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- PDB-7zus: Crystal structure of ternary complex of Pol theta polymerase domain -

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Basic information

Entry
Database: PDB / ID: 7zus
TitleCrystal structure of ternary complex of Pol theta polymerase domain
Components
  • DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3')
  • DNA (5'-D(P*TP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3')
  • DNA polymerase thetaPOLQ
KeywordsTRANSFERASE / DNA polymerase / protein-DNA complex / DNA repair
Function / homology
Function and homology information


single-stranded DNA endodeoxyribonuclease activity / double-strand break repair via alternative nonhomologous end joining / HDR through MMEJ (alt-NHEJ) / single-stranded DNA helicase activity / negative regulation of double-strand break repair via homologous recombination / replication fork processing / site of DNA damage / 5'-deoxyribose-5-phosphate lyase activity / somatic hypermutation of immunoglobulin genes / error-prone translesion synthesis ...single-stranded DNA endodeoxyribonuclease activity / double-strand break repair via alternative nonhomologous end joining / HDR through MMEJ (alt-NHEJ) / single-stranded DNA helicase activity / negative regulation of double-strand break repair via homologous recombination / replication fork processing / site of DNA damage / 5'-deoxyribose-5-phosphate lyase activity / somatic hypermutation of immunoglobulin genes / error-prone translesion synthesis / DNA helicase activity / base-excision repair / protein homooligomerization / RNA-directed DNA polymerase / RNA-directed DNA polymerase activity / double-strand break repair / site of double-strand break / DNA helicase / damaged DNA binding / DNA-directed DNA polymerase / DNA-directed DNA polymerase activity / DNA repair / DNA damage response / chromatin binding / Golgi apparatus / magnesium ion binding / ATP hydrolysis activity / nucleoplasm / ATP binding / identical protein binding / cytosol
Similarity search - Function
DNA polymerase theta-like, helix-turn-helix domain / : / Helix-turn-helix domain / DNA_pol_Q helicase like region helical domain / DNA polymerase A / DNA polymerase family A / DNA-directed DNA polymerase, family A, conserved site / DNA polymerase family A signature. / DNA-directed DNA polymerase, family A, palm domain / DNA polymerase A domain ...DNA polymerase theta-like, helix-turn-helix domain / : / Helix-turn-helix domain / DNA_pol_Q helicase like region helical domain / DNA polymerase A / DNA polymerase family A / DNA-directed DNA polymerase, family A, conserved site / DNA polymerase family A signature. / DNA-directed DNA polymerase, family A, palm domain / DNA polymerase A domain / DEAD/DEAH box helicase / DEAD/DEAH box helicase domain / Helicase conserved C-terminal domain / helicase superfamily c-terminal domain / Superfamilies 1 and 2 helicase C-terminal domain profile. / Superfamilies 1 and 2 helicase ATP-binding type-1 domain profile. / DEAD-like helicases superfamily / Helicase, C-terminal / Helicase superfamily 1/2, ATP-binding domain / Ribonuclease H superfamily / Ribonuclease H-like superfamily / DNA/RNA polymerase superfamily / P-loop containing nucleoside triphosphate hydrolase
Similarity search - Domain/homology
2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE / DNA / DNA (> 10) / DNA polymerase theta
Similarity search - Component
Biological speciesHomo sapiens (human)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.26 Å
AuthorsKrajewski, W.W. / Turnbull, A.P. / Willis, S. / Charles, M. / Stockley, M. / Heald, R.A.
Funding support1items
OrganizationGrant numberCountry
Other private
CitationJournal: J.Med.Chem. / Year: 2022
Title: Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta.
Authors: Stockley, M.L. / Ferdinand, A. / Benedetti, G. / Blencowe, P. / Boyd, S.M. / Calder, M. / Charles, M.D. / Edwardes, L.V. / Ekwuru, T. / Finch, H. / Galbiati, A. / Geo, L. / Grande, D. / ...Authors: Stockley, M.L. / Ferdinand, A. / Benedetti, G. / Blencowe, P. / Boyd, S.M. / Calder, M. / Charles, M.D. / Edwardes, L.V. / Ekwuru, T. / Finch, H. / Galbiati, A. / Geo, L. / Grande, D. / Grinkevich, V. / Holliday, N.D. / Krajewski, W.W. / MacDonald, E. / Majithiya, J.B. / McCarron, H. / McWhirter, C.L. / Patel, V. / Pedder, C. / Rajendra, E. / Ranzani, M. / Rigoreau, L.J.M. / Robinson, H.M.R. / Schaedler, T. / Sirina, J. / Smith, G.C.M. / Swarbrick, M.E. / Turnbull, A.P. / Willis, S. / Heald, R.A.
History
DepositionMay 13, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Oct 12, 2022Provider: repository / Type: Initial release
Revision 1.1Oct 19, 2022Group: Database references / Category: citation / citation_author
Item: _citation.journal_abbrev / _citation.journal_id_ASTM ..._citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Nov 9, 2022Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3Jan 31, 2024Group: 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
AAA: DNA polymerase theta
BBB: DNA polymerase theta
CCC: DNA polymerase theta
DDD: DNA (5'-D(P*TP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3')
EEE: DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3')
FFF: DNA (5'-D(P*TP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3')
GGG: DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3')
HHH: DNA (5'-D(P*TP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3')
III: DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)273,33915
Polymers271,7929
Non-polymers1,5466
Water4,828268
1
AAA: DNA polymerase theta
DDD: DNA (5'-D(P*TP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3')
EEE: DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3')
hetero molecules


  • defined by author&software
  • 91.1 kDa, 3 polymers
Theoretical massNumber of molelcules
Total (without water)91,1135
Polymers90,5973
Non-polymers5152
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5980 Å2
ΔGint-27 kcal/mol
Surface area29930 Å2
MethodPISA
2
BBB: DNA polymerase theta
FFF: DNA (5'-D(P*TP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3')
GGG: DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3')
hetero molecules


  • defined by author&software
  • 91.1 kDa, 3 polymers
Theoretical massNumber of molelcules
Total (without water)91,1135
Polymers90,5973
Non-polymers5152
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5540 Å2
ΔGint-27 kcal/mol
Surface area30330 Å2
MethodPISA
3
CCC: DNA polymerase theta
HHH: DNA (5'-D(P*TP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3')
III: DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3')
hetero molecules


  • defined by author&software
  • 91.1 kDa, 3 polymers
Theoretical massNumber of molelcules
Total (without water)91,1135
Polymers90,5973
Non-polymers5152
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5600 Å2
ΔGint-25 kcal/mol
Surface area30900 Å2
MethodPISA
Unit cell
Length a, b, c (Å)288.810, 172.910, 58.750
Angle α, β, γ (deg.)90.000, 90.890, 90.000
Int Tables number5
Space group name H-MC121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11AAA
21BBB
32AAA
42CCC
53BBB
63CCC
74DDD
84FFF
95DDD
105HHH
116EEE
126GGG
137EEE
147III
158FFF
168HHH
179GGG
189III

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
111SERSERVALVALAAAA1824 - 25905 - 726
221SERSERVALVALBBBB1824 - 25905 - 726
332SERSERVALVALAAAA1824 - 25905 - 726
442SERSERVALVALCCCC1824 - 25905 - 726
553SERSERVALVALBBBB1824 - 25905 - 726
663SERSERVALVALCCCC1824 - 25905 - 726
774DTDTDCDCDDDD2 - 171 - 16
884DTDTDCDCFFFF2 - 171 - 16
995DTDTDCDCDDDD2 - 171 - 16
10105DTDTDCDCHHHH2 - 171 - 16
11116DGDGDDGDDGEEEE1 - 131 - 13
12126DGDGDDGDDGGGGG1 - 131 - 13
13137DGDGDDGDDGEEEE1 - 131 - 13
14147DGDGDDGDDGIIII1 - 131 - 13
15158DTDTDCDCFFFF2 - 171 - 16
16168DTDTDCDCHHHH2 - 171 - 16
17179DGDGDDGDDGGGGG1 - 131 - 13
18189DGDGDDGDDGIIII1 - 131 - 13

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
7Local NCS retraints between domains: 13 14
8Local NCS retraints between domains: 15 16
9Local NCS retraints between domains: 17 18

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Components

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Protein , 1 types, 3 molecules AAABBBCCC

#1: Protein DNA polymerase theta / POLQ / DNA polymerase eta


Mass: 81771.719 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: POLQ, POLH / Plasmid: pET21a / Production host: Escherichia coli (E. coli) / Strain (production host): ROSETTA2(DE3)PLYSS / References: UniProt: O75417, DNA-directed DNA polymerase

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DNA chain , 2 types, 6 molecules DDDFFFHHHEEEGGGIII

#2: DNA chain DNA (5'-D(P*TP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3')


Mass: 4843.156 Da / Num. of mol.: 3 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: DNA chain DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3')


Mass: 3982.596 Da / Num. of mol.: 3 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 3 types, 274 molecules

#4: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Mg
#5: Chemical ChemComp-DG3 / 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE


Mass: 491.182 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C10H16N5O12P3 / Feature type: SUBJECT OF INVESTIGATION
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 268 / 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: 2.7 Å3/Da / Density % sol: 54.4 %
Crystal growTemperature: 285 K / Method: vapor diffusion, sitting drop / pH: 8.9
Details: 15% (w/v) PEG 3350, 0.1 M Bis-Tris propane pH 8.9, 0.2 M sodium citrate tribasic dihydrate.

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97623 Å
DetectorType: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Apr 25, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97623 Å / Relative weight: 1
ReflectionResolution: 2.26→84.1 Å / Num. obs: 132903 / % possible obs: 98.9 % / Redundancy: 3.4 % / CC1/2: 0.999 / Rrim(I) all: 0.057 / Net I/σ(I): 14.8
Reflection shellResolution: 2.26→2.32 Å / Mean I/σ(I) obs: 1.7 / Num. unique obs: 9766 / CC1/2: 0.551

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Processing

Software
NameVersionClassification
REFMAC5.8.0267refinement
xia2data reduction
xia2data scaling
PHASERphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4X0Q

