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- PDB-9kgt: Crystal structure of topoisomerase IV from Klebsiella pneumoniae ... -

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Basic information

Entry
Database: PDB / ID: 9kgt
TitleCrystal structure of topoisomerase IV from Klebsiella pneumoniae in complex with DNA and BWC0977, a dual-targeting broad-spectrum novel bacterial topoisomerase inhibitor.
Components
  • DNA (5'-D(P*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*TP*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
  • DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
KeywordsISOMERASE/DNA/ISOMERASE INHIBITOR / DNA-TOPOISOMERASE / GYRASE / PARC PARE ISOMERASE-DNA-ISOMERASE INHIBITOR COMPLEX / NBTIs / ISOMERASE-DNA-ISOMERASE INHIBITOR complex
Function / homology
Function and homology information


DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) complex / DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity / DNA topoisomerase (ATP-hydrolysing) / extrinsic component of plasma membrane / DNA topological change / chromosome segregation / chromosome / DNA binding / ATP binding / cytoplasm
Similarity search - Function
DNA topoisomerase IV, subunit A, Gram-negative / DNA topoisomerase IV, subunit B, Gram-negative / DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat / DNA gyrase/topoisomerase IV, subunit A, C-terminal / : / DNA gyrase C-terminal domain, beta-propeller / Histidine kinase/HSP90-like ATPase / DNA gyrase B subunit, C-terminal / DNA gyrase B subunit, carboxyl terminus / Topoisomerase (Topo) IIA-type catalytic domain profile. ...DNA topoisomerase IV, subunit A, Gram-negative / DNA topoisomerase IV, subunit B, Gram-negative / DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat / DNA gyrase/topoisomerase IV, subunit A, C-terminal / : / DNA gyrase C-terminal domain, beta-propeller / Histidine kinase/HSP90-like ATPase / DNA gyrase B subunit, C-terminal / DNA gyrase B subunit, carboxyl terminus / Topoisomerase (Topo) IIA-type catalytic domain profile. / 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 superfamily / Ribosomal protein S5 domain 2-type fold, subgroup / Ribosomal protein S5 domain 2-type fold
Similarity search - Domain/homology
: / DNA / DNA (> 10) / DNA topoisomerase 4 subunit A / DNA topoisomerase 4 subunit B
Similarity search - Component
Biological speciesKlebsiella pneumoniae subsp. pneumoniae MGH 78578 (bacteria)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.05 Å
AuthorsMurakami, S. / Okada, U. / Yamashita, E. / Aoki, M. / Hameed, S. / Katagihallimath, N. / Balasubramanian, V. / Ramachandran, V. / Datta, S.
Funding support Japan, 1items
OrganizationGrant numberCountry
Japan Society for the Promotion of Science (JSPS) Japan
CitationJournal: To Be Published
Title: Crystal structure of topoisomerase IV from Klebsiella pneumoniae in complex with DNA and BWC0977, a dual-targeting broad-spectrum novel bacterial topoisomerase inhibitor.
Authors: Murakami, S.
History
DepositionNov 9, 2024Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Nov 12, 2025Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
B: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
C: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
D: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
E: DNA (5'-D(P*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*TP*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
F: DNA (5'-D(P*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*TP*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
G: DNA (5'-D(P*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*TP*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
H: DNA (5'-D(P*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*TP*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)365,45010
Polymers364,5138
Non-polymers9372
Water95553
1
A: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
C: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
E: DNA (5'-D(P*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*TP*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
F: DNA (5'-D(P*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*TP*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)182,7255
Polymers182,2574
Non-polymers4681
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
D: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
G: DNA (5'-D(P*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*TP*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
H: DNA (5'-D(P*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*TP*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)182,7255
Polymers182,2574
Non-polymers4681
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)95.444, 163.265, 145.842
Angle α, β, γ (deg.)90.000, 94.548, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 400 through 631 or resid 1001 through 1485))
d_2ens_1(chain "B" and resid 400 through 1485)
d_3ens_1(chain "C" and resid 400 through 1485)
d_4ens_1(chain "D" and (resid 400 through 631 or resid 1001 through 1485))
d_1ens_2(chain "E" and resid 4 through 23)
d_2ens_2(chain "F" and (resid 4 through 6 or (resid 7...
d_3ens_2(chain "G" and (resid 4 through 6 or (resid 7...
d_4ens_2(chain "H" and (resid 4 through 6 or (resid 7...
d_1ens_3chain "I"
d_2ens_3chain "J"

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
d_11ens_1GLYGLYVALVALAA400 - 6315 - 236
d_12ens_1METMETGLUGLUAA1001 - 1485239 - 723
d_21ens_1GLYGLYGLUGLUBB400 - 14855 - 723
d_31ens_1GLYGLYGLUGLUCC400 - 14855 - 723
d_41ens_1GLYGLYVALVALDD400 - 6315 - 236
d_42ens_1METMETGLUGLUDD1001 - 1485239 - 723
d_11ens_2DCDCDGDGEE4 - 54 - 5
d_21ens_2DCDCDGDGFF4 - 54 - 5
d_31ens_2DCDCDGDGGG4 - 54 - 5
d_41ens_2DCDCDGDGHH4 - 54 - 5
d_11ens_3A1L5VA1L5VA1L5VA1L5VFI101
d_21ens_3A1L5VA1L5VA1L5VA1L5VHJ101

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(0.496969246185, -0.0311761743461, -0.867207941903), (-0.0350464437721, -0.999260155484, 0.0158394583558), (-0.867060156578, 0.0225208306955, -0.497694180255)102.96648875, 31.1199140355, 176.41712675
2given(-0.898350324895, -0.00387566048897, 0.439262646963), (-0.0056325626752, -0.999777244811, -0.0203404767888), (0.439243631711, -0.0207470483216, 0.898128382798)18.7974074328, 3.75433792392, -4.40214248161
3given(-0.828305866736, 0.0645141838624, -0.55654946879), (0.0599316041615, 0.997851367388, 0.0264735986275), (0.557061571061, -0.011426665403, -0.830392580269)115.96190936, 24.9791540887, 162.981286875
4given(-0.898754202639, -0.0035004742489, 0.438438855394), (-3.27330161383E-5, -0.999967591319, -0.00805079133736), (0.438452827756, -0.00725003397515, 0.898724960619)18.6930765324, 1.55413481408, -4.29091311753
5given(0.502389958669, -0.0311590298197, -0.864079535859), (-0.0336328128392, -0.999298368942, 0.016480404446), (-0.863986784233, 0.0207818355992, -0.503085432089)102.464760278, 30.869385533, 177.211199092
6given(-0.830096904949, 0.040980217456, -0.55611127499), (0.0396814603466, 0.999108711188, 0.0143932252215), (0.556205456732, -0.0101195357982, -0.830983203739)115.483080577, 27.6356553588, 163.193162832
7given(0.465481670601, 0.019561321019, -0.884841324224), (-0.0186053660395, -0.999318531368, -0.0318796677848), (-0.884861941033, 0.0313021977427, -0.464800513906)107.293654885, 37.598404697, 172.192003432

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Components

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


Mass: 83143.094 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Details: ParE (A6TE19, residues 400-631) and ParC (A6TE12, residues 1-488) are fused by a linker dipeptide (ES). The N-terminal MGSS and C-terminal LE are offcuts derived from the restriction enzyme ...Details: ParE (A6TE19, residues 400-631) and ParC (A6TE12, residues 1-488) are fused by a linker dipeptide (ES). The N-terminal MGSS and C-terminal LE are offcuts derived from the restriction enzyme cleavage during cloning, respectively. The six histidine residues at the C-terminus are a His-tag for protein purification.
Source: (gene. exp.) Klebsiella pneumoniae subsp. pneumoniae MGH 78578 (bacteria)
Gene: parE, KPN_03444, parC, KPN_03437 / Production host: Escherichia coli (E. coli)
References: UniProt: A6TE19, UniProt: A6TE12, DNA topoisomerase (ATP-hydrolysing)
#2: DNA chain
DNA (5'-D(P*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*TP*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')


Mass: 7985.189 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: Chemical ChemComp-A1L5V / 6-[(5S)-5-[[[2-(7-Fluoro-1,2-dihydro-1-methyl-2-oxo-8-quinolinyl)ethyl]amino]methyl]-2-oxo-3-oxazolidinyl]-2H-pyrazino[2,3-b]-1,4-oxazin-3(4H)-one / BWC0977


Mass: 468.438 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C22H21FN6O5 / Feature type: SUBJECT OF INVESTIGATION
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 53 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY
Has protein modificationN
Nonpolymer detailsCAS number of ligand A1L5V is 2254567-00-3.

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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: 3.11 Å3/Da / Density % sol: 60.42 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8
Details: 17% polyethylene glycol 3350, 0.1M BIS-Tris Propane pH 8.5, 0.1M Sodium bromide

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SPring-8 / Beamline: BL44XU / Wavelength: 0.9 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jan 23, 2024 / Details: 2024-01-23
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9 Å / Relative weight: 1
ReflectionResolution: 3.05→48.46 Å / Num. obs: 84963 / % possible obs: 99.9 % / Redundancy: 7.33 % / Biso Wilson estimate: 110.15 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.096 / Net I/σ(I): 11
Reflection shellResolution: 3.05→3.1 Å / Redundancy: 7.08 % / Num. unique obs: 29734 / CC1/2: 0.574 / Rrim(I) all: 1.824 / % possible all: 98.99

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Processing

Software
NameVersionClassification
PHENIX1.19.2_4158refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.05→46.46 Å / SU ML: 0.5036 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 31.9144
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2686 4286 5.05 %
Rwork0.2233 80589 -
obs0.2255 84875 99.84 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 149.91 Å2
Refinement stepCycle: LAST / Resolution: 3.05→46.46 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms22934 1885 68 53 24940
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002325486
X-RAY DIFFRACTIONf_angle_d0.5534801
X-RAY DIFFRACTIONf_chiral_restr0.03793911
X-RAY DIFFRACTIONf_plane_restr0.00384220
X-RAY DIFFRACTIONf_dihedral_angle_d14.72384096
Refine LS restraints NCS
Ens-IDDom-IDAsym-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AAX-RAY DIFFRACTIONTorsion NCS1.70723533999
ens_1d_3AAX-RAY DIFFRACTIONTorsion NCS2.1516293006
ens_1d_4AAX-RAY DIFFRACTIONTorsion NCS2.2324464305
ens_2d_2EEX-RAY DIFFRACTIONTorsion NCS0.50968483215
ens_2d_3EEX-RAY DIFFRACTIONTorsion NCS0.265258049584
ens_2d_4EEX-RAY DIFFRACTIONTorsion NCS0.51093017787
ens_3d_2IFX-RAY DIFFRACTIONTorsion NCS0.379120706068
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.05-3.080.42741210.40342714X-RAY DIFFRACTION99.33
3.08-3.120.39741450.36392633X-RAY DIFFRACTION99.93
3.12-3.160.40531420.33662677X-RAY DIFFRACTION99.82
3.16-3.20.35281500.32612667X-RAY DIFFRACTION99.93
3.2-3.240.35331480.30952666X-RAY DIFFRACTION99.82
3.24-3.280.32451440.29942708X-RAY DIFFRACTION99.86
3.28-3.330.34131320.29762666X-RAY DIFFRACTION99.96
3.33-3.380.34341460.29852671X-RAY DIFFRACTION99.72
3.38-3.430.41411530.29172669X-RAY DIFFRACTION99.93
3.43-3.490.32131530.28512648X-RAY DIFFRACTION99.89
3.49-3.550.27241330.25662731X-RAY DIFFRACTION99.86
3.55-3.610.29391610.24822626X-RAY DIFFRACTION99.86
3.61-3.680.31251290.24462690X-RAY DIFFRACTION99.82
3.68-3.760.30481750.24382655X-RAY DIFFRACTION99.82
3.76-3.840.281450.23572704X-RAY DIFFRACTION99.82
3.84-3.930.31171440.22762681X-RAY DIFFRACTION99.93
3.93-4.030.2821200.23492686X-RAY DIFFRACTION99.82
4.03-4.130.30661550.23132669X-RAY DIFFRACTION99.82
4.13-4.260.22141090.20712709X-RAY DIFFRACTION99.93
4.26-4.390.24331490.2042698X-RAY DIFFRACTION99.86
4.39-4.550.21641460.1972689X-RAY DIFFRACTION99.89
4.55-4.730.24951640.19452651X-RAY DIFFRACTION99.96
4.73-4.950.24491510.20632684X-RAY DIFFRACTION99.96
4.95-5.210.30131350.20732696X-RAY DIFFRACTION100
5.21-5.530.26231490.22942685X-RAY DIFFRACTION99.93
5.53-5.960.30621320.24882731X-RAY DIFFRACTION99.97
5.96-6.560.31031210.23652709X-RAY DIFFRACTION99.96
6.56-7.50.27981420.22372710X-RAY DIFFRACTION99.96
7.51-9.440.20911550.17652720X-RAY DIFFRACTION99.97
9.44-46.460.20891370.18912746X-RAY DIFFRACTION99.04
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)
12.886067942610.236416121128-1.283852209380.180782297503-0.2987806663081.988380944560.0904316905920.0440436370270.9905310832111.2202739070.2011351896530.540261666729-1.61631660564-0.476232598190.4419180613732.62461458161-0.1110331887470.4359095953151.07001352328-0.09138060248321.1281012146730.982287637822.584531242156.853700414
20.3061367932270.382199162052-0.3821121831871.41220755819-1.239801764412.679771504690.110948825805-0.0399647303306-0.03262253125830.2532333480680.503427349470.411162731463-0.211774410163-0.8302306537650.1825850963870.7771233547720.1081897326780.08125447998130.938070131510.2521225228571.0316577018619.9652123031-10.7543912366138.885651475
30.4568807979950.72107354032-0.4195165234562.770729864320.3248450636221.34666252198-0.2407450067611.35384064278-0.673677899809-0.7586944672420.245807739480.03297133854580.134658979192-0.3473954298450.009316073444480.939979606678-0.264811761795-0.1144545125891.19566574129-0.1619433813531.17444759494-21.44753556810.8712407664.3926488513
40.05592415067330.05693428559980.003669297650780.187119274957-0.1585735581570.137631858613-2.09013300356-0.0898558809166-0.3769812086160.6671680456161.364124831830.0325277802411-0.144622367459-0.908604875074-0.003073104560851.858627760140.0967308923991-0.2785663918731.7482212430.2154067378781.97390306062-0.3949806126097.2914223522781.2535136193
51.257212810170.6075251176290.8363213742770.4576478792480.2110572372010.9102808729730.0619831914134-0.610788428108-0.5688724735660.3796109941880.1786395794480.4021381209760.483617158263-0.7276860768780.08048922148040.809071169138-0.261831285184-0.05998186694341.108058706260.1575004116451.53665771441-23.58784157110.525587392480.5277229563
61.08926221706-0.4888595694280.3505865813331.314481559830.05645561843881.11938725599-0.26404078814-0.296238026318-0.0041226472896-0.2121084827650.2954832788780.2313497966-0.152455740939-0.3251676661147.96087170029E-50.795607396790.0621556473619-0.03709120482220.8362334985990.1365251261180.81701937844-15.252661802145.229644476682.3634553891
71.83645309812-0.1394157068760.5902909033130.117295032830.09498353549470.422130931625-0.222404660001-0.940730690103-0.04538493674150.1503020090740.3148234035640.0367450728054-0.165129195168-0.456946135793-0.0001784997161611.058696445360.150515786661-0.0226103574221.13040346878-0.01534587957730.9985831942599.7774856159539.1425109073105.236235592
81.76655848763-0.7169819048350.02335094598623.39181994784-0.9187961586960.518536510751-0.110987150063-0.721923003262-1.456262077830.0794803499549-0.185317128638-0.5791912391580.3615436948820.904648692806-0.6904008518891.022861099420.0677204233203-0.2388063601781.903772242120.5803690048971.5943279240660.0860961117-21.7602525658149.733300023
91.49243779286-0.0774964858471-0.03584821809390.885788944094-0.9935077164780.6320007639330.044261189912-0.3529399913810.02338562000040.278111523278-0.284983643145-0.315025076668-0.5624147781911.1022594562-0.4137103935930.791416025116-0.456882621315-0.169883714511.119608875920.04202534021720.8771708458661.643689864111.2753030069129.085718317
101.334082537520.1661585656380.3689904212410.9513146907290.5203216423130.3286758294070.2174432373480.3772824919890.5588772456360.06152678300950.4014795376490.581190456246-0.627201320818-0.1792493807590.06669392857762.162131512230.375365179994-0.02301862721011.780863269430.5001527453991.18927134136-5.7577652871552.106983336246.5790189061
110.615398247371-0.552432633446-0.6405344668110.6145631411690.6610806027750.7004178560410.2930643273260.1929131264890.495826458565-0.2017143678990.0603616219924-1.18529442725-0.5537676788170.7310054959010.0003207890147142.56188899089-0.0351946829822-0.1301523350761.947045600720.2159334097952.2148725129813.423684330855.89189688959.0371383318
121.54690057494-1.3730965687-0.5420935252421.197557579990.3135449812870.5569803094830.4128747865690.9125575866440.171400040941-0.874990709332-0.2943022859350.0391736496309-0.379935005689-0.2344612013470.1912082975171.48066192753-0.1208796548260.04169205377171.296633767990.1101733219350.9228178937911.704182025136.97484067655.0853212515
130.839767114291-0.472363704404-0.7259502901780.8085568215030.1487954377440.780193549441-0.1807472149961.09256556802-0.157329428491-0.465653016619-0.02609785778170.137878896617-0.1338133505030.191945514588-0.8438414822581.17607067612-0.170377209570.08254017857791.21971999952-0.3053527213560.94315935440425.403125019716.808502811459.2958827747
140.104843905774-0.004792327161410.0906479971710.0202577618506-0.006688041201780.108763157991-0.0698350755907-0.6453216946631.239298882330.9972542378190.07086178348091.31140505521-0.1279214362130.303170923352-0.001007329107633.85284673346-0.7425036672810.2747988589333.335403945360.003247963926891.9794438888420.6002206032-5.23686943192175.807133341
150.531932957465-0.260411565507-0.2388093252420.1269354472520.1122483416890.1065057790590.0822406512555-1.928445782080.3958538031570.980316534053-0.30064993227-1.81816803315-0.5343461013150.9149611508110.3703682601711.72222610040.1834198650360.09628723400271.294762389460.3502782343311.0602425549127.2684866545-4.02573328758156.060355699
160.1377819887710.001918254887730.0819104948140.1952757441840.235580770040.3174883163270.414599443226-0.573086369659-0.4423135424010.3988083333130.537076186101-0.476002625826-0.3854429480990.4091559990440.1555428065722.02214915531-0.232043583166-0.4388426764831.38482709651-0.03395903491670.97298771964242.8269032815.35426295588156.356635799
170.7154201520750.191201084729-0.6399622910110.95294341919-0.2808616872730.6900524061380.725418472037-1.466735465921.29459485861.77989156354-0.241520643056-0.321193568593-1.941636461231.584703669770.06146152971892.1463863333-0.611230783027-0.4864792095662.994476871750.3563162906322.1349254506770.25274349562.2365838955153.207455565
180.173510388333-0.817811276293-0.09997784471093.852647668110.4558515728840.0566048149731-1.29073388167-1.263995930070.08262553841320.943853971631.108240890981.46310608751.584589173190.03887030646540.3098893560912.55339753806-0.625665678631-0.2841714597324.61063866529-0.4066904712151.6662661619970.3058781246.50650672331157.675869641
190.273353135202-0.139433197791-0.2511636644730.1809306870480.2030577941430.290318223223-0.789637187436-1.25112874456-0.2236273741170.5235522700740.765150391059-0.559783426442-0.8449660730121.238249046270.01502544132891.5251661991-0.413976496572-0.6151042889582.212174632450.6393522881141.6583069677157.9086373429-1.7645759449147.094217494
200.0770127731727-0.0103525773933-0.05102400007160.01364147187710.01799603350880.0282746007202-1.69247989920.786141645998-1.04858988709-0.2573678132360.393772114436-1.08102739586-0.7151339359940.5429976642440.002423353263522.4748408341-0.3474728047980.02620549418983.73801505980.9276370810642.7532914434940.8007258642-1.10191462397160.645050071
214.067463175621.016704390092.288513136721.852038937661.625991393581.977834424550.29293958409-0.813785511282-1.885984315191.953494747291.34125825153-0.3981776587520.249741605769-1.180794264330.6688602563933.447842081520.5166178034180.4380516627071.654210081350.4115645354931.702349895119.8948561816-5.46947009045167.197587583
220.0823556110255-0.03513396670220.140123859247-0.00985982389416-0.0243217746760.166588733555-0.5305764427712.368003937910.175121955626-0.574221647759-0.08536436235461.51995977516-0.324105208304-1.21365957216-0.03209088022261.13419973892-0.0423688462171-0.3865372826411.870887234920.2344133995621.85846147722-25.431634055735.930826207772.8662013215
230.819948475222-0.2390611092340.06395604076350.413761011083-0.370609123460.403125991031-0.844559844867-0.0543679389725-2.00564964151-0.2017115086910.03054021782370.7450205853081.72716610408-1.13734374131-0.007479886881972.766781201410.288696531502-0.01057702962012.73093821924-0.0672026071681.687672116380.095490623817929.107113974646.7868259451
240.1275590034530.1188552861350.09067222471950.1176107909790.05611251451340.08261807650560.7258029203470.9578174166310.8891593805910.288275660763-0.2159542584142.11703693342-0.610474869377-1.52707583879-0.0005176134738312.69252083781-0.497417879784-0.278618565973.26388514018-0.3115954063741.673519315922.8805556942524.363514170541.364995082
250.0829004549630.03594818118030.03598789163640.04846452786320.03957650525460.0320134077326-0.461555704051.593336299260.5063279009390.9582661366980.08855268952821.477886579880.0301259376094-2.102693238320.0009234959667751.75168771337-0.0607655499032-0.1334320678182.01248111645-0.1265575737481.598099549671.78525052735.49909658854.8595957471
260.7733521866411.41507796255-1.05049631034.31508534830.9367647216395.942530820051.259792483551.256995235120.5867143635490.649574666406-0.472464992425-0.02875057641070.4174441820280.05211666835310.4067218402970.8451883049380.1337540763740.07227412173211.835456889520.602372075591.43072466091-19.367150979231.346954034864.05614177
270.1084080175120.1446254969540.0545276611580.1880443814530.06615137667090.242175308745-0.2439428326180.3587739950250.808064930962-1.493181427560.85874620891.27415578509-1.58301819593-1.46971409989-0.002425288923321.588961013920.139143683018-0.3670468200781.925717415390.4539336981932.47742615035-31.918149286139.107767939477.7395849748
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 400 through 1006 )AA400 - 10061 - 239
22chain 'A' and (resid 1007 through 1492 )AA1007 - 1492240 - 725
33chain 'B' and (resid 400 through 533 )BB400 - 5331 - 134
44chain 'B' and (resid 534 through 571 )BB534 - 571135 - 172
55chain 'B' and (resid 572 through 1006 )BB572 - 1006173 - 238
66chain 'B' and (resid 1007 through 1342 )BB1007 - 1342239 - 574
77chain 'B' and (resid 1343 through 1493 )BB1343 - 1493575 - 725
88chain 'C' and (resid 400 through 1006 )CC400 - 10061 - 238
99chain 'C' and (resid 1007 through 1490 )CC1007 - 1490239 - 722
1010chain 'D' and (resid 400 through 509 )DD400 - 5091 - 110
1111chain 'D' and (resid 510 through 561 )DD510 - 561111 - 162
1212chain 'D' and (resid 562 through 1133 )DD562 - 1133163 - 366
1313chain 'D' and (resid 1134 through 1485 )DD1134 - 1485367 - 718
1414chain 'E' and (resid 1 through 5 )EE1 - 5
1515chain 'E' and (resid 6 through 10 )EE6 - 10
1616chain 'E' and (resid 11 through 15 )EE11 - 15
1717chain 'E' and (resid 16 through 24 )EE16 - 24
1818chain 'F' and (resid 3 through 7 )FF3 - 7
1919chain 'F' and (resid 8 through 12 )FF8 - 12
2020chain 'F' and (resid 13 through 17 )FF13 - 17
2121chain 'F' and (resid 18 through 26 )FF18 - 26
2222chain 'G' and (resid 2 through 11 )GG2 - 11
2323chain 'G' and (resid 12 through 23 )GG12 - 23
2424chain 'H' and (resid 4 through 8 )HH4 - 8
2525chain 'H' and (resid 9 through 13 )HH9 - 13
2626chain 'H' and (resid 14 through 18 )HH14 - 18
2727chain 'H' and (resid 19 through 25 )HH19 - 25

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