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- PDB-3k9f: Detailed structural insight into the quinolone-DNA cleavage compl... -

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Basic information

Entry
Database: PDB / ID: 3k9f
TitleDetailed structural insight into the quinolone-DNA cleavage complex of type IIA topoisomerases
Components
  • (DNA topoisomerase 4 subunit ...) x 2
  • DNA (5'-D(*AP*CP*CP*AP*AP*GP*GP*T*CP*AP*TP*GP*AP*AP*T)-3')
  • DNA (5'-D(*CP*TP*GP*TP*TP*TP*TP*A*CP*GP*TP*GP*CP*AP*T)-3')
  • DNA (5'-D(P*AP*GP*TP*CP*AP*TP*TP*CP*AP*TP*GP*AP*CP*CP*TP*TP*GP*GP*T)-3')
  • DNA (5'-D(P*GP*AP*CP*TP*AP*TP*GP*CP*AP*CP*GP*TP*AP*AP*AP*AP*CP*AP*G)-3')
KeywordsISOMERASE/DNA / QUINOLONE / TOPOISOMERASE / DNA / PROTEIN-DNA CLEAVAGE COMPLEX / STREPTOCOCCUS PNEUMONIAE / LEVOFLOXACIN / CELL MEMBRANE / DNA-BINDING / ISOMERASE / MEMBRANE / ATP-BINDING / NUCLEOTIDE-BINDING / ISOMERASE-DNA COMPLEX
Function / homology
Function and homology information


DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) complex / DNA negative supercoiling activity / extrinsic component of plasma membrane / DNA topoisomerase (ATP-hydrolysing) / DNA topological change / chromosome segregation / chromosome / DNA binding / ATP binding / metal ion binding / cytoplasm
Similarity search - Function
DNA topoisomerase IV subunit A, Gram-positive / DNA topoisomerase 4 subunit B, Firmicutes/Mollicutes / Rossmann fold - #670 / DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat / DNA gyrase/topoisomerase IV, subunit A, C-terminal / : / DNA gyrase C-terminal domain, beta-propeller / Topoisomerase (Topo) IIA-type catalytic domain profile. / DNA topoisomerase, type IIA, subunit B / DNA gyrase B subunit, C-terminal ...DNA topoisomerase IV subunit A, Gram-positive / DNA topoisomerase 4 subunit B, Firmicutes/Mollicutes / Rossmann fold - #670 / DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat / DNA gyrase/topoisomerase IV, subunit A, C-terminal / : / DNA gyrase C-terminal domain, beta-propeller / Topoisomerase (Topo) IIA-type catalytic domain profile. / DNA topoisomerase, type IIA, subunit B / DNA gyrase B subunit, C-terminal / DNA gyrase B subunit, carboxyl terminus / DNA topoisomerase, type IIA, alpha-helical domain superfamily / DNA topoisomerase, type IIA, domain A / DNA topoisomerase, type IIA, domain A, alpha-beta / DNA gyrase/topoisomerase IV, subunit A / DNA Topoisomerase IV / DNA topoisomerase, type IIA, subunit B, domain 2 / DNA gyrase B / DNA topoisomerase, type IIA / DNA topoisomerase, type IIA, conserved site / DNA topoisomerase II signature. / TopoisomeraseII / DNA topoisomerase, type IIA, subunit B, C-terminal / Toprim domain / DNA topoisomerase, type IIA-like domain superfamily / Toprim domain profile. / TOPRIM domain / Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase / Histidine kinase-like ATPases / Histidine kinase/HSP90-like ATPase / Histidine kinase/HSP90-like ATPase superfamily / Ribosomal protein S5 domain 2-type fold, subgroup / Ribosomal protein S5 domain 2-type fold / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Chem-LFX / DNA / DNA (> 10) / DNA topoisomerase 4 subunit A / DNA topoisomerase 4 subunit B
Similarity search - Component
Biological speciesStreptococcus pneumoniae (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.9 Å
AuthorsLaponogov, I. / Pan, X.-S. / Veselkov, D.A. / Fisher, L.M. / Sanderson, M.R.
Citation
Journal: Plos One / Year: 2010
Title: Structural Basis of Gate-DNA Breakage and Resealing by Type II Topoisomerases
Authors: Laponogov, I. / Pan, X.-S. / Veselkov, D.A. / McAuley, K.E. / Fisher, L.M. / Sanderson, M.R.
#1: Journal: Nat.Struct.Mol.Biol. / Year: 2009
Title: Structural insight into the quinolone-DNA cleavage complex of type IIA topoisomerases
Authors: Laponogov, I. / Sohi, M.K. / Veselkov, D.A. / Pan, X.-S. / Sawhney, R. / Thompson, A.W. / McAuley, K.E. / Fisher, L.M. / Sanderson, M.R.
History
DepositionOct 15, 2009Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Oct 27, 2009Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Nov 1, 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 / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3Nov 13, 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
A: DNA topoisomerase 4 subunit A
B: DNA topoisomerase 4 subunit A
C: DNA topoisomerase 4 subunit B
D: DNA topoisomerase 4 subunit B
E: DNA (5'-D(*AP*CP*CP*AP*AP*GP*GP*T*CP*AP*TP*GP*AP*AP*T)-3')
F: DNA (5'-D(P*AP*GP*TP*CP*AP*TP*TP*CP*AP*TP*GP*AP*CP*CP*TP*TP*GP*GP*T)-3')
G: DNA (5'-D(*CP*TP*GP*TP*TP*TP*TP*A*CP*GP*TP*GP*CP*AP*T)-3')
H: DNA (5'-D(P*GP*AP*CP*TP*AP*TP*GP*CP*AP*CP*GP*TP*AP*AP*AP*AP*CP*AP*G)-3')
F: (3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
H: (3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
hetero molecules


Theoretical massNumber of molelcules
Total (without water)195,33912
Polymers194,5688
Non-polymers7714
Water25214
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area22330 Å2
ΔGint-119 kcal/mol
Surface area57550 Å2
MethodPISA
Unit cell
Length a, b, c (Å)122.407, 122.407, 178.287
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number145
Space group name H-MP32
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
12C
22D

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111chain A and (resseq 3:483 ) and (not element H)A0
211chain B and (resseq 3:483 ) and (not element H)B0
112chain C and (resseq 415:487 or resseq 490:494 or resseq...C415 - 487
122chain C and (resseq 415:487 or resseq 490:494 or resseq...C490 - 494
132chain C and (resseq 415:487 or resseq 490:494 or resseq...C496 - 547
142chain C and (resseq 415:487 or resseq 490:494 or resseq...C549 - 640
212chain D and (resseq 415:487 or resseq 490:494 or resseq...D415 - 487
222chain D and (resseq 415:487 or resseq 490:494 or resseq...D490 - 494
232chain D and (resseq 415:487 or resseq 490:494 or resseq...D496 - 547
242chain D and (resseq 415:487 or resseq 490:494 or resseq...D549 - 640

NCS ensembles :
ID
1
2

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Components

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DNA topoisomerase 4 subunit ... , 2 types, 4 molecules ABCD

#1: Protein DNA topoisomerase 4 subunit A / Topoisomerase IV subunit A


Mass: 56455.434 Da / Num. of mol.: 2 / Fragment: residues 1-488
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Streptococcus pneumoniae (bacteria) / Strain: 7785 / Gene: parC / Plasmid: pET29a / Production host: Escherichia coli (E. coli)
References: UniProt: P72525, Isomerases; Other isomerases; Sole sub-subclass for isomerases that do not belong in the other subclasses
#2: Protein DNA topoisomerase 4 subunit B / Topoisomerase IV subunit B


Mass: 30415.703 Da / Num. of mol.: 2 / Fragment: residues 404-647
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Streptococcus pneumoniae (bacteria) / Strain: 7785 / Gene: parE / Plasmid: pET19b / Production host: Escherichia coli (E. coli)
References: UniProt: Q59961, Isomerases; Other isomerases; Sole sub-subclass for isomerases that do not belong in the other subclasses

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DNA chain , 4 types, 4 molecules EFGH

#3: DNA chain DNA (5'-D(*AP*CP*CP*AP*AP*GP*GP*T*CP*AP*TP*GP*AP*AP*T)-3')


Mass: 4602.024 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: DNA E site
#4: DNA chain DNA (5'-D(P*AP*GP*TP*CP*AP*TP*TP*CP*AP*TP*GP*AP*CP*CP*TP*TP*GP*GP*T)-3')


Mass: 5810.770 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: DNA E site
#5: DNA chain DNA (5'-D(*CP*TP*GP*TP*TP*TP*TP*A*CP*GP*TP*GP*CP*AP*T)-3')


Mass: 4565.968 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: DNA E site
#6: DNA chain DNA (5'-D(P*GP*AP*CP*TP*AP*TP*GP*CP*AP*CP*GP*TP*AP*AP*AP*AP*CP*AP*G)-3')


Mass: 5846.827 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: DNA E site

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Non-polymers , 3 types, 18 molecules FH

#7: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#8: Chemical
ChemComp-LFX / (3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid / Levofloxacin


Mass: 361.368 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C18H20FN3O4 / Comment: medication, antibiotic*YM
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 14 / Source method: isolated from a natural source / Formula: H2O

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Details

Has protein modificationY
Sequence detailsFOR CHAIN A AND B, THE DATABASE REFERENCE SEQUENCE IS REFERRED IN REFERENCES 1 AND 4 OF PARC_STRPN, ...FOR CHAIN A AND B, THE DATABASE REFERENCE SEQUENCE IS REFERRED IN REFERENCES 1 AND 4 OF PARC_STRPN, UNIPROT. THE 257TH RESIDUE IS THR ACCORDING TO THEM. FOR CHAIN C AND D, THE DATABASE REFERENCE SEQUENCE IS REFERRED IN REFERENCES 1 AND 4 OF PARE_STRPN, UNIPROT. THE 460TH AND 644TH RESIDUES ARE ILE AND ALA, RESPECTIVELY, ACCORDING TO THEM.

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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: 3.96 Å3/Da / Density % sol: 68.97 %
Crystal growTemperature: 295 K / Method: vapor diffusion, hanging drop / pH: 6.5
Details: 5% isopropanol, optimised mixture of salts, 50mM Na cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9763 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Aug 7, 2009
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9763 Å / Relative weight: 1
ReflectionResolution: 2.9→50 Å / Num. obs: 64923 / % possible obs: 98.1 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 5.6 % / Biso Wilson estimate: 80.77 Å2 / Rmerge(I) obs: 0.074 / Rsym value: 0.074 / Net I/σ(I): 15.2 / Num. measured all: 366508
Reflection shellResolution: 2.9→3 Å / Redundancy: 5.8 % / Rmerge(I) obs: 0.422 / Mean I/σ(I) obs: 2.19 / Rsym value: 0.422

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Processing

Software
NameVersionClassification
GDAdata collection
PHASERphasing
PHENIX(phenix.refine)refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 3FOF

3fof


Resolution: 2.9→26.731 Å / Occupancy max: 1 / Occupancy min: 1 / SU ML: 0.61 / Isotropic thermal model: isotropic+TLS / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 21.96 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2182 6484 10.04 %random
Rwork0.1831 58080 --
obs0.1867 64564 97.64 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 60.657 Å2 / ksol: 0.292 e/Å3
Displacement parametersBiso max: 388.12 Å2 / Biso mean: 88.666 Å2 / Biso min: 31.1 Å2
Baniso -1Baniso -2Baniso -3
1--2.415 Å20 Å20 Å2
2---2.415 Å2-0 Å2
3---4.829 Å2
Refinement stepCycle: LAST / Resolution: 2.9→26.731 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10721 730 54 14 11519
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0111847
X-RAY DIFFRACTIONf_angle_d1.40316208
X-RAY DIFFRACTIONf_dihedral_angle_d19.6924324
X-RAY DIFFRACTIONf_chiral_restr0.0951857
X-RAY DIFFRACTIONf_plane_restr0.0081956
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A3678X-RAY DIFFRACTIONPOSITIONAL0.001
12B3678X-RAY DIFFRACTIONPOSITIONAL0.001
21C1676X-RAY DIFFRACTIONPOSITIONAL0.009
22D1676X-RAY DIFFRACTIONPOSITIONAL0.009
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.9004-2.93330.29332210.25481915X-RAY DIFFRACTION98
2.9333-2.96780.28512220.24281968X-RAY DIFFRACTION99
2.9678-3.00390.2612190.22591962X-RAY DIFFRACTION99
3.0039-3.04190.27322110.2371937X-RAY DIFFRACTION98
3.0419-3.08190.2842360.22462006X-RAY DIFFRACTION99
3.0819-3.1240.26642250.21831943X-RAY DIFFRACTION99
3.124-3.16860.25471960.23721947X-RAY DIFFRACTION99
3.1686-3.21580.31582120.24852056X-RAY DIFFRACTION99
3.2158-3.2660.3062200.25131874X-RAY DIFFRACTION99
3.266-3.31940.28412080.2322018X-RAY DIFFRACTION99
3.3194-3.37660.27232100.22791984X-RAY DIFFRACTION100
3.3766-3.43780.25912190.22271946X-RAY DIFFRACTION100
3.4378-3.50380.24642060.20752002X-RAY DIFFRACTION100
3.5038-3.57520.23942030.19541968X-RAY DIFFRACTION99
3.5752-3.65270.23592120.19332007X-RAY DIFFRACTION100
3.6527-3.73750.21032110.17452019X-RAY DIFFRACTION100
3.7375-3.83070.18952370.16451921X-RAY DIFFRACTION100
3.8307-3.93390.19522450.15412017X-RAY DIFFRACTION100
3.9339-4.04930.17692190.15051910X-RAY DIFFRACTION99
4.0493-4.17960.18062090.15251980X-RAY DIFFRACTION100
4.1796-4.32830.17792500.14532006X-RAY DIFFRACTION100
4.3283-4.50090.16392230.13261950X-RAY DIFFRACTION100
4.5009-4.70470.15992410.12511978X-RAY DIFFRACTION100
4.7047-4.95120.17192300.13441936X-RAY DIFFRACTION100
4.9512-5.25920.17112150.15031981X-RAY DIFFRACTION100
5.2592-5.66170.1792290.15351983X-RAY DIFFRACTION100
5.6617-6.2250.21012280.1751968X-RAY DIFFRACTION100
6.225-7.11090.21012150.16682012X-RAY DIFFRACTION100
7.1109-8.90360.19412090.16171886X-RAY DIFFRACTION95
8.9036-26.73180.25751030.21711000X-RAY DIFFRACTION50
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)
10.8265-0.1735-0.37670.84210.02320.8257-0.3172-0.3703-0.41290.2255-0.3272-0.15120.09930.68420.37740.4317-0.05520.2280.340.22920.3844-16.16832.01077.7031
20.8597-0.39730.64290.6992-0.2433-0.11450.1733-0.3349-0.12670.421-0.3361-0.2173-0.16960.0560.09560.6798-0.3795-0.06110.51330.14950.3672-21.90650.769629.362
