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- PDB-5eix: QUINOLONE-STABILIZED CLEAVAGE COMPLEX OF TOPOISOMERASE IV FROM KL... -

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Basic information

Entry
Database: PDB / ID: 5eix
TitleQUINOLONE-STABILIZED CLEAVAGE COMPLEX OF TOPOISOMERASE IV FROM KLEBSIELLA PNEUMONIAE
Components
  • (SYMMETRISED E-SITE (PRE-CUT)) x 2
  • DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
KeywordsISOMERASE/DNA / KLEBSIELLA PNEUMONIAE / CLEAVAGE COMPLEX / QUINOLONE / LEVOFLOXACIN / TOPOISOMERASE IV / DNA BINDING / ISOMERASE / ISOMERASE-DNA COMPLEX
Function / homology
Function and homology information


DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity / extrinsic component of plasma membrane / DNA topoisomerase (ATP-hydrolysing) / DNA topological change / chromosome segregation / chromosome / DNA binding / ATP binding
Similarity search - Function
DNA topoisomerase IV, subunit A, Gram-negative / DNA topoisomerase IV, subunit B, Gram-negative / 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 / 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 / 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 / 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 speciesKlebsiella pneumoniae (bacteria)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.35 Å
AuthorsVeselkov, D.A. / Laponogov, I. / Pan, X.-S. / Selvarajah, J. / Branstrom, A. / Fisher, L.M. / Sanderson, M.R.
Funding support United Kingdom, 2items
OrganizationGrant numberCountry
Biotechnology and Biological Sciences Research CouncilBB/K010069/1 United Kingdom
PTC funding United Kingdom
CitationJournal: Acta Crystallogr D Struct Biol / Year: 2016
Title: Structure of a quinolone-stabilized cleavage complex of topoisomerase IV from Klebsiella pneumoniae and comparison with a related Streptococcus pneumoniae complex.
Authors: Veselkov, D.A. / Laponogov, I. / Pan, X.S. / Selvarajah, J. / Skamrova, G.B. / Branstrom, A. / Narasimhan, J. / Prasad, J.V. / Fisher, L.M. / Sanderson, M.R.
History
DepositionOct 30, 2015Deposition site: RCSB / Processing site: PDBE
Revision 1.0Apr 13, 2016Provider: repository / Type: Initial release
Revision 1.1May 18, 2016Group: Database references
Revision 1.2Aug 30, 2017Group: Author supporting evidence / Derived calculations / Category: pdbx_audit_support / struct_conn / Item: _pdbx_audit_support.funding_organization
Revision 1.3May 8, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _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 topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
E: SYMMETRISED E-SITE (PRE-CUT)
F: SYMMETRISED E-SITE (PRE-CUT)
B: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
C: SYMMETRISED E-SITE (PRE-CUT)
D: SYMMETRISED E-SITE (PRE-CUT)
G: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
H: SYMMETRISED E-SITE (PRE-CUT)
I: SYMMETRISED E-SITE (PRE-CUT)
J: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
K: SYMMETRISED E-SITE (PRE-CUT)
L: SYMMETRISED E-SITE (PRE-CUT)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)361,65324
Polymers360,01312
Non-polymers1,64012
Water00
1
A: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
E: SYMMETRISED E-SITE (PRE-CUT)
F: SYMMETRISED E-SITE (PRE-CUT)
G: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
H: SYMMETRISED E-SITE (PRE-CUT)
I: SYMMETRISED E-SITE (PRE-CUT)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)180,82612
Polymers180,0066
Non-polymers8206
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area13950 Å2
ΔGint-102 kcal/mol
Surface area60330 Å2
MethodPISA
2
B: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
C: SYMMETRISED E-SITE (PRE-CUT)
D: SYMMETRISED E-SITE (PRE-CUT)
J: DNA topoisomerase 4 subunit B,DNA topoisomerase 4 subunit A
K: SYMMETRISED E-SITE (PRE-CUT)
L: SYMMETRISED E-SITE (PRE-CUT)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)180,82612
Polymers180,0066
Non-polymers8206
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area13650 Å2
ΔGint-105 kcal/mol
Surface area60820 Å2
MethodPISA
Unit cell
Length a, b, c (Å)102.070, 161.530, 138.600
Angle α, β, γ (deg.)90.00, 94.22, 90.00
Int Tables number4
Space group name H-MP1211

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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: 83915.148 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Klebsiella pneumoniae (bacteria) / Strain: ATCC 35657 / Gene: parC, KPR_4469, SL72_02036 / Production host: Escherichia coli (E. coli) / References: UniProt: R4YHS8, UniProt: R4YE07, EC: 5.99.1.3
#2: DNA chain
SYMMETRISED E-SITE (PRE-CUT)


Mass: 2432.614 Da / Num. of mol.: 4 / Source method: obtained synthetically / Details: SYMMETRISED E-SITE / Source: (synth.) synthetic construct (others)
#3: DNA chain
SYMMETRISED E-SITE (PRE-CUT)


Mass: 3655.419 Da / Num. of mol.: 4 / Source method: obtained synthetically / Details: SYMMETRISED E-SITE / Source: (synth.) synthetic construct (others)
#4: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mg
#5: 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.: 4 / Source method: obtained synthetically / Formula: C18H20FN3O4 / Comment: medication, antibiotic*YM
Sequence detailsTHE SEQUENCES FOR BOTH PARC AND PARE SUBUNITS IN THIS STRUCTURE ARE FROM KLEBSIELLA PNEUMONIAE ...THE SEQUENCES FOR BOTH PARC AND PARE SUBUNITS IN THIS STRUCTURE ARE FROM KLEBSIELLA PNEUMONIAE STRAIN ATCC 35657. THE SUBUNITS ARE CONNECTED BY A TWO RESIDUE LINKER EF. A SIX RESIDUE HIS TAG IS IN THE C-TERMINUS.

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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: 3.17 Å3/Da / Density % sol: 61.14 %
Crystal growTemperature: 296 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 0.1 M TRIS PH 7.5-8.0, 0-50 MM NACL, 4-8% PEG4000 AND 12-15% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K
PH range: 7.5 / Temp details: Incubator

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9762 Å
DetectorType: PSI PILATUS 6M / Detector: PIXEL / Date: Dec 20, 2012
RadiationMonochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9762 Å / Relative weight: 1
ReflectionResolution: 3.35→86.12 Å / Num. obs: 63406 / % possible obs: 98.5 % / Observed criterion σ(I): -1 / Redundancy: 2.54 % / Rmerge(I) obs: 0.089 / Net I/σ(I): 2.8219
Reflection shellResolution: 3.35→3.53 Å / Redundancy: 2.59 % / Rmerge(I) obs: 0.34 / Mean I/σ(I) obs: 1.95 / % possible all: 98.4

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Processing

Software
NameVersionClassification
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing
PHENIX1.8_1069refinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.35→85.01 Å / SU ML: 0.44 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 27.23 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.259 3208 5.06 %Random selection
Rwork0.224 ---
obs0.226 63366 98.3 %-
Solvent computationShrinkage radii: 1.2 Å / VDW probe radii: 1.3 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.35→85.01 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms18741 1608 112 0 20461
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00221008
X-RAY DIFFRACTIONf_angle_d0.61128999
X-RAY DIFFRACTIONf_dihedral_angle_d16.6457103
X-RAY DIFFRACTIONf_chiral_restr0.0393319
X-RAY DIFFRACTIONf_plane_restr0.0033608
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.35-3.40.35371420.2992615X-RAY DIFFRACTION98
3.4-3.45310.32751310.29312596X-RAY DIFFRACTION98
3.4531-3.50980.36221470.27562621X-RAY DIFFRACTION98
3.5098-3.57030.32571260.26522582X-RAY DIFFRACTION98
3.5703-3.63520.28661430.25652613X-RAY DIFFRACTION99
3.6352-3.70510.29971300.24492584X-RAY DIFFRACTION98
3.7051-3.78070.27811490.23992647X-RAY DIFFRACTION99
3.7807-3.8630.2671580.23132601X-RAY DIFFRACTION99
3.863-3.95280.29771380.22072612X-RAY DIFFRACTION99
3.9528-4.05170.23321370.21832639X-RAY DIFFRACTION99
4.0517-4.16120.26761230.20912614X-RAY DIFFRACTION99
4.1612-4.28370.21731330.21252631X-RAY DIFFRACTION99
4.2837-4.42190.24611420.19422619X-RAY DIFFRACTION99
4.4219-4.57990.22451330.18972602X-RAY DIFFRACTION98
4.5799-4.76330.22491440.19452628X-RAY DIFFRACTION99
4.7633-4.98010.22291290.19992618X-RAY DIFFRACTION99
4.9801-5.24260.28591470.22112629X-RAY DIFFRACTION99
5.2426-5.5710.2731590.24122612X-RAY DIFFRACTION98
5.571-6.0010.29191460.25062618X-RAY DIFFRACTION98
6.001-6.60470.26741310.25222612X-RAY DIFFRACTION98
6.6047-7.55990.27341450.23042596X-RAY DIFFRACTION98
7.5599-9.52270.21071380.18492619X-RAY DIFFRACTION97
9.5227-85.03370.20211370.21292650X-RAY DIFFRACTION97
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)
10.36360.0626-0.05880.016-0.00450.0798-0.1137-0.1474-0.2044-0.1174-0.1634-0.47330.2805-0.0945-0.03480.56760.05960.01670.2278-0.03720.3159204.557359.133911.5336
20.31650.25640.40380.60260.46280.5570.2589-0.02040.2440.00270.1038-0.0229-0.01920.14520.35970.3725-0.10930.19660.6250.08620.2487222.246947.6429-17.5733
30.48540.15480.27540.06110.08550.1584-0.0823-0.03590.17630.2631-0.062-0.1482-0.39010.0229-0.04570.8217-0.05010.12170.22930.0460.2757214.728557.9272-10.6794
40.3649-0.08480.25940.0877-0.08730.1970.1103-0.16130.03880.1050.00690.0295-0.0826-0.02760.0460.36180.02090.13570.1312-0.08470.2409216.867541.342-3.8788
50.3745-0.0988-0.15990.1739-0.16250.3335-0.1266-0.0329-0.1119-0.1171-0.00390.0036-0.1108-0.15550.00870.3509-0.01520.11270.2136-0.09760.3106208.765526.02567.3479
60.09970.05730.13820.13530.1080.17280.0038-0.1759-0.01030.05240.01120.16370.0954-0.25770.00680.2626-0.03920.11830.2737-0.08240.3328213.07732.8301-22.4817
70.02630.05660.01030.0730.04870.12480.12010.1245-0.0498-0.02820.0055-0.1051-0.34420.1279-0.00860.23410.00780.07580.2742-0.06080.3307227.728228.926726.0574
80.46440.07760.17440.9932-0.71960.64670.0355-0.08170.36150.23580.14240.1884-0.444-0.21860.09420.5460.10060.06450.16740.08050.3214215.936736.963652.9424
90.0060.01560.00570.07050.02020.00870.0552-0.1008-0.02930.21070.1020.15270.1344-0.0210.00420.27870.14240.00420.37260.0320.4229227.522623.04839.8328
100.0425-0.04250.00990.036-0.01170.00720.0318-0.0955-0.3848-0.0802-0.11850.1210.1961-0.12910.00280.3522-0.00340.01870.5276-0.06710.3491228.687613.470610.1429
110.14860.0916-0.09910.4490.37170.57780.23810.39860.3586-0.4961-0.37080.2705-0.5626-0.4241-0.04630.78540.2790.0340.61870.08240.3168199.595454.7402-14.7673
120.29540.0237-0.17450.0009-0.03330.3649-0.1820.095-0.2629-0.29010.1133-0.29840.08250.2755-1.60360.21840.09310.28070.0009-0.5912-0.0201228.652120.5283-3.2193
130.0435-0.0062-0.0068-0.0007-0.00490.1104-0.0943-0.0910.34460.1788-0.04470.22730.00520.22360.00010.5664-0.0231-0.13880.25620.01160.4596157.4922-43.788674.7705
140.2577-0.0666-0.28250.02690.07530.3056-0.11290.08620.0249-0.0013-0.01830.00640.0788-0.1172-0.08910.3575-0.2684-0.1610.58650.39790.767124.0471-31.575281.0358
150.18950.1305-0.01420.29530.13490.1038-0.0056-0.0243-0.26420.0712-0.0301-0.08190.10560.0219-0.00480.4783-0.257-0.16080.45320.23720.8241132.3752-41.847476.5366
160.0035-0.0057-0.00810.00840.01460.0281-0.07030.0183-0.0407-0.0566-0.0081-0.08960.02340.0402-0.02970.2432-0.2208-0.08590.1890.24810.5855138.9017-25.668480.7302
170.19570.1118-0.04180.0625-0.02340.50330.0930.04120.19-0.11190.22620.28120.08490.04560.70960.3975-0.1557-0.04240.1570.30430.6068152.5669-10.749977.1017
180.0790.14420.15880.35980.34830.34260.01710.0462-0.3759-0.01160.0976-0.3957-0.28610.12090.14970.36670.05430.09490.31840.22930.5864123.903612.929369.3169
190.0290.0107-0.02440.0945-0.09840.07670.1668-0.0171-0.18710.05850.03030.0796-0.0422-0.0921-00.27520.0383-0.04390.29990.02510.382162.8809-13.3607101.4379
200.07220.035-0.03480.0646-0.01210.1913-0.08430.1179-0.3867-0.10320.1467-0.09850.3236-0.12750.06610.375-0.0360.00470.138-0.04370.4975192.0788-21.5863100.2891
210.0002-0.00330.00230.10060.04910.0242-0.0454-0.23220.02130.1110.2351-0.0829-0.1537-0.18080.00230.47540.02820.05990.40940.0530.2821175.2714-7.7727106.6368
220.01720.01340.02840.05970.10480.17950.13450.18290.4081-0.18520.24430.3299-0.2720.00640.06120.49150.085-0.01080.45950.15380.5888148.0322.274996.4247
230.996-0.37350.29070.3299-0.28860.31190.20920.5459-0.5766-0.5146-0.08490.66780.4764-0.12880.03210.7331-0.17-0.33250.57570.03070.8725134.317-39.202561.1625
240.36970.0584-0.09580.0758-0.0430.14470.0711-0.10860.06750.11120.18370.4493-0.1803-0.20570.60770.24350.15110.0820.29930.30450.6511135.5586-4.690891.5663
250.006-0.00490.00520.0033-0.00160.0037-0.0795-0.0342-0.03290.0834-0.0635-0.0776-0.0056-0.0126-01.1952-0.0012-0.24450.6371-0.13761.3255188.25446.2229.9004
260.02320.005-0.02230.017-0.00110.0174-0.243-0.0145-0.3162-0.00330.08030.25680.028-0.29940.00030.5654-0.214-0.02421.1276-0.29120.754160.417914.701-0.4833
270.00410.0159-0.01440.0896-0.05260.04760.129-0.0723-0.12050.0087-0.0060.03460.0209-0.0030.040.588-0.28480.12730.8213-0.41451.0346169.77075.40440.4405
280.03210.01460.01380.0342-0.01370.02110.0717-0.04290.02960.01110.0178-0.02560.01320.02810.05110.5553-0.2245-0.02370.6626-0.33370.3499172.471320.98378.4422
290.42960.3114-0.19990.26-0.060.2741-0.28960.195-0.1052-0.03930.11850.13470.1457-0.2822-0.0140.34530.09050.01380.3104-0.06610.3808185.339435.910413.8937
300.06640.0061-0.13470.23280.31490.7389-0.04030.43390.2613-0.49730.1250.3949-0.3183-0.12260.78480.71120.3112-0.27751.35310.31470.6026166.269758.9437-8.7452
310.1451-0.1447-0.15520.25780.06680.2770.0145-0.1049-0.20560.0619-0.13270.23960.2713-0.2352-0.09190.310.08610.05320.2874-0.00260.2384179.456933.262340.4649
320.11370.17170.03680.27930.04770.0066-0.0703-0.169-0.50430.03630.03520.12490.1102-0.07750.00360.42410.13530.12060.19230.15390.4441203.182326.571657.364
330.02370.0377-0.04180.0529-0.06590.07850.0187-0.15850.13950.17850.054-0.0976-0.04940.0736-0.17190.43620.18790.10770.2692-0.16280.3176185.942539.279451.3099
340.10090.11240.19420.9940.21280.450.07250.16840.3-0.2694-0.04130.0902-0.14180.0202-0.01050.2840.19420.03310.51680.10220.5451169.512848.261727.0718
350.1534-0.13550.08960.2724-0.2880.4412-0.02960.341-0.7785-0.7213-0.017-0.12810.4975-0.44720.10070.7869-0.21140.23450.6531-0.3940.8701181.19837.5079-10.1039
360.11640.20040.05350.6024-0.16120.4993-0.1230.4170.2033-0.12420.08770.5731-0.0241-0.718-0.06540.13210.1153-0.0310.8052-0.08110.5123162.839341.665515.5868
370.0147-0.0136-0.00030.010.0030.00880.1034-0.07650.10850.09970.1494-0.2092-0.10020.3142-01.40750.14120.07610.90670.28191.2565166.842711.675859.6455
380.175-0.0329-0.02070.0049-0.00210.18460.19850.11710.00790.01150.0990.1711-0.0683-0.12950.42830.9083-0.1155-0.05881.11320.54350.5571163.0693-0.175429.0595
390.00690.0159-0.00310.0354-0.00980.0205-0.060.0191-0.0024-0.0249-0.0086-0.0354-0.07120.1123-0.18960.61150.0770.19930.75960.39640.5105160.6438.98838.2375
400.0163-0.0295-0.00490.0822-0.00530.0123-0.0384-0.0481-0.03870.0990.05630.02380.0472-0.00280.01090.53640.0743-0.02870.46340.33940.6832167.107-6.211643.6588
410.30820.0113-0.31280.1265-0.17190.46090.06380.230.0897-0.18620.0910.04690.0971-0.0498-00.408-0.06910.02490.33310.03370.3457167.283-21.279257.6878
420.3961-0.32070.07760.4563-0.14510.05820.19520.2271-0.4877-0.52830.03160.42410.2388-0.37090.30880.9475-0.2828-0.31751.3442-0.54840.7409152.2648-43.82231.7048
430.2443-0.07380.20280.17560.02570.3908-0.08090.15820.0377-0.1133-0.1108-0.0256-0.1017-0.0215-0.150.3655-0.1026-0.01310.3387-0.1040.1381193.7811-18.818861.7146
440.23890.1182-0.24760.0567-0.11820.25070.10680.35270.13970.02770.2483-0.2317-0.1556-0.03060.02730.4776-0.09040.02650.2888-0.0620.3072200.9306-11.505389.7501
450.0490.1020.03770.20990.07220.02630.1459-0.0334-0.40530.2492-0.0286-0.0390.08120.075-0.00290.44140.05810.10860.4654-0.04230.3621201.5604-24.940372.0444
460.6627-0.7950.27120.9587-0.33120.1184-0.2448-0.0217-0.3149-0.18030.12670.35010.0657-0.18450.1280.51720.0176-0.00050.8203-0.18140.3071185.1912-34.119848.2626
470.37060.24160.03270.4290.03690.26880.01930.44410.5879-0.23810.15340.6667-0.3863-0.280.0640.67750.19030.09530.76060.69750.9538147.2967.300544.5812
480.4328-0.07510.04340.2197-0.31340.50770.13360.7599-0.0916-0.59790.0290.14130.0707-0.17210.77140.725-0.09060.02780.8562-0.15030.2042176.5822-26.976937.6867
490.95320.30470.26070.4981-0.25910.7612-0.25270.7241-0.5015-0.22850.0359-0.0650.7394-0.26780.07250.4743-0.06050.030.6312-0.21890.2474207.658730.6822-14.329
501.04510.3312-1.1910.31980.33663.72250.10020.46020.5655-0.36660.28620.594-0.6173-0.70240.21420.3019-0.1118-0.19380.54430.36830.7327132.6233-15.12668.1259
511.66930.3523-0.38320.54190.46721.0669-0.19340.90190.576-0.5161-00.4452-0.7417-0.35910.10220.4689-0.0838-0.12320.9973-0.08540.493174.810931.4678-5.0358
520.835-0.2422-0.1520.3465-0.04650.06850.25350.7208-0.397-0.31530.06650.22970.6331-0.4304-0.24230.5965-0.2201-0.24211.19890.19230.313153.3914-16.73740.9157
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(CHAIN K AND RESID 8:15 ) OR (CHAIN L AND (RESID 1:12 OR RESID 102:103 ) )
2X-RAY DIFFRACTION2(CHAIN A AND RESID 596:621 )
3X-RAY DIFFRACTION3(CHAIN A AND RESID 1003:1018 )
4X-RAY DIFFRACTION4(CHAIN A AND RESID 1019:1031 )
5X-RAY DIFFRACTION5(CHAIN A AND RESID 1032:1156 )
6X-RAY DIFFRACTION6(CHAIN A AND RESID 1240:1322 )
7X-RAY DIFFRACTION7(CHAIN A AND RESID 1344:1383 )
8X-RAY DIFFRACTION8(CHAIN A AND RESID 1384:1427 )
9X-RAY DIFFRACTION9(CHAIN A AND RESID 1428:1453 )
10X-RAY DIFFRACTION10(CHAIN A AND RESID 1454:1480 )
11X-RAY DIFFRACTION11(CHAIN A AND (RESID 400:523 OR RESID 566:595 OR RESID 622:624 ) )
12X-RAY DIFFRACTION12(CHAIN A AND (RESID 1157:1239 OR RESID 1323:1343 ) )
13X-RAY DIFFRACTION13(CHAIN B AND RESID 524:565 )
14X-RAY DIFFRACTION14(CHAIN B AND RESID 596:621 )
15X-RAY DIFFRACTION15(CHAIN B AND RESID 1004:1018 )
16X-RAY DIFFRACTION16(CHAIN B AND RESID 1019:1031 )
17X-RAY DIFFRACTION17(CHAIN B AND RESID 1032:1156 )
18X-RAY DIFFRACTION18(CHAIN B AND RESID 1240:1322 )
19X-RAY DIFFRACTION19(CHAIN B AND RESID 1344:1383 )
20X-RAY DIFFRACTION20(CHAIN B AND RESID 1384:1427 )
21X-RAY DIFFRACTION21(CHAIN B AND RESID 1428:1453 )
22X-RAY DIFFRACTION22(CHAIN B AND RESID 1454:1480 )
23X-RAY DIFFRACTION23(CHAIN B AND (RESID 400:523 OR RESID 566:595 OR RESID 622:624 ) )
24X-RAY DIFFRACTION24(CHAIN B AND (RESID 1157:1239 OR RESID 1323:1343 ) )
25X-RAY DIFFRACTION25(CHAIN G AND RESID 524:565 )
26X-RAY DIFFRACTION26(CHAIN G AND RESID 596:621 )
27X-RAY DIFFRACTION27(CHAIN G AND RESID 1006:1018 )
28X-RAY DIFFRACTION28(CHAIN G AND RESID 1019:1031 )
29X-RAY DIFFRACTION29(CHAIN G AND RESID 1032:1156 )
30X-RAY DIFFRACTION30(CHAIN G AND RESID 1240:1322 )
31X-RAY DIFFRACTION31(CHAIN G AND RESID 1344:1383 )
32X-RAY DIFFRACTION32(CHAIN G AND RESID 1384:1427 )
33X-RAY DIFFRACTION33(CHAIN G AND RESID 1428:1453 )
34X-RAY DIFFRACTION34(CHAIN G AND RESID 1454:1480 )
35X-RAY DIFFRACTION35(CHAIN G AND (RESID 400:523 OR RESID 566:595 OR RESID 622:623 ) )
36X-RAY DIFFRACTION36(CHAIN G AND (RESID 1157:1239 OR RESID 1323:1343 ) )
37X-RAY DIFFRACTION37(CHAIN J AND RESID 524:565 )
38X-RAY DIFFRACTION38(CHAIN J AND RESID 596:621 )
39X-RAY DIFFRACTION39(CHAIN J AND RESID 1006:1018 )
40X-RAY DIFFRACTION40(CHAIN J AND RESID 1019:1031 )
41X-RAY DIFFRACTION41(CHAIN J AND RESID 1032:1156 )
42X-RAY DIFFRACTION42(CHAIN J AND RESID 1240:1322 )
43X-RAY DIFFRACTION43(CHAIN J AND RESID 1344:1383 )
44X-RAY DIFFRACTION44(CHAIN J AND RESID 1384:1427 )
45X-RAY DIFFRACTION45(CHAIN J AND RESID 1428:1453 )
46X-RAY DIFFRACTION46(CHAIN J AND RESID 1454:1480 )
47X-RAY DIFFRACTION47(CHAIN J AND (RESID 400:523 OR RESID 566:595 OR RESID 622:624 ) )
48X-RAY DIFFRACTION48(CHAIN J AND (RESID 1157:1239 OR RESID 1323:1343 ) )
49X-RAY DIFFRACTION49(CHAIN E AND RESID 8:15 ) OR (CHAIN F AND (RESID 1:12 OR RESID 100:100 ) ) OR (CHAIN A AND RESID 1502 )
50X-RAY DIFFRACTION50(CHAIN C AND RESID 8:15 ) OR (CHAIN D AND (RESID 1:12 OR RESID 100:100 ) ) OR (CHAIN L and RESID 101 )
51X-RAY DIFFRACTION51(CHAIN I AND (RESID 1:12 OR RESID 100:100 ) ) OR (CHAIN H AND RESID 8:15 ) OR (CHAIN G AND RESID 1502 )
52X-RAY DIFFRACTION52(CHAIN K AND RESID 8:15 ) OR (CHