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- PDB-4x0p: Ternary complex of human DNA polymerase theta C-terminal domain b... -

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Basic information

Entry
Database: PDB / ID: 4x0p
TitleTernary complex of human DNA polymerase theta C-terminal domain binding ddATP opposite a tetrahydrofuran AP site analog
Components
  • DNA (5'-D(*CP*GP*TP*TP*GP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*CP*G)-3')
  • DNA (5'-D(P*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*C)-3')
  • DNA polymerase theta
KeywordsTransferase/DNA / DNA Polymerase Alternative End-joining Translesion DNA Synthesis Cancer / Transferase-DNA complex
Function / homology
Function and homology information


single-stranded DNA endodeoxyribonuclease activity / HDR through MMEJ (alt-NHEJ) / single-stranded DNA helicase activity / double-strand break repair via alternative nonhomologous end joining / replication fork processing / site of DNA damage / 5'-deoxyribose-5-phosphate lyase activity / somatic hypermutation of immunoglobulin genes / negative regulation of double-strand break repair via homologous recombination / error-prone translesion synthesis ...single-stranded DNA endodeoxyribonuclease activity / HDR through MMEJ (alt-NHEJ) / single-stranded DNA helicase activity / double-strand break repair via alternative nonhomologous end joining / replication fork processing / site of DNA damage / 5'-deoxyribose-5-phosphate lyase activity / somatic hypermutation of immunoglobulin genes / negative regulation of double-strand break repair via homologous recombination / 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 / Alpha-Beta Plaits - #370 / 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 theta-like, helix-turn-helix domain / : / Helix-turn-helix domain / DNA_pol_Q helicase like region helical domain / Alpha-Beta Plaits - #370 / 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 / 5' to 3' exonuclease, C-terminal subdomain / Helicase conserved C-terminal domain / DNA polymerase; domain 1 / 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 / Alpha-Beta Plaits / DNA/RNA polymerase superfamily / P-loop containing nucleoside triphosphate hydrolase / 2-Layer Sandwich / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
2',3'-dideoxyadenosine triphosphate / DNA / DNA (> 10) / DNA polymerase theta
Similarity search - Component
Biological speciesHomo sapiens (human)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.911 Å
AuthorsZahn, K.E. / Doublie, S.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Cancer Institute (NIH/NCI)R01CA052040 United States
CitationJournal: Nat.Struct.Mol.Biol. / Year: 2015
Title: Human DNA polymerase theta grasps the primer terminus to mediate DNA repair.
Authors: Zahn, K.E. / Averill, A.M. / Aller, P. / Wood, R.D. / Doublie, S.
History
DepositionNov 21, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 18, 2015Provider: repository / Type: Initial release
Revision 1.1Apr 1, 2015Group: Database references
Revision 1.2Apr 15, 2015Group: Database references
Revision 1.3Sep 13, 2017Group: Author supporting evidence / Derived calculations / Source and taxonomy
Category: entity_src_gen / pdbx_audit_support ...entity_src_gen / pdbx_audit_support / pdbx_entity_src_syn / pdbx_struct_oper_list
Item: _entity_src_gen.pdbx_alt_source_flag / _pdbx_audit_support.funding_organization ..._entity_src_gen.pdbx_alt_source_flag / _pdbx_audit_support.funding_organization / _pdbx_entity_src_syn.pdbx_alt_source_flag / _pdbx_struct_oper_list.symmetry_operation
Revision 1.4Dec 4, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.5Sep 27, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA polymerase theta
B: DNA polymerase theta
C: DNA polymerase theta
D: DNA polymerase theta
F: DNA (5'-D(P*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*C)-3')
E: DNA (5'-D(*CP*GP*TP*TP*GP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*CP*G)-3')
H: DNA (5'-D(P*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*C)-3')
G: DNA (5'-D(*CP*GP*TP*TP*GP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*CP*G)-3')
J: DNA (5'-D(P*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*C)-3')
I: DNA (5'-D(*CP*GP*TP*TP*GP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*CP*G)-3')
L: DNA (5'-D(P*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*C)-3')
K: DNA (5'-D(*CP*GP*TP*TP*GP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)399,14128
Polymers396,34312
Non-polymers2,79816
Water00
1
A: DNA polymerase theta
F: DNA (5'-D(P*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*C)-3')
E: DNA (5'-D(*CP*GP*TP*TP*GP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)99,7857
Polymers99,0863
Non-polymers6994
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4590 Å2
ΔGint-19 kcal/mol
Surface area36040 Å2
MethodPISA
2
B: DNA polymerase theta
H: DNA (5'-D(P*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*C)-3')
G: DNA (5'-D(*CP*GP*TP*TP*GP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)99,7857
Polymers99,0863
Non-polymers6994
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5540 Å2
ΔGint-20 kcal/mol
Surface area35510 Å2
MethodPISA
3
C: DNA polymerase theta
J: DNA (5'-D(P*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*C)-3')
I: DNA (5'-D(*CP*GP*TP*TP*GP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)99,7857
Polymers99,0863
Non-polymers6994
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5270 Å2
ΔGint-26 kcal/mol
Surface area35760 Å2
MethodPISA
4
D: DNA polymerase theta
L: DNA (5'-D(P*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*C)-3')
K: DNA (5'-D(*CP*GP*TP*TP*GP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*CP*G)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)99,7857
Polymers99,0863
Non-polymers6994
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5460 Å2
ΔGint-21 kcal/mol
Surface area35770 Å2
MethodPISA
Unit cell
Length a, b, c (Å)126.921, 136.971, 247.991
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
DNA polymerase theta / DNA polymerase eta