3-3.6449-3.9588-2.76553.4471-0.22867.8155-0.54490.3102-0.22210.69660.65851.4812-0.3035-0.9908-0.19610.1223-0.02310.21660.66310.15880.4398-8.08342.4253-24.4121
4-0.72811.2841-0.45546.6243-0.30162.491-0.1486-0.2175-0.31670.3864-0.1346-0.89330.13570.90260.29930.1394-0.18930.08721.23020.1610.31724.384554.9858-31.5579
51.9041-0.3112-0.12581.28330.34481.6837-0.17460.428-0.19330.072-0.19790.44790.0176-0.05570.30150.2141-0.09670.16730.396-0.02210.3132-26.587440.2867-16.5569
61.3586-0.6407-1.3282-0.26511.65633.5086-0.7496-0.3762-0.51790.6614-0.15330.1341.59390.46120.69081.0289-0.14290.14840.45240.29460.4073-21.985129.520919.6008
7-1.8864-0.6334-0.04920.0969-0.7402-0.87070.13450.5044-0.1558-0.0174-0.21630.20240.0305-0.22720.12790.5973-0.16010.05361.2251-0.59750.8164-36.023118.4328-44.7855
81.01870.18160.27350.370.63571.16740.1004-0.0278-0.45980.6447-0.48140.30170.7823-0.19510.29740.9048-0.11920.41180.4177-0.04890.7697-23.281618.3626-8.3446
91.7768-0.34060.50361.37841.29671.2961-0.13450.4197-0.51090.3216-0.0860.26930.3650.24390.20210.45620.08040.32960.3698-0.13570.4859-15.716820.3771-22.2651
100.6819-0.24780.24070.79160.04870.4477-0.1721-0.38670.39520.2207-0.31120.24330.0567-0.60220.29760.4695-0.0681-0.210.3401-0.20570.3805-45.042274.00337.7024
110.8673-0.3758-0.74520.5746-0.23220.04970.0468-0.29510.10690.3108-0.25160.2191-0.012-0.00070.10080.6526-0.35030.03570.504-0.13860.3619-39.306755.24729.364
12-6.0042-1.554-0.45664.38870.52522.0653-0.63290.1305-0.10590.43630.6832-1.66720.01670.9593-0.23760.1403-0.0462-0.25880.7162-0.16290.5344-53.117163.5848-24.4143
13-0.87430.21490.41835.6174-1.09853.422-0.32560.11560.15270.18270.29510.8366-0.2039-0.88180.10460.1097-0.2028-0.05361.2994-0.17110.2214-65.580651.0218-31.5623
142.025-0.06090.14641.4406-0.53581.8039-0.20760.44420.21920.0848-0.1931-0.4425-0.01590.08280.31210.2224-0.0974-0.17740.40290.01610.3095-34.615165.7272-16.5543
151.4045-0.44311.0437-0.3997-1.34173.0165-0.7625-0.30810.59970.7534-0.2974-0.0945-1.6061-0.31870.75411.0379-0.1269-0.16860.4159-0.27790.4358-39.228776.494919.6013
16-0.9551-0.53220.39420.66270.5441-0.50940.23140.53650.2279-0.0349-0.3643-0.4449-0.03390.35190.22430.5947-0.1358-0.06711.22990.65290.8745-25.13487.6885-44.8326
170.9110.4861-0.2680.5811-0.82391.55540.15430.03080.42220.7926-0.5052-0.3677-0.98490.26950.29480.9059-0.1079-0.39920.38650.09260.7365-37.926787.6513-8.3446
181.5739-0.3390.01381.5442-1.23291.955-0.23960.39830.57680.3282-0.1095-0.194-0.275-0.22710.27540.47540.068-0.31620.39120.13390.5246-45.477685.5739-22.2238
192.8212-2.2457-0.80022.02441.72682.6804-0.6301-0.77650.23730.28340.5944-0.01470.1431.2823-0.13910.6771-0.3149-0.07421.38380.02190.5269-8.174567.0257-13.7239
202.53770.7901-1.12070.5236-1.82193.65610.24720.4764-0.33320.1987-0.3737-0.0718-0.23551.00260.1190.27060.10110.16541.09260.03620.28574.443240.6714-36.4704
210.6354-0.30350.69971.40690.27870.4836-0.06480.46490.5454-0.0225-0.1621-0.1563-0.08660.46840.13430.096-0.14540.15110.99990.38040.3449-6.12260.6558-39.1797
222.6386-2.16690.7571.9244-1.44012.536-0.6489-0.5606-0.24250.46150.45020.0134-0.2254-1.1381-0.00010.7379-0.32050.06991.4005-0.08180.6039-53.046138.9897-13.7299
231.14720.47090.6160.59741.45873.01280.30550.49870.23450.1179-0.57760.16070.1849-1.14670.23210.28750.0548-0.16181.1071-0.06660.3155-65.646665.3416-36.4836
240.8331-0.3104-0.691.4069-0.14490.3468-0.03760.5436-0.4798-0.0008-0.14480.07640.0043-0.3990.11180.1657-0.1487-0.12431.0731-0.37520.3974-55.087345.354-39.1883
252.16390.2933-0.08021.9534-0.54831.13260.13851.5846-0.37470.0815-0.53140.75980.0407-0.53150.39460.1798-0.0310.12081.0131-0.15620.4291-20.018740.8453-37.2772
260.1556-0.1772-0.91733.66520.4451.08650.07291.4030.4657-0.0508-0.3767-0.806-0.06820.38420.29270.1782-0.0312-0.12781.00260.14270.3938-41.216665.1453-37.2881
27-6.36983.7091-3.93480.32991.84423.4482-0.0133-0.27150.99470.13360.64150.547-0.00130.1782-0.35220.57580.39120.09980.95630.11670.7615-38.941955.0877-37.5558
28-6.90097.6805-5.4386-1.43484.34877.28290.77620.3685-0.1470.12620.6488-1.19560.53410.7875-1.25630.35430.3538-0.07240.96550.10230.8344-22.330350.8088-37.5312
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain A and resseq 343:382A343 - 382
2X-RAY DIFFRACTION2chain A and resseq 383:429A383 - 429
3X-RAY DIFFRACTION3chain A and resseq 18:30A18 - 30
4X-RAY DIFFRACTION4chain A and resseq 2:17A2 - 17
5X-RAY DIFFRACTION5chain A and resseq 31:154A31 - 154
6X-RAY DIFFRACTION6chain A and resseq 430:455A430 - 455
7X-RAY DIFFRACTION7chain A and resseq 239:322A239 - 322
8X-RAY DIFFRACTION8chain A and resseq 456:482A456 - 482
9X-RAY DIFFRACTION9chain A and not (resseq 343:382 or resseq 383:429 or resseq 31:154 or resseq 430:455 or resseq 239:322 or resseq 2:17 or resseq 18:30 or resseq 456:482) and not resname HOHA0
10X-RAY DIFFRACTION10chain B and resseq 343:382B343 - 382
11X-RAY DIFFRACTION11chain B and resseq 383:429B383 - 429
12X-RAY DIFFRACTION12chain B and resseq 18:30B18 - 30
13X-RAY DIFFRACTION13chain B and resseq 2:17B2 - 17
14X-RAY DIFFRACTION14chain B and resseq 31:154B31 - 154
15X-RAY DIFFRACTION15chain B and resseq 430:455B430 - 455
16X-RAY DIFFRACTION16chain B and resseq 239:322B239 - 322
17X-RAY DIFFRACTION17chain B and resseq 456:482B456 - 482
18X-RAY DIFFRACTION18chain B and not (resseq 343:382 or resseq 383:429 or resseq 31:154 or resseq 430:455 or resseq 239:322 or resseq 2:17 or resseq 18:30 or resseq 456:482) and not resname HOHB0
19X-RAY DIFFRACTION19chain C and resseq 539:581C539 - 581
20X-RAY DIFFRACTION20chain C and resseq 610:634C610 - 634
21X-RAY DIFFRACTION21chain C and not (resseq 539:581 or resseq 610:634)C0
22X-RAY DIFFRACTION22chain D and resseq 539:581D539 - 581
23X-RAY DIFFRACTION23chain D and resseq 610:634D610 - 634
24X-RAY DIFFRACTION24chain D and not (resseq 539:581 or resseq 610:634) and not resname HOHD0
25X-RAY DIFFRACTION25(chain E or chain F) and not resid 0E9 - 15
26X-RAY DIFFRACTION26(chain G or chain H) and not resid 0G9 - 15
27X-RAY DIFFRACTION27chain F and resid 0F0
28X-RAY DIFFRACTION28chain H and resid 0H0

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