein
KeywordsTRANSCRIPTION / Flavonoids / repressor / TetR-family
Function / homology
Function and homology information


transcription cis-regulatory region binding / DNA-binding transcription factor activity / regulation of DNA-templated transcription
Similarity search - Function
Transcriptional regulator TetR, C-terminal, Proteobacteria type / AefR-like transcriptional repressor, C-terminal domain / DNA-binding HTH domain, TetR-type, conserved site / TetR-type HTH domain signature. / : / Tetracyclin repressor-like, C-terminal domain superfamily / Bacterial regulatory proteins, tetR family / DNA-binding HTH domain, TetR-type / TetR-type HTH domain profile. / Homeobox-like domain superfamily
Similarity search - Domain/homology
R-naringenin / NARINGENIN / Transcriptional regulatory protein
Similarity search - Component
Biological speciesBradyrhizobium diazoefficiens (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.6 Å
AuthorsWerner, N. / Hoppen, J. / Palm, G. / Werten, S. / Goettfert, M. / Hinrichs, W.
Citation
Journal: Febs J. / Year: 2021
Title: The induction mechanism of the flavonoid-responsive regulator FrrA.
Authors: Werner, N. / Werten, S. / Hoppen, J. / Palm, G.J. / Gottfert, M. / Hinrichs, W.
#1: Journal: Journal of Bacteriology / Year: 2012
Title: Characterization of the Flavonoid-Responsive Regulator FrrA and Its Binding Sites
Authors: Wenzel, M. / Lang, K. / Gottfert, M.
History
DepositionApr 8, 2018Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 17, 2019Provider: repository / Type: Initial release
Revision 2.0Apr 28, 2021Group: Advisory / Atomic model ...Advisory / Atomic model / Author supporting evidence / Data collection / Database references / Derived calculations / Experimental preparation / Non-polymer description / Other / Polymer sequence / Refinement description / Source and taxonomy / Structure summary
Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / atom_sites / atom_type / chem_comp / diffrn / entity / entity_poly / entity_poly_seq / entity_src_gen / exptl_crystal_grow / pdbx_database_related / pdbx_database_status / pdbx_entity_instance_feature / pdbx_entity_nonpoly / pdbx_entry_details / pdbx_nonpoly_scheme / pdbx_poly_seq_scheme / pdbx_refine_tls / pdbx_refine_tls_group / pdbx_struct_assembly_auth_evidence / pdbx_struct_assembly_prop / pdbx_struct_mod_residue / pdbx_unobs_or_zero_occ_atoms / pdbx_unobs_or_zero_occ_residues / pdbx_validate_close_contact / pdbx_validate_peptide_omega / pdbx_validate_rmsd_angle / pdbx_validate_symm_contact / pdbx_validate_torsion / refine / refine_hist / refine_ls_restr / refine_ls_restr_ncs / refine_ls_shell / reflns_shell / software / struct / struct_asym / struct_conf / struct_conn / struct_ncs_dom / struct_ncs_dom_lim / struct_ncs_ens / struct_ref / struct_ref_seq / struct_ref_seq_dif / 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.label_seq_id / _atom_site.pdbx_formal_charge / _atom_site.pdbx_tls_group_id / _atom_site.type_symbol / _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] / _atom_site_anisotrop.id / _atom_site_anisotrop.pdbx_auth_asym_id / _atom_site_anisotrop.pdbx_auth_comp_id / _atom_site_anisotrop.pdbx_auth_seq_id / _atom_site_anisotrop.pdbx_label_asym_id / _atom_site_anisotrop.pdbx_label_comp_id / _atom_site_anisotrop.pdbx_label_seq_id / _atom_sites.fract_transf_matrix[2][1] / _atom_sites.fract_transf_matrix[3][2] / _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 / _diffrn.pdbx_serial_crystal_experiment / _entity_poly.pdbx_seq_one_letter_code / _entity_poly.pdbx_seq_one_letter_code_can / _entity_poly.pdbx_strand_id / _entity_src_gen.gene_src_strain / _entity_src_gen.pdbx_end_seq_num / _entity_src_gen.pdbx_gene_src_gene / _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id / _entity_src_gen.pdbx_gene_src_scientific_name / _entity_src_gen.pdbx_host_org_vector / _entity_src_gen.pdbx_host_org_vector_type / _exptl_crystal_grow.pdbx_details / _pdbx_database_status.pdb_format_compatible / _pdbx_nonpoly_scheme.auth_mon_id / _pdbx_nonpoly_scheme.auth_seq_num / _pdbx_nonpoly_scheme.entity_id / _pdbx_nonpoly_scheme.mon_id / _pdbx_nonpoly_scheme.pdb_mon_id / _pdbx_nonpoly_scheme.pdb_seq_num / _pdbx_nonpoly_scheme.pdb_strand_id / _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_refine_tls_group.beg_auth_asym_id / _pdbx_refine_tls_group.end_auth_asym_id / _pdbx_refine_tls_group.end_auth_seq_id / _pdbx_refine_tls_group.selection / _pdbx_struct_assembly_prop.value / _pdbx_struct_mod_residue.auth_asym_id / _pdbx_struct_mod_residue.label_seq_id / _pdbx_unobs_or_zero_occ_atoms.auth_asym_id / _pdbx_unobs_or_zero_occ_atoms.label_seq_id / _refine.B_iso_mean / _refine.aniso_B[1][1] / _refine.aniso_B[1][2] / _refine.aniso_B[2][2] / _refine.aniso_B[3][3] / _refine.correlation_coeff_Fo_to_Fc / _refine.correlation_coeff_Fo_to_Fc_free / _refine.details / _refine.ls_R_factor_R_free / _refine.ls_R_factor_R_work / _refine.ls_R_factor_all / _refine.ls_R_factor_obs / _refine.ls_d_res_high / _refine.ls_d_res_low / _refine.ls_number_reflns_R_free / _refine.ls_number_reflns_R_work / _refine.ls_number_reflns_obs / _refine.ls_percent_reflns_R_free / _refine.ls_percent_reflns_obs / _refine.overall_SU_B / _refine.overall_SU_ML / _refine.pdbx_R_Free_selection_details / _refine.pdbx_ls_cross_valid_method / _refine.pdbx_overall_ESU_R / _refine.pdbx_overall_ESU_R_Free / _refine.solvent_model_details / _refine_hist.cycle_id / _refine_hist.d_res_high / _refine_hist.d_res_low / _refine_ls_restr.dev_ideal / _refine_ls_restr.dev_ideal_target / _refine_ls_restr.number / _refine_ls_restr.type / _refine_ls_restr_ncs.dom_id / _refine_ls_restr_ncs.pdbx_auth_asym_id / _refine_ls_restr_ncs.pdbx_number / _refine_ls_restr_ncs.pdbx_type / _refine_ls_restr_ncs.rms_dev_position / _refine_ls_restr_ncs.weight_position / _reflns_shell.pdbx_CC_half / _software.version / _struct.title / _struct_asym.entity_id / _struct_conf.beg_auth_asym_id / _struct_conf.beg_label_seq_id / _struct_conf.end_auth_asym_id / _struct_conf.end_auth_comp_id / _struct_conf.end_auth_seq_id / _struct_conf.end_label_comp_id / _struct_conf.end_label_seq_id / _struct_conf.pdbx_PDB_helix_length / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_label_seq_id / _struct_ncs_dom.details / _struct_ncs_dom.id / _struct_ncs_dom_lim.beg_auth_asym_id / _struct_ncs_dom_lim.dom_id / _struct_ncs_dom_lim.end_auth_asym_id / _struct_ncs_dom_lim.pdbx_component_id / _struct_ncs_dom_lim.pdbx_refine_code / _struct_ncs_ens.details / _struct_ref.db_code / _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_auth_seq_align_end / _struct_ref_seq.pdbx_db_accession / _struct_ref_seq.pdbx_strand_id / _struct_ref_seq.seq_align_beg / _struct_ref_seq.seq_align_end
Revision 2.1May 5, 2021Group: Database references / Category: citation / Item: _citation.title
Revision 2.2Aug 18, 2021Group: Database references / Category: citation / citation_author / database_2
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _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 2.3Jan 17, 2024Group: Data collection / Derived calculations / Refinement description
Category: atom_type / chem_comp_atom ...atom_type / chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z ..._atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z / _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
Revision 2.4Oct 16, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
CCC: Transcriptional regulatory protein
DDD: Transcriptional regulatory protein
AAA: Transcriptional regulatory protein
BBB: Transcriptional regulatory protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)89,61113
Polymers87,6154
Non-polymers1,9969
Water00
1
CCC: Transcriptional regulatory protein
DDD: Transcriptional regulatory protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,7026
Polymers43,8082
Non-polymers8944
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3970 Å2
ΔGint-10 kcal/mol
Surface area18960 Å2
MethodPISA
2
AAA: Transcriptional regulatory protein
BBB: Transcriptional regulatory protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,9097
Polymers43,8082
Non-polymers1,1015
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4770 Å2
ΔGint-6 kcal/mol
Surface area18520 Å2
MethodPISA
Unit cell
Length a, b, c (Å)118.709, 118.709, 78.354
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number78
Space group name H-MP43
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11CCC
21DDD
32CCC
42AAA
53CCC
63BBB
74DDD
84AAA
95DDD
105BBB
116AAA
126BBB

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111GLYGLYPROPROCCCA20 - 2122 - 194
211GLYGLYPROPRODDDB20 - 2122 - 194
322ARGARGPROPROCCCA21 - 2123 - 194
422ARGARGPROPROAAAC21 - 2123 - 194
533ARGARGPROPROCCCA21 - 2123 - 194
633ARGARGPROPROBBBD21 - 2123 - 194
744ARGARGPROPRODDDB21 - 2123 - 194
844ARGARGPROPROAAAC21 - 2123 - 194
955ARGARGPROPRODDDB21 - 2123 - 194
1055ARGARGPROPROBBBD21 - 2123 - 194
1166ARGARGARGARGAAAC21 - 2133 - 195
1266ARGARGARGARGBBBD21 - 2133 - 195

NCS ensembles :
IDDetails
1Local NCS retraints between domains: 1 2
2Local NCS retraints between domains: 3 4
3Local NCS retraints between domains: 5 6
4Local NCS retraints between domains: 7 8
5Local NCS retraints between domains: 9 10
6Local NCS retraints between domains: 11 12

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Components

#1: Protein
Transcriptional regulatory protein


Mass: 21903.803 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Details: The sequence represents the crystallized polypeptide
Source: (gene. exp.) Bradyrhizobium diazoefficiens (strain JCM 10833 / BCRC 13528 / IAM 13628 / NBRC 14792 / USDA 110) (bacteria)
Strain: JCM 10833 / BCRC 13528 / IAM 13628 / NBRC 14792 / USDA 110
Gene: blr4322 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Gold pLysS AG / References: UniProt: Q89M71
#2: Chemical
ChemComp-NHE / 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID / N-CYCLOHEXYLTAURINE / CHES


Mass: 207.290 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C8H17NO3S / Comment: pH buffer*YM
#3: Chemical ChemComp-CWE / R-naringenin


Mass: 272.253 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C15H12O5 / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical ChemComp-NAR / NARINGENIN


Mass: 272.253 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C15H12O5
Has ligand of interestY
Has protein modificationY

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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: 2.88 Å3/Da / Density % sol: 57.24 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop
Details: 6mg/ml FrrA in 20 mM Na2HPO4, 50 mM imidazole, pH 7.5, 50 mM NaCl with equimolar naringenin in 70% Ethanol. Precipitant 16,5 % PEG 8000; 0.1 M CHES, pH 9.5.
PH range: 7.5 - 9.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P13 (MX1) / Wavelength: 0.9763 Å
DetectorType: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Oct 27, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9763 Å / Relative weight: 1
ReflectionResolution: 2.312→118.71 Å / Num. obs: 67523 / % possible obs: 95.2 % / Redundancy: 3.35 % / Biso Wilson estimate: 81.2 Å2 / CC1/2: 0.998 / Rrim(I) all: 0.094 / Net I/σ(I): 9.74
Reflection shellResolution: 2.312→2.54 Å / Redundancy: 2.76 % / Mean I/σ(I) obs: 0.54 / Num. unique obs: 8294 / CC1/2: 0.2 / Rrim(I) all: 1.76 / % possible all: 72.2

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Processing

Software
NameVersionClassification
REFMAC5.8.0267refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6G87

6g87


Resolution: 2.6→118.709 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.953 / SU B: 27.121 / SU ML: 0.242 / Cross valid method: FREE R-VALUE / ESU R: 0.444 / ESU R Free: 0.254
Details: Hydrogens have been added in their riding positions; TLS refinement
RfactorNum. reflection% reflection
Rfree0.2189 1624 4.816 %
Rwork0.1825 32100 -
all0.184 --
obs-33724 99.947 %
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT
Displacement parametersBiso mean: 75.586 Å2
Baniso -1Baniso -2Baniso -3
1--1.391 Å20 Å20 Å2
2---1.391 Å20 Å2
3---2.783 Å2
Refinement stepCycle: LAST / Resolution: 2.6→118.709 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6068 0 131 0 6199
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0110.0136319
X-RAY DIFFRACTIONr_bond_other_d0.0010.0176175
X-RAY DIFFRACTIONr_angle_refined_deg1.7931.6438541
X-RAY DIFFRACTIONr_angle_other_deg1.3211.57114178
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.4565771
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.5421.071336
X-RAY DIFFRACTIONr_dihedral_angle_3_deg18.979151026
X-RAY DIFFRACTIONr_dihedral_angle_4_deg21.3051554
X-RAY DIFFRACTIONr_chiral_restr0.0890.2807
X-RAY DIFFRACTIONr_chiral_restr_other0.040.27
X-RAY DIFFRACTIONr_gen_planes_refined0.0080.027007
X-RAY DIFFRACTIONr_gen_planes_other0.0010.021485
X-RAY DIFFRACTIONr_nbd_refined0.2120.21261
X-RAY DIFFRACTIONr_symmetry_nbd_other0.180.25168
X-RAY DIFFRACTIONr_nbtor_refined0.1720.23056
X-RAY DIFFRACTIONr_symmetry_nbtor_other0.090.23234
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.20.245
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_other0.0880.21
X-RAY DIFFRACTIONr_symmetry_nbd_refined0.2050.216
X-RAY DIFFRACTIONr_nbd_other0.2260.252
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_refined0.3820.23
X-RAY DIFFRACTIONr_xyhbond_nbd_other0.0050.21
X-RAY DIFFRACTIONr_mcbond_it4.4136.1073096
X-RAY DIFFRACTIONr_mcbond_other4.4086.1073095
X-RAY DIFFRACTIONr_mcangle_it6.4569.1623863
X-RAY DIFFRACTIONr_mcangle_other6.4559.1633864
X-RAY DIFFRACTIONr_scbond_it5.9377.0173223
X-RAY DIFFRACTIONr_scbond_other5.9367.023224
X-RAY DIFFRACTIONr_scangle_it9.26810.2284678
X-RAY DIFFRACTIONr_scangle_other9.26710.234679
X-RAY DIFFRACTIONr_lrange_it10.84371.9516686
X-RAY DIFFRACTIONr_lrange_other10.84371.9686687
X-RAY DIFFRACTIONr_ncsr_local_group_10.1150.055636
X-RAY DIFFRACTIONr_ncsr_local_group_20.0870.055840
X-RAY DIFFRACTIONr_ncsr_local_group_30.1170.055605
X-RAY DIFFRACTIONr_ncsr_local_group_40.1220.055613
X-RAY DIFFRACTIONr_ncsr_local_group_50.0860.055820
X-RAY DIFFRACTIONr_ncsr_local_group_60.1240.055588
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)Weight position
11CCCX-RAY DIFFRACTIONLocal ncs0.115320.05006
12DDDX-RAY DIFFRACTIONLocal ncs0.115320.05006
23CCCX-RAY DIFFRACTIONLocal ncs0.086850.05007
24AAAX-RAY DIFFRACTIONLocal ncs0.086850.05007
35CCCX-RAY DIFFRACTIONLocal ncs0.117450.05007
36BBBX-RAY DIFFRACTIONLocal ncs0.117450.05007
47DDDX-RAY DIFFRACTIONLocal ncs0.121960.05007
48AAAX-RAY DIFFRACTIONLocal ncs0.121960.05007
59DDDX-RAY DIFFRACTIONLocal ncs0.085840.05007
510BBBX-RAY DIFFRACTIONLocal ncs0.085840.05007
611AAAX-RAY DIFFRACTIONLocal ncs0.123770.05007
612BBBX-RAY DIFFRACTIONLocal ncs0.123770.05007
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRfactor allNum. reflection allFsc freeFsc work% reflection obs (%)WRfactor Rwork
2.6-2.6670.3681140.38523670.38424810.6450.6491000.384
2.667-2.7410.3461110.36723290.36624400.6810.7281000.366
2.741-2.820.369960.33222240.33323200.7560.7831000.325
2.82-2.9070.303970.29422250.29423220.8430.8491000.279
2.907-3.0020.2951060.24120690.24421750.8810.91000.219
3.002-3.1070.2981030.22220560.22621590.8820.9151000.198
3.107-3.2240.287990.21819640.22120630.8950.9171000.198
3.224-3.3560.2971010.20918820.21319830.870.9241000.187
3.356-3.5050.258990.19718210.219210.9160.93999.94790.182
3.505-3.6760.219870.1917220.19118090.9350.951000.175
3.676-3.8750.225780.17216650.17517430.9360.9551000.159
3.875-4.1090.189880.15815820.1616700.9530.9591000.15
4.109-4.3930.192750.1514700.15315480.9530.96299.80620.147
4.393-4.7440.163770.14613720.14714520.9610.96799.79340.147
4.744-5.1960.206700.14312550.14713250.9560.9671000.144
5.196-5.8080.157640.15611420.15612060.9590.9621000.161
5.808-6.7040.229570.17310240.17610820.9320.94799.90760.178
6.704-8.2040.259540.168470.1659020.9230.95899.88910.175
8.204-11.5750.127290.1126910.1137210.9780.98299.86130.133
11.575-118.7090.164170.2193860.2174110.9710.94998.05350.255
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)
10.48070.50450.28160.54440.3090.17710.0772-0.13630.0280.1193-0.0890.02470.0773-0.02970.01180.18180.06150.01420.2763-0.0420.0099-11.86624.56225.8827
21.306-0.88720.15280.7676-0.00170.13060.0148-0.08580.0785-0.0837-0.0542-0.0196-0.0311-0.00560.03940.2334-0.0170.01960.2189-0.02280.01919.873636.039523.0803
31.16160.3093-0.46720.1374-0.16690.23560.0466-0.001-0.07290.0447-0.0832-0.032-0.08170.02330.03660.19010.02680.01250.24130.01560.012652.758132.7212.0966
40.1247-0.3597-0.10271.06550.29530.42120.04550.0371-0.0569-0.1964-0.11480.1668-0.1827-0.02990.06940.20580.0136-0.03570.253-0.0630.036728.536937.15530.1132
Refinement TLS group
IDRefine-IDRefine TLS-IDSelectionAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1ALLCCC20 - 213
2X-RAY DIFFRACTION2ALLDDD19 - 213
3X-RAY DIFFRACTION3ALLAAA21 - 213
4X-RAY DIFFRACTION4ALLBBB21 - 213

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