4x0q


Resolution: 2.26→50.005 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.943 / SU B: 16.39 / SU ML: 0.189 / Cross valid method: FREE R-VALUE / ESU R: 0.248 / ESU R Free: 0.201
Details: Hydrogens have been added in their riding positions
RfactorNum. reflection% reflection
Rfree0.2384 6680 5.027 %
Rwork0.2008 126211 -
all0.203 --
obs-132891 98.91 %
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: 71.064 Å2
Baniso -1Baniso -2Baniso -3
1--0.567 Å2-0 Å2-0.989 Å2
2---1.379 Å2-0 Å2
3---1.976 Å2
Refinement stepCycle: LAST / Resolution: 2.26→50.005 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14717 1764 93 268 16842
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.01317090
X-RAY DIFFRACTIONr_bond_other_d0.0010.01515064
X-RAY DIFFRACTIONr_angle_refined_deg1.6321.65223526
X-RAY DIFFRACTIONr_angle_other_deg1.2711.57334614
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.45351914
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.81422.578706
X-RAY DIFFRACTIONr_dihedral_angle_3_deg16.855152480
X-RAY DIFFRACTIONr_dihedral_angle_4_deg18.4351580
X-RAY DIFFRACTIONr_chiral_restr0.0980.22382
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.0218169
X-RAY DIFFRACTIONr_gen_planes_other0.0010.023725
X-RAY DIFFRACTIONr_nbd_refined0.1980.23196
X-RAY DIFFRACTIONr_symmetry_nbd_other0.1820.213432
X-RAY DIFFRACTIONr_nbtor_refined0.1720.28021
X-RAY DIFFRACTIONr_symmetry_nbtor_other0.0810.27862
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1430.2381
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_other0.170.21
X-RAY DIFFRACTIONr_symmetry_nbd_refined0.1590.223
X-RAY DIFFRACTIONr_nbd_other0.2220.273
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_refined0.2170.24
X-RAY DIFFRACTIONr_mcbond_it2.5084.3117698
X-RAY DIFFRACTIONr_mcbond_other2.5084.317697
X-RAY DIFFRACTIONr_mcangle_it3.8996.4539598
X-RAY DIFFRACTIONr_mcangle_other3.8996.4549599
X-RAY DIFFRACTIONr_scbond_it2.7724.6169391
X-RAY DIFFRACTIONr_scbond_other2.7724.6169388
X-RAY DIFFRACTIONr_scangle_it4.3356.86613927
X-RAY DIFFRACTIONr_scangle_other4.3366.86613925
X-RAY DIFFRACTIONr_lrange_it6.6249.71618901
X-RAY DIFFRACTIONr_lrange_other6.6249.71518902
X-RAY DIFFRACTIONr_ncsr_local_group_10.0810.0519454
X-RAY DIFFRACTIONr_ncsr_local_group_20.0770.0519384
X-RAY DIFFRACTIONr_ncsr_local_group_30.0670.0519655
X-RAY DIFFRACTIONr_ncsr_local_group_40.0740.051249
X-RAY DIFFRACTIONr_ncsr_local_group_50.0620.051249
X-RAY DIFFRACTIONr_ncsr_local_group_60.0780.051121
X-RAY DIFFRACTIONr_ncsr_local_group_70.0790.051116
X-RAY DIFFRACTIONr_ncsr_local_group_80.0630.051269
X-RAY DIFFRACTIONr_ncsr_local_group_90.0210.051129
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)Weight position
11AAAX-RAY DIFFRACTIONLocal ncs0.08080.05008
12BBBX-RAY DIFFRACTIONLocal ncs0.08080.05008
23AAAX-RAY DIFFRACTIONLocal ncs0.077380.05008
24CCCX-RAY DIFFRACTIONLocal ncs0.077380.05008
35BBBX-RAY DIFFRACTIONLocal ncs0.067350.05008
36CCCX-RAY DIFFRACTIONLocal ncs0.067350.05008
47DDDX-RAY DIFFRACTIONLocal ncs0.073690.0501
48FFFX-RAY DIFFRACTIONLocal ncs0.073690.0501
59DDDX-RAY DIFFRACTIONLocal ncs0.062270.0501
510HHHX-RAY DIFFRACTIONLocal ncs0.062270.0501
611EEEX-RAY DIFFRACTIONLocal ncs0.078340.05011
612GGGX-RAY DIFFRACTIONLocal ncs0.078340.05011
713EEEX-RAY DIFFRACTIONLocal ncs0.079360.05011
714IIIX-RAY DIFFRACTIONLocal ncs0.079360.05011
815FFFX-RAY DIFFRACTIONLocal ncs0.063340.0501
816HHHX-RAY DIFFRACTIONLocal ncs0.063340.0501
917GGGX-RAY DIFFRACTIONLocal ncs0.020630.05011
918IIIX-RAY DIFFRACTIONLocal ncs0.020630.05011
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
2.26-2.3190.3324960.32792490.32898430.6950.71799.00440.299
2.319-2.3820.3344830.30690880.30796260.7420.76799.42860.269
2.382-2.4510.2934660.28989460.28994740.8110.81199.34560.252
2.451-2.5260.2994860.25584980.25790470.8370.8699.30360.219
2.526-2.6090.2684140.24384000.24488420.8760.87799.68330.206
2.609-2.70.2934190.23381110.23685410.8680.89399.87120.201
2.7-2.8020.2564310.2278540.22283110.8990.90999.68720.189
2.802-2.9160.2574080.21574820.21779110.9020.91799.73450.188
2.916-3.0450.2594020.20871770.21176110.9040.9299.57960.187
3.045-3.1930.2673520.20868750.21172860.9130.92599.19020.19
3.193-3.3650.2293560.19764810.19869280.9310.94298.68650.187
3.365-3.5680.2353380.261130.20265690.9280.94298.20370.195
3.568-3.8130.2133000.19157550.19261720.9440.94798.10430.191
3.813-4.1160.2182170.17953750.1857550.9380.94997.16770.184
4.116-4.5060.2042490.16149570.16353370.9480.95897.54540.171
4.506-5.0330.1862390.15844240.1647690.9580.96397.77730.172
5.033-5.8020.2311990.18639590.18842770.9470.95497.21770.202
5.802-7.0820.2761910.22533180.22835880.9070.92797.79820.246
7.082-9.9160.211540.17226320.17428360.9420.95398.2370.203
9.916-50.0050.253800.22315170.22516190.9140.92198.64110.256
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
12.0449-1.0161-0.25612.32540.07971.0638-0.1136-0.1492-0.0680.03780.0312-0.16890.22540.21490.08240.05330.0452-0.00520.05180.04530.195827.113951.487820.0016
23.507-0.58650.18221.16730.11690.67910.089-0.09970.18170.11590.0646-0.1650.0481-0.069-0.15360.18810.0564-0.07280.0399-0.04840.212189.29318.01541.9841
32.47170.97850.23632.3724-0.11061.13820.0151-0.1319-0.33860.14730.06990.0531-0.0284-0.0761-0.0850.28720.0616-0.02580.05390.1090.3429.7656-17.992839.9654
43.09012.34491.82435.17562.70286.0038-0.05280.6751-0.765-0.49490.1340.60510.8089-0.6744-0.08120.4492-0.1205-0.18960.5279-0.12880.806416.931532.629716.3318
57.22631.21174.29441.52430.77422.9967-0.122-0.4189-0.423-0.28660.16830.66840.021-0.7636-0.04640.4071-0.028-0.06170.7501-0.01980.542518.298133.68212.6198
62.098-0.1791-0.00694.951-1.78875.2325-0.1160.29821.0384-0.36320.1672-0.1757-1.1137-0.2854-0.05110.41510.0518-0.01340.13210.08350.641980.765337.5792-2.0436
71.48082.1444-0.73836.8207-3.69022.93680.0375-0.00330.6218-0.152-0.3935-0.1244-0.46910.6350.3560.6377-0.11730.12420.3910.09050.565781.023835.7982-6.1263
83.6243-1.5117-2.28023.32171.24774.81950.07720.3338-0.5844-0.296-0.1385-0.76030.13370.90260.06130.43560.1172-0.01640.4072-0.11660.542450.5102-19.685436.5748
93.9531-4.2378-3.65057.59643.62393.8126-0.22650.234-0.44990.086-0.1428-0.55710.61990.09410.36940.56810.1282-0.06960.4183-0.15230.477248.5469-18.972932.9632
Refinement TLS group
IDRefine-IDRefine TLS-IDSelectionAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1ALLAAA1824 - 2590
2X-RAY DIFFRACTION2ALLBBB1824 - 2590
3X-RAY DIFFRACTION3ALLCCC1824 - 2590
4X-RAY DIFFRACTION4ALLDDD2 - 17
5X-RAY DIFFRACTION5ALLEEE1 - 13
6X-RAY DIFFRACTION6ALLFFF2 - 17
7X-RAY DIFFRACTION7ALLGGG1 - 13
8X-RAY DIFFRACTION8ALLHHH2 - 17
9X-RAY DIFFRACTION9ALLIII1 - 13

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