Mass: 89585.555 Da / Num. of mol.: 4 / Fragment: UNP residues 1792-2590
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: POLQ, POLH / Plasmid: pSUMO3 / 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, 8 molecules FHJLEGIK

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


Mass: 3958.571 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: DNA chain
DNA (5'-D(*CP*GP*TP*TP*GP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*CP*G)-3')


Mass: 5541.592 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 3 types, 16 molecules

#4: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C3H8O3
#5: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Ca
#6: Chemical
ChemComp-DDS / 2',3'-dideoxyadenosine triphosphate


Mass: 475.182 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C10H16N5O11P3

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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: 2.72 Å3/Da / Density % sol: 54.77 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 8
Details: PEG 2000mme, MPD, potassium chloride, calcium chloride, TRIS buffer, glycerol
PH range: 8-8.5

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 1.033 Å
DetectorType: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Feb 15, 2012
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
ReflectionResolution: 3.9→29.994 Å / Num. obs: 74685 / % possible obs: 99.7 % / Redundancy: 16.7 % / Rmerge(I) obs: 0.205 / Net I/σ(I): 16.7

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Processing

Software
NameVersionClassification
PHENIX(phenix.refine: 1.9_1692)refinement
DENZOdata reduction
SCALEPACKdata scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1QSY

1qsy


Resolution: 3.911→29.994 Å / SU ML: 0.67 / Cross valid method: FREE R-VALUE / σ(F): 1.44 / Phase error: 34.45 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.3016 3805 5.09 %Random selection
Rwork0.2407 ---
obs0.2438 74685 99.14 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.911→29.994 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19852 2428 168 0 22448
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01523127
X-RAY DIFFRACTIONf_angle_d1.36331686
X-RAY DIFFRACTIONf_dihedral_angle_d19.0368830
X-RAY DIFFRACTIONf_chiral_restr0.0573543
X-RAY DIFFRACTIONf_plane_restr0.0063617
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.911-3.960.43891400.39422403X-RAY DIFFRACTION90
3.96-4.0120.39441450.35612578X-RAY DIFFRACTION99
4.012-4.06680.41331190.35242640X-RAY DIFFRACTION99
4.0668-4.12480.38471490.33652620X-RAY DIFFRACTION99
4.1248-4.18620.38791350.33612629X-RAY DIFFRACTION99
4.1862-4.25140.3011310.31932610X-RAY DIFFRACTION98
4.2514-4.32090.33411160.29982636X-RAY DIFFRACTION99
4.3209-4.39520.34171610.28822578X-RAY DIFFRACTION99
4.3952-4.47490.31211500.27982605X-RAY DIFFRACTION99
4.4749-4.56070.32181330.26922686X-RAY DIFFRACTION99
4.5607-4.65340.28941440.26952622X-RAY DIFFRACTION100
4.6534-4.75420.30451370.25392596X-RAY DIFFRACTION100
4.7542-4.86440.30191400.24292682X-RAY DIFFRACTION100
4.8644-4.98550.35411380.26422626X-RAY DIFFRACTION100
4.9855-5.11960.26661550.25592624X-RAY DIFFRACTION100
5.1196-5.26950.30981440.25642697X-RAY DIFFRACTION100
5.2695-5.43860.33161390.25692617X-RAY DIFFRACTION100
5.4386-5.63180.3861230.27112656X-RAY DIFFRACTION100
5.6318-5.85570.34731540.27162633X-RAY DIFFRACTION100
5.8557-6.120.35341450.28312638X-RAY DIFFRACTION100
6.12-6.43970.39681360.27592674X-RAY DIFFRACTION100
6.4397-6.83870.32981360.26012641X-RAY DIFFRACTION100
6.8387-7.35950.35051520.24752640X-RAY DIFFRACTION100
7.3595-8.08690.28921450.20142644X-RAY DIFFRACTION100
8.0869-9.22710.22941450.18682648X-RAY DIFFRACTION100
9.2271-11.51480.23371480.15512653X-RAY DIFFRACTION100
11.5148-29.99450.24291450.18812604X-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)
14.4266-1.2695-0.14235.87420.07545.49640.3240.16670.17990.3227-0.2893-0.3117-0.26930.1765-0.06841.2715-0.0382-0.01221.1574-0.1070.811961.905-29.4229-24.4749
24.0968-0.36031.46653.03680.88991.90680.0906-0.29250.20230.7031-0.51170.75240.3741-0.18370.08181.11310.08420.07780.99730.14711.090345.69-25.854-32.149
30.32230.87810.93443.4525-0.56421.8489-0.21630.16040.7396-1.84310.1039-0.09590.9950.4173-0.10091.79360.15620.16181.40710.0691.185550.1952-13.8297-69.206
42.25280.0243-0.45613.9846-0.08414.9971-0.33350.76011.3205-1.8247-0.96950.7412-2.46940.47221.01062.1755-0.1512-0.24641.92950.58963.094548.8314.8356-69.6229
54.4962-0.3834-2.69695.35920.16073.42220.23090.59830.1554-0.2695-0.34360.41761.75490.03120.27691.35590.19470.52811.4854-0.06481.141446.2502-23.463-54.3308
63.8217-0.36492.66926.4487-0.03155.1254-0.15260.01760.6685-0.32220.15720.4503-0.378-0.5097-0.12571.00770.0690.22661.49940.06331.579829.1953-2.2786-42.712
73.08391.8437-0.62268.8075-0.08886.2825-0.64570.53530.05591.00031.9872-0.3681-0.59980.0345-1.26750.89460.01880.01741.21240.03411.030838.2545-15.7548-35.3732
85.9255-2.3169-0.93982.8395-0.90722.8988-1.5087-2.7307-0.6761.59181.96990.42290.8550.4970.44371.26920.41090.13211.5944-0.20591.575148.6403-43.5223-41.887
96.79832.7429-1.17832.4479-0.27735.41180.70980.68981.24510.09140.1890.99630.8156-1.187-0.74930.9978-0.07690.01251.0810.00371.34431.9119-28.0252-45.6999
104.27592.87390.51979.00091.63875.7420.2737-0.2577-0.60080.8931-0.23-0.4949-0.07040.05-0.05731.00050.1821-0.07321.10080.17520.829258.890663.9552-22.6204
112.4323-0.3363-0.39490.92090.93922.86370.80291.0584-0.2865-0.1765-0.3168-0.48110.0147-0.0496-0.4751.7445-0.0285-0.32731.21320.01840.970556.111960.0553-40.0044
122.03222.0921-2.35584.4443-1.84862.1285-0.4493-1.35832.4885-1.0979-0.24643.40111.67940.16810.14521.4634-0.0174-0.1251.7593-0.09322.622420.026647.3165-44.4617
136.0067-0.8827-1.88694.1643-0.74461.2352.2305-0.5278-1.6451-0.3441-1.89191.75410.92060.1997-0.06382.988-0.1503-0.39791.66050.12652.32922.176328.1068-45.5242
144.8135-3.74230.0284.9113.2543.075-0.2713-0.9702-0.36-1.1986-0.25151.0608-0.5685-0.9250.32211.2213-0.12810.03541.40790.0821.70134.52957.5311-45.7493
155.5109-1.5591-0.54227.31760.1935.81-0.36710.8326-0.588-1.7433-0.18650.13241.0788-0.92340.40561.9861-0.11260.23231.4486-0.15171.069850.978536.4219-58.7154
166.30231.13430.84727.7054-2.13635.5043-1.75240.6228-0.3679-0.06832.3654-1.37820.629-1.0795-0.66461.4854-0.0672-0.20911.19540.03030.74955.410650.0553-48.2464
176.6021-0.0496-5.16223.34320.53748.25420.3956-2.42051.32441.39260.9648-0.72790.14682.4668-1.18432.14250.533-0.2521.8077-0.29421.338945.647277.725-40.2665
183.09361.3056-0.46172.2485-0.32393.656-0.86311.1123-0.3959-4.1668-0.37080.0155-0.7127-0.23890.57472.57430.04220.23341.32860.24490.884746.883362.1707-57.2799
194.58111.3724-0.73976.0279-2.22344.4662-0.0156-0.1105-0.3109-0.83480.3456-1.4696-0.19070.4779-0.21271.4832-0.22750.26461.4756-0.37061.732535.5005-40.4488-115.5661
204.60130.08520.16434.56270.82112.701-0.25041.02111.0541.1158-0.30880.10910.7361-0.28920.80970.7903-0.31450.2061.6051-0.1931.45918.3757-44.0911-110.4919
212.4161-0.05080.50571.7413-0.43241.36920.5071-1.1848-1.36581.8058-0.5979-0.839-0.6286-0.1287-0.37063.0302-0.0811-0.03472.02060.12211.487617.921-56.3811-73.943
221.63110.16882.64532.3627-0.90144.3152-0.217-0.70122.21091.0453-0.6198-0.65082.6385-0.07070.77272.26360.0381-0.07671.71980.21372.625515.9856-76.0092-75.4232
233.772.6211-1.90242.03231.10522.79180.8126-0.66420.83180.05120.26740.1408-1.46020.5288-0.76131.83360.0793-0.42391.7801-0.17811.876215.5321-46.3936-88.6012
242.93420.1073-2.91758.38170.56873.7699-0.2326-0.0645-0.355-0.46050.81131.97990.2534-0.9922-0.33550.7907-0.0672-0.25831.84660.15641.91850.562-67.8945-102.5543
252.0023-1.2775-0.94352.11490.15195.5897-1.0861-0.5514-0.19730.09842.5667-2.7498-0.3661-0.4478-1.53610.9208-0.12280.11131.3244-0.05391.722210.5058-54.3566-108.6113
261.43030.60021.43473.9791.045.3416-1.04490.2442-0.0152-1.16310.6176-1.8522-2.47740.1190.34651.7255-0.35420.25451.5523-0.38272.170819.5151-26.4129-100.6898
275.0232-0.22310.47534.3307-0.78695.89431.6252-0.1082-0.51580.6474-0.33733.7485-0.9812-0.5892-0.84391.07930.2880.02261.32020.03991.85452.4965-41.9882-99.2966
283.3847-3.0675-2.40665.3111.5572.4591-0.32920.46790.2342-0.88510.1882-1.6585-0.50880.09920.17091.5396-0.44560.16451.4395-0.06361.921733.20343.2263-117.7783
294.8913-1.6066-1.26133.95920.38744.70411.3499-1.1697-0.58880.1098-0.5121-2.1361-2.35780.4704-1.07431.6412-0.36170.09731.55850.05111.81127.94236.9787-100.9284
300.06270.4385-0.13141.2416-0.31610.4343-0.95241.6136-1.73570.68780.13663.679-0.1879-0.95910.6631.39130.26630.33642.38360.02973.2352-8.441220.3449-101.0362
315.15510.4614-2.5893.9828-0.5273.26121.6565-0.9930.1829-0.2383-2.3263-1.807-1.79680.38130.29582.6626-0.02160.32931.9610.2332.0056-6.216439.3-98.7641
324.5981-1.81641.26252.41370.7914.2661-1.14961.3572-0.31661.18180.6569-0.270.4311-0.49330.66921.5868-0.3014-0.03191.58180.20461.11785.89169.7093-97.609
333.8417-0.0592-2.14934.77190.77782.40750.1035-0.85340.48050.9271-0.0371-1.0001-0.8318-0.10990.02792.10520.1671-0.72321.75630.06542.198320.624530.5844-82.7778
347.3044-0.51351.01065.33771.49017.453-0.3574-0.57070.1856-2.38921.33090.84390.18860.0765-1.15810.9910.06580.06391.12870.10141.019826.429517.268-92.9417
355.25550.3574.16664.55532.11098.4709-0.10781.77871.03830.06850.2484-1.40251.64332.1739-0.27381.6352-0.21690.10181.98740.18342.045717.3533-10.5159-102.0899
363.7706-0.15312.19684.31511.08762.437-0.6753-0.5777-0.76592.33380.10940.0285-0.5637-0.44760.36882.0245-0.07050.08691.58950.41611.631916.93975.0679-85.0724
372.06961.3852-1.42552.38191.22312.3677-0.59570.51891.03711.357-0.1448-1.2762-1.19491.19630.79582.0862-0.15080.05661.73060.29092.173856.00350.7371-45.988
382.79110.36031.86222.0333-0.98621.6097-0.1819-0.05650.00890.3840.3877-0.3638-0.95680.0216-0.1041.99320.3840.05851.8111-0.04371.625555.9557-3.3397-48.3831
396.60960.88261.96474.2535-0.6520.9702-2.4718-1.38690.16361.24462.10831.43853.5802-1.39180.38532.9460.10420.43171.84340.29141.740837.056435.9713-32.8021
404.3162-0.84030.88944.66882.94977.1888-1.4056-0.71650.36980.8509-0.35652.42511.156-1.82232.52172.4076-0.0475-0.25911.4212-0.3262.821633.734839.3696-32.6819
412.15260.21.67040.47810.37310.8018-0.6082-1.0394-1.92390.7260.6292-0.96380.09511.047-0.10951.7250.1689-0.12452.27280.10222.198127.723-69.4481-90.8628
424.1908-1.115-0.18425.5034-0.84351.8119-0.87960.01550.551-0.80420.4314-1.44791.4894-0.10050.05491.7097-0.00190.02581.8482-0.11831.784926.6859-65.3947-88.6401
432.5624-0.65570.03721.2119-0.83130.53630.03660.257-0.4709-1.79121.22061.26-1.2904-0.8782-1.03622.6755-0.1675-0.47531.79580.32312.18329.578331.8463-110.1724
441.678-0.4195-2.86771.07240.64444.5127-0.3320.8713-1.1488-0.8056-0.1313-0.94930.1676-0.81020.35942.5226-0.07510.26132.0654-0.07542.09466.62828.3947-110.4457
450.0080.1095-0.12511.6686-1.7631.86060.0164-1.3624-0.22460.32.17360.40160.29-0.1332-0.2868-4.48170.54510.35182.60371.30933.907733.2009-12.6942-47.2175
462.41840.5441.08730.5133-0.80043.35621.2026-1.24270.26860.3312-0.6492-0.33390.3663-1.0156-0.12394.1885-2.49531.42921.6018-2.88760.865745.013747.1979-56.4844
473.6022-1.0921-1.76141.3721.6374.3889-0.3530.66060.7965-1.14511.39681.0244-1.91321.6589-0.1461.7676-0.51260.13691.82260.29072.36253.8563-57.3231-97.507
482.61090.70080.23910.857-0.79331.1232-1.75190.53040.06760.42260.59560.3810.16460.51280.95154.33571.25590.21492.03361.13131.273615.309520.3144-85.8987
49-0.12770.0202-0.3742-0.10181.1649-2.17550.1637-0.15690.0817-0.1534-0.58410.31771.7959-0.4470.07310.4937-0.0752-0.41852.19140.34190.811233.9227-0.6557-70.9718
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN A AND RESID 1824:2068 )A1824 - 2068
2X-RAY DIFFRACTION2( CHAIN A AND RESID 2069:2092 )A2069 - 2092
3X-RAY DIFFRACTION3( CHAIN A AND ( RESID 2093:2124 OR RESID 2192:2217 ) )A2093 - 2124
4X-RAY DIFFRACTION3( CHAIN A AND ( RESID 2093:2124 OR RESID 2192:2217 ) )A2192 - 2217
5X-RAY DIFFRACTION4( CHAIN A AND RESID 2125:2191 )A2125 - 2191
6X-RAY DIFFRACTION5( CHAIN A AND RESID 2218:2323 )A2218 - 2323
7X-RAY DIFFRACTION6( CHAIN A AND RESID 2332:2459 )A2332 - 2459
8X-RAY DIFFRACTION7( CHAIN A AND RESID 2460:2495 )A2460 - 2495
9X-RAY DIFFRACTION8( CHAIN A AND RESID 2496:2532 )A2496 - 2532
10X-RAY DIFFRACTION9( CHAIN A AND ( RESID 2324:2331 OR RESID 2533:2590 ) )A2324 - 2331
11X-RAY DIFFRACTION9( CHAIN A AND ( RESID 2324:2331 OR RESID 2533:2590 ) )A2533 - 2590
12X-RAY DIFFRACTION10( CHAIN B AND RESID 1824:2068 )B1824 - 2068
13X-RAY DIFFRACTION11( CHAIN B AND RESID 2069:2092 )B2069 - 2092
14X-RAY DIFFRACTION12( CHAIN B AND ( RESID 2093:2124 OR RESID 2192:2217 ) )B2093 - 2124
15X-RAY DIFFRACTION12( CHAIN B AND ( RESID 2093:2124 OR RESID 2192:2217 ) )B2192 - 2217
16X-RAY DIFFRACTION13( CHAIN B AND RESID 2125:2191 )B2125 - 2191
17X-RAY DIFFRACTION14( CHAIN B AND RESID 2218:2323 )B2218 - 2323
18X-RAY DIFFRACTION15( CHAIN B AND RESID 2332:2459 )B2332 - 2459
19X-RAY DIFFRACTION16( CHAIN B AND RESID 2460:2495 )B2460 - 2495
20X-RAY DIFFRACTION17( CHAIN B AND RESID 2496:2532 )B2496 - 2532
21X-RAY DIFFRACTION18( CHAIN B AND ( RESID 2324:2331 OR RESID 2533:2590 ) )B2324 - 2331
22X-RAY DIFFRACTION18( CHAIN B AND ( RESID 2324:2331 OR RESID 2533:2590 ) )B2533 - 2590
23X-RAY DIFFRACTION19( CHAIN C AND RESID 1824:2068 )C1824 - 2068
24X-RAY DIFFRACTION20( CHAIN C AND RESID 2069:2092 )C2069 - 2092
25X-RAY DIFFRACTION21( CHAIN C AND ( RESID 2093:2124 OR RESID 2192:2217 ) )C2093 - 2124
26X-RAY DIFFRACTION21( CHAIN C AND ( RESID 2093:2124 OR RESID 2192:2217 ) )C2192 - 2217
27X-RAY DIFFRACTION22( CHAIN C AND RESID 2125:2191 )C2125 - 2191
28X-RAY DIFFRACTION23( CHAIN C AND RESID 2218:2323 )C2218 - 2323
29X-RAY DIFFRACTION24( CHAIN C AND RESID 2332:2459 )C2332 - 2459
30X-RAY DIFFRACTION25( CHAIN C AND RESID 2460:2495 )C2460 - 2495
31X-RAY DIFFRACTION26( CHAIN C AND RESID 2496:2532 )C2496 - 2532
32X-RAY DIFFRACTION27( CHAIN C AND ( RESID 2324:2331 OR RESID 2533:2590 ) )C2324 - 2331
33X-RAY DIFFRACTION27( CHAIN C AND ( RESID 2324:2331 OR RESID 2533:2590 ) )C2533 - 2590
34X-RAY DIFFRACTION28( CHAIN D AND RESID 1824:2068 )D1824 - 2068
35X-RAY DIFFRACTION29( CHAIN D AND RESID 2069:2092 )D2069 - 2092
36X-RAY DIFFRACTION30( CHAIN D AND ( RESID 2093:2124 OR RESID 2192:2217 ) )D2093 - 2124
37X-RAY DIFFRACTION30( CHAIN D AND ( RESID 2093:2124 OR RESID 2192:2217 ) )D2192 - 2217
38X-RAY DIFFRACTION31( CHAIN D AND RESID 2125:2191 )D2125 - 2191
39X-RAY DIFFRACTION32( CHAIN D AND RESID 2218:2323 )D2218 - 2323
40X-RAY DIFFRACTION33( CHAIN D AND RESID 2332:2459 )D2332 - 2459
41X-RAY DIFFRACTION34( CHAIN D AND RESID 2460:2495 )D2460 - 2495
42X-RAY DIFFRACTION35( CHAIN D AND RESID 2496:2532 )D2496 - 2532
43X-RAY DIFFRACTION36( CHAIN D AND ( RESID 2324:2331 OR RESID 2533:2590 ) )D2324 - 2331
44X-RAY DIFFRACTION36( CHAIN D AND ( RESID 2324:2331 OR RESID 2533:2590 ) )D2533 - 2590
45X-RAY DIFFRACTION37( CHAIN E AND RESID 1:18 )E1 - 18
46X-RAY DIFFRACTION38( CHAIN F AND RESID 2:13 )F2 - 13
47X-RAY DIFFRACTION39( CHAIN G AND RESID 1:18 )G1 - 18
48X-RAY DIFFRACTION40( CHAIN H AND RESID 1:13 )H1 - 13
49X-RAY DIFFRACTION41( CHAIN I AND RESID 1:18 )I1 - 18
50X-RAY DIFFRACTION42( CHAIN J AND RESID 2:13 )J2 - 13
51X-RAY DIFFRACTION43( CHAIN K AND RESID 1:18 )K1 - 18
52X-RAY DIFFRACTION44( CHAIN L AND RESID 1:13 )L1 - 13
53X-RAY DIFFRACTION45( CHAIN A AND RESID 2603:2604 )A2603 - 2604
54X-RAY DIFFRACTION46( CHAIN B AND RESID 2603:2604 )B2603 - 2604
55X-RAY DIFFRACTION47( CHAIN C AND RESID 2604:2604 )C2604
56X-RAY DIFFRACTION48( CHAIN D AND RESID 2604:2604 )D2604
57X-RAY DIFFRACTION49( CHAIN A AND RESID 2601:2602 ) OR ( CHAIN C AND RESID 2601:2603 ) OR ( CHAIN B AND RESID 2601:2602 ) OR ( CHAIN D AND RESID 2601:2603 )A2601 - 2602
58X-RAY DIFFRACTION49( CHAIN A AND RESID 2601:2602 ) OR ( CHAIN C AND RESID 2601:2603 ) OR ( CHAIN B AND RESID 2601:2602 ) OR ( CHAIN D AND RESID 2601:2603 )C2601 - 2603
59X-RAY DIFFRACTION49( CHAIN A AND RESID 2601:2602 ) OR ( CHAIN C AND RESID 2601:2603 ) OR ( CHAIN B AND RESID 2601:2602 ) OR ( CHAIN D AND RESID 2601:2603 )B2601 - 2602
60X-RAY DIFFRACTION49( CHAIN A AND RESID 2601:2602 ) OR ( CHAIN C AND RESID 2601:2603 ) OR ( CHAIN B AND RESID 2601:2602 ) OR ( CHAIN D AND RESID 2601:2603 )D2601 - 2603

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