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- PDB-6waa: K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA an... -

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Basic information

Entry
Database: PDB / ID: 6waa
TitleK. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and compound 34 (7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one)
Components
  • DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
  • DNA (5'-D(*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*T)-3')
  • DNA topoisomerase 4 subunit B,DNA topoisomerase (ATP-hydrolyzing) chimera
KeywordsISOMERASE/DNA/ISOMERASE INHIBITOR / DNA-Topoisomerase / ISOMERASE-DNA-ISOMERASE INHIBITOR complex
Function / homology
Function and homology information


Isomerases; Other isomerases; Sole sub-subclass for isomerases that do not belong in the other subclasses / DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) complex / DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity / DNA negative supercoiling activity / DNA topoisomerase (ATP-hydrolysing) / extrinsic component of plasma membrane / DNA topological change / chromosome segregation / chromosome / DNA binding ...Isomerases; Other isomerases; Sole sub-subclass for isomerases that do not belong in the other subclasses / DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) complex / DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity / DNA negative supercoiling 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 / 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 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 / 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/HSP90-like ATPase / 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
Chem-TNJ / DNA / DNA (> 10) / Topoisomerase IV subunit A / DNA topoisomerase 4 subunit B / DNA topoisomerase 4 subunit A
Similarity search - Component
Biological speciesKlebsiella pneumoniae 342 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.2 Å
AuthorsNoeske, J. / Shu, W. / Bellamacina, C.
CitationJournal: J.Med.Chem. / Year: 2020
Title: Topoisomerase Inhibitors Addressing Fluoroquinolone Resistance in Gram-Negative Bacteria.
Authors: Skepper, C.K. / Armstrong, D. / Balibar, C.J. / Bauer, D. / Bellamacina, C. / Benton, B.M. / Bussiere, D. / De Pascale, G. / De Vicente, J. / Dean, C.R. / Dhumale, B. / Fisher, L.M. / ...Authors: Skepper, C.K. / Armstrong, D. / Balibar, C.J. / Bauer, D. / Bellamacina, C. / Benton, B.M. / Bussiere, D. / De Pascale, G. / De Vicente, J. / Dean, C.R. / Dhumale, B. / Fisher, L.M. / Fuller, J. / Fulsunder, M. / Holder, L.M. / Hu, C. / Kantariya, B. / Lapointe, G. / Leeds, J.A. / Li, X. / Lu, P. / Lvov, A. / Ma, S. / Madhavan, S. / Malekar, S. / McKenney, D. / Mergo, W. / Metzger, L. / Moser, H.E. / Mutnick, D. / Noeske, J. / Osborne, C. / Patel, A. / Patel, D. / Patel, T. / Prajapati, K. / Prosen, K.R. / Reck, F. / Richie, D.L. / Rico, A. / Sanderson, M.R. / Satasia, S. / Sawyer, W.S. / Selvarajah, J. / Shah, N. / Shanghavi, K. / Shu, W. / Thompson, K.V. / Traebert, M. / Vala, A. / Vala, L. / Veselkov, D.A. / Vo, J. / Wang, M. / Widya, M. / Williams, S.L. / Xu, Y. / Yue, Q. / Zang, R. / Zhou, B. / Rivkin, A.
History
DepositionMar 24, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 15, 2020Provider: repository / Type: Initial release
Revision 1.1Aug 5, 2020Group: Database references / Derived calculations
Category: citation / citation_author ...citation / citation_author / struct_conn / struct_conn_type
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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 / _struct_conn.ptnr2_label_seq_id / _struct_conn_type.id
Revision 1.2Oct 18, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.3Nov 15, 2023Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2
Revision 1.4Dec 25, 2024Group: Advisory / Derived calculations / Structure summary
Category: pdbx_entry_details / pdbx_modification_feature ...pdbx_entry_details / pdbx_modification_feature / pdbx_unobs_or_zero_occ_atoms / pdbx_validate_close_contact / struct_conn
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
B: DNA topoisomerase 4 subunit B,DNA topoisomerase (ATP-hydrolyzing) chimera
D: DNA topoisomerase 4 subunit B,DNA topoisomerase (ATP-hydrolyzing) chimera
F: DNA topoisomerase 4 subunit B,DNA topoisomerase (ATP-hydrolyzing) chimera
H: DNA topoisomerase 4 subunit B,DNA topoisomerase (ATP-hydrolyzing) chimera
I: DNA (5'-D(*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*T)-3')
J: DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
K: DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
L: DNA (5'-D(*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*T)-3')
M: DNA (5'-D(*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*T)-3')
N: DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
O: DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
P: DNA (5'-D(*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*T)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)371,36835
Polymers368,87912
Non-polymers2,48923
Water18010
1
B: DNA topoisomerase 4 subunit B,DNA topoisomerase (ATP-hydrolyzing) chimera
D: DNA topoisomerase 4 subunit B,DNA topoisomerase (ATP-hydrolyzing) chimera
I: DNA (5'-D(*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*T)-3')
J: DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
K: DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
L: DNA (5'-D(*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*T)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)185,67217
Polymers184,4396
Non-polymers1,23211
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area16020 Å2
ΔGint-147 kcal/mol
Surface area61970 Å2
MethodPISA
2
F: DNA topoisomerase 4 subunit B,DNA topoisomerase (ATP-hydrolyzing) chimera
H: DNA topoisomerase 4 subunit B,DNA topoisomerase (ATP-hydrolyzing) chimera
M: DNA (5'-D(*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*T)-3')
N: DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
O: DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')
P: DNA (5'-D(*TP*TP*AP*CP*GP*TP*TP*GP*TP*AP*T)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)185,69618
Polymers184,4396
Non-polymers1,25712
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area16550 Å2
ΔGint-149 kcal/mol
Surface area62140 Å2
MethodPISA
Unit cell
Length a, b, c (Å)94.590, 157.481, 144.060
Angle α, β, γ (deg.)90.00, 94.93, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection details
111(CHAIN B AND ((RESID 400 THROUGH 404 AND (NAME N...
211(CHAIN D AND (RESID 400 THROUGH 407 OR (RESID 408...
311(CHAIN F AND ((RESID 400 THROUGH 404 AND (NAME N...
411(CHAIN D AND ((RESID 400 THROUGH 404 AND (NAME N...

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Components

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Protein , 1 types, 4 molecules BDFH

#1: Protein
DNA topoisomerase 4 subunit B,DNA topoisomerase (ATP-hydrolyzing) chimera / Topoisomerase IV subunit B


Mass: 84279.477 Da / Num. of mol.: 4
Fragment: parE CTD (UNP residues 390-631) + EF linker + parC NTD (UNP residues 1-490) + LEHHHHHH
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Klebsiella pneumoniae 342 (bacteria) / Strain: 342 / Gene: parE, NCTC5052_03997, parC_1, NCTC5047_02751 / Production host: Escherichia coli (E. coli)
References: UniProt: A0A377Y395, UniProt: A0A377XIN8, UniProt: B5XU60*PLUS, DNA topoisomerase (ATP-hydrolysing)

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DNA chain , 2 types, 8 molecules ILMPJKNO

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


Mass: 3354.206 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Klebsiella pneumoniae 342 (bacteria)
#3: DNA chain
DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3')


Mass: 4586.025 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Klebsiella pneumoniae 342 (bacteria)

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Non-polymers , 5 types, 33 molecules

#4: Chemical
ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL


Mass: 118.174 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#5: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: Mg
#6: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#7: Chemical
ChemComp-TNJ / 7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one


Mass: 360.401 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C19H22F2N4O
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 10 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.9 Å3/Da / Density % sol: 57.56 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop / pH: 5.5
Details: 20 mM magnesium chloride, 40 mM lithium chloride, 2 mM hexamine cobalt chloride, 40 mM sodium cacodylate trihydrate, pH 5.5, 30% MPD

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 5.0.2 / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Mar 16, 2016
RadiationMonochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.2→143.527 Å / Num. obs: 69233 / % possible obs: 99.8 % / Redundancy: 3.1 % / Rmerge(I) obs: 0.257 / Net I/σ(I): 4.7
Reflection shellResolution: 3.2→3.37 Å / Redundancy: 3.3 % / Rmerge(I) obs: 1.906 / Mean I/σ(I) obs: 0.8 / Num. unique obs: 10085 / Rsym value: 1.11 / % possible all: 99.8

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
SCALA3.3.22data scaling
PDB_EXTRACT3.25data extraction
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5EIX

5eix


Resolution: 3.2→82.08 Å / SU ML: 0.56 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 33.33
RfactorNum. reflection% reflection
Rfree0.301 3262 4.73 %
Rwork0.274 --
obs0.275 68999 99.5 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 94.2 Å2
Refinement stepCycle: LAST / Resolution: 3.2→82.08 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19363 1953 165 10 21491
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDType
11B7476X-RAY DIFFRACTIONPOSITIONAL
12D7476X-RAY DIFFRACTIONPOSITIONAL
13F7476X-RAY DIFFRACTIONPOSITIONAL
14D7476X-RAY DIFFRACTIONPOSITIONAL
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.2-3.250.45681360.40132731X-RAY DIFFRACTION96
3.25-3.30.39661450.37562827X-RAY DIFFRACTION99
3.3-3.350.34911500.35652865X-RAY DIFFRACTION99
3.35-3.410.4281430.3442818X-RAY DIFFRACTION99
3.41-3.470.37041390.3392821X-RAY DIFFRACTION100
3.47-3.540.3421320.32592878X-RAY DIFFRACTION100
3.54-3.610.31661410.32662866X-RAY DIFFRACTION100
3.61-3.690.33511230.31852869X-RAY DIFFRACTION99
3.69-3.780.34051440.30432845X-RAY DIFFRACTION99
3.78-3.870.30371490.29332817X-RAY DIFFRACTION99
3.87-3.970.29091370.28372874X-RAY DIFFRACTION100
3.97-4.090.30441480.2782869X-RAY DIFFRACTION100
4.09-4.220.29391370.24992846X-RAY DIFFRACTION100
4.22-4.370.26481440.24662888X-RAY DIFFRACTION100
4.37-4.550.27551450.24092848X-RAY DIFFRACTION100
4.55-4.760.31741460.23632888X-RAY DIFFRACTION100
4.76-5.010.27771230.25182869X-RAY DIFFRACTION100
5.01-5.320.2621520.26032863X-RAY DIFFRACTION100
5.32-5.730.33361390.28172875X-RAY DIFFRACTION100
5.73-6.310.32881600.28162892X-RAY DIFFRACTION100
6.31-7.220.3611510.28392853X-RAY DIFFRACTION100
7.22-9.10.2241390.22792898X-RAY DIFFRACTION100
9.1-82.080.23281390.22592937X-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)
13.793-0.62921.7020.5489-0.48540.9025-0.32721.08230.7749-0.61370.2067-0.133-0.3835-0.62690.12751.79960.1365-0.10231.05840.25020.5681-34.7944-11.1773-162.2829
22.24420.2655-0.87030.15540.49352.47920.0080.43050.8726-0.5781-0.161-0.2431-1.1591-0.36050.13821.34910.191-0.09050.62840.08580.7339-31.6936-5.5351-143.0267
32.7532-1.10630.812.4998-0.08741.0105-0.2646-0.3532-0.02560.13350.3104-0.2216-0.816-0.3343-0.07660.7268-0.02410.00180.43040.01480.3014-24.2471-32.7665-140.0192
41.00881.16691.89813.80032.47565.02120.09390.2836-0.318-0.12750.3571-0.1260.24920.5189-0.42720.38980.01470.04460.5023-0.1980.4964-14.6348-52.8094-154.3654
50.84060.5722-0.40030.3691-0.2085.32130.1345-0.2348-0.09350.16580.1998-0.011-0.269-0.0703-0.32250.75380.272-0.08870.5370.09130.4498-15.2972-36.5813-107.8886
63.88113.99581.96256.13430.75862.6838-0.4537-0.233-1.4691-0.59690.09330.27460.0503-0.89680.37140.7752-0.22170.16211.7849-0.24891.2916-53.6541-52.7182-158.4419
72.77650.5847-0.06332.3261-0.31190.6426-0.44250.6109-1.16910.10110.27841.28860.3978-0.91380.15290.8044-0.15270.24641.5017-0.13881.6886-63.0958-53.9005-145.4278
83.92980.4204-1.21381.28850.37760.6102-0.6884-0.45580.05870.12680.48950.177-0.5893-1.0030.16951.06290.60980.01091.44020.14010.5523-53.0765-24.7754-133.9887
90.77320.39130.3950.24930.11420.6065-0.619-0.25120.0313-0.0759-0.01980.0987-0.2859-0.91670.18651.0321.3297-0.10372.68960.60120.8625-63.6219-22.9981-119.4188
101.07930.2593-0.00610.17690.22960.6788-0.1271-0.5761-0.69840.8690.0614-0.91370.40260.3738-0.2180.97740.1513-0.71390.94180.1821.414716.6522-21.8495-67.2638
111.5107-0.0679-0.32722.4289-0.58211.96960.13040.0757-0.6177-0.2180.2822-0.09460.38960.0725-0.41010.46260.0167-0.24520.5636-0.19250.658610.7138-2.8259-81.5892
123.03281.09891.86833.31791.44333.6135-0.21880.46450.0049-0.02120.2063-0.1412-0.45620.51960.0070.3707-0.11140.03090.6503-0.13170.41925.670922.1704-83.4348
137.32561.0342.03450.55320.1851.8169-0.13140.5869-0.4734-0.12040.2018-0.0095-0.19780.2545-0.07210.49990.0025-0.11550.35350.00690.4254-14.00875.331-106.4498
141.76781.89130.9155.84182.16928.03130.687-0.97660.34150.5325-0.2094-0.2543-0.9340.2383-0.4290.8272-0.10050.08241.4113-0.48070.99865.067722.5078-49.8017
151.74870.68860.07626.10781.42333.1580.033-1.06730.090.580.17430.18360.1016-0.164-0.21530.41750.0376-0.11.17110.09460.5783-11.04011.6915-53.8906
160.91010.0350.020.887-0.19181.08710.2541-1.0263-0.38610.09590.11910.06180.236-0.1208-0.35780.64890.0236-0.1061.53450.5470.7885-27.9934-10.2519-59.0636
177.41842.1144.44686.6817-1.64884.0229-0.3171-0.60880.49340.2777-0.223-0.5569-0.4921.43760.53310.63530.1392-0.1981.1007-0.17590.555227.57162.6812-74.1688
183.532-1.6364-4.59792.35613.16187.51340.3102-2.1219-0.77570.96380.1906-0.30231.70711.1774-0.52781.2309-0.2374-0.22082.25810.24310.9657-0.3479-1.4552-42.9385
191.53691.12623.71495.80012.15849.0028-0.1286-1.139-0.02041.6140.3276-1.35910.25480.8661-0.09890.9974-0.0832-0.362.1340.07010.9006-2.8556-1.7045-42.1005
200.7389-0.3876-1.98181.6341-0.57177.25480.1977-0.42780.36080.43510.0818-0.3738-1.1929-0.072-0.12960.72970.0644-0.26541.111-0.28820.926326.55413.7916-71.3556
210.2582-0.05581.02620.4716-0.0624.00920.20252.1444-0.1037-1.9344-0.0145-0.46010.1922-0.1528-0.16121.2987-0.04710.06471.2574-0.12430.5104-24.3934-34.2389-158.22
225.84043.9518-0.73965.52231.80571.9842-0.9981.15030.996-1.72480.43311.2344-1.0799-1.14090.54151.24270.1405-0.16452.20240.05811.0671-65.6481-29.0967-153.8086
233.8643-0.42563.07568.81343.9284.5138-0.68392.08820.1984-2.08730.70461.586-0.8703-0.90140.10661.1956-0.0243-0.20692.62630.39171.1342-67.3215-30.3203-151.4912
244.90980.4333-2.15750.1322-0.22251.3329-0.30570.369-1.3387-0.49930.22830.16380.7782-0.88230.0951.2157-0.08470.02451.0628-0.05860.6274-25.8633-34.583-160.1719
255.0027-2.5363-0.23923.08380.77540.61510.0328-0.6242-0.44780.44720.05250.08090.2964-0.1403-0.06961.0782-0.14690.15841.11530.19460.5146-36.7229-28.3614-154.8442
265.7284-1.8847-1.00127.9792-1.88773.7796-0.1275-0.0722-0.19120.3535-0.1464-0.32880.10970.35010.23520.98880.09310.0631.54950.12870.99684.60144.4158-52.8704
270.1023-0.12650.37344.3021-2.11012.01770.23380.1927-0.30590.66670.0584-0.69110.11630.2454-0.24850.67470.0139-0.25921.65950.05770.633515.4001-3.1981-64.9415
280.0152-0.02-0.02220.11690.1080.4128-0.0270.13780.004-0.00560.11780.1486-0.01850.0529-0.07961.0371-0.39840.37672.0243-0.54791.5828-52.4478-36.2891-151.8406
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN 'B' AND (RESID 400 THROUGH 523 )
2X-RAY DIFFRACTION2CHAIN 'B' AND (RESID 524 THROUGH 608 )
3X-RAY DIFFRACTION3CHAIN 'B' AND (RESID 609 THROUGH 1172 )
4X-RAY DIFFRACTION4CHAIN 'B' AND (RESID 1173 THROUGH 1342 )
5X-RAY DIFFRACTION5CHAIN 'B' AND (RESID 1343 THROUGH 1481 )
6X-RAY DIFFRACTION6CHAIN 'D' AND (RESID 398 THROUGH 493 )
7X-RAY DIFFRACTION7CHAIN 'D' AND (RESID 494 THROUGH 1028 )
8X-RAY DIFFRACTION8CHAIN 'D' AND (RESID 1029 THROUGH 1133 )
9X-RAY DIFFRACTION9CHAIN 'D' AND (RESID 1134 THROUGH 1481 )
10X-RAY DIFFRACTION10CHAIN 'F' AND (RESID 400 THROUGH 566 )
11X-RAY DIFFRACTION11CHAIN 'F' AND (RESID 567 THROUGH 1184 )
12X-RAY DIFFRACTION12CHAIN 'F' AND (RESID 1185 THROUGH 1342 )
13X-RAY DIFFRACTION13CHAIN 'F' AND (RESID 1343 THROUGH 1484 )
14X-RAY DIFFRACTION14CHAIN 'H' AND (RESID 396 THROUGH 586 )
15X-RAY DIFFRACTION15CHAIN 'H' AND (RESID 587 THROUGH 1133 )
16X-RAY DIFFRACTION16CHAIN 'H' AND (RESID 1134 THROUGH 1481 )
17X-RAY DIFFRACTION17CHAIN 'M' AND (RESID 1 THROUGH 11 )
18X-RAY DIFFRACTION18CHAIN 'O' AND (RESID 12 THROUGH 24 )
19X-RAY DIFFRACTION19CHAIN 'P' AND (RESID 3 THROUGH 11 )
20X-RAY DIFFRACTION20CHAIN 'N' AND (RESID 12 THROUGH 26 )
21X-RAY DIFFRACTION21CHAIN 'I' AND (RESID 3 THROUGH 11 )
22X-RAY DIFFRACTION22CHAIN 'K' AND (RESID 12 THROUGH 26 )
23X-RAY DIFFRACTION23CHAIN 'L' AND (RESID 2 THROUGH 11 )
24X-RAY DIFFRACTION24CHAIN 'J' AND (RESID 12 THROUGH 25 )
25X-RAY DIFFRACTION25CHAIN 'J' AND (RESID 101 THROUGH 101 )
26X-RAY DIFFRACTION26CHAIN 'N' AND (RESID 101 THROUGH 101 )
27X-RAY DIFFRACTION27CHAIN 'N' AND (RESID 102 THROUGH 102 )
28X-RAY DIFFRACTION28CHAIN 'J' AND (RESID 102 THROUGH 102 )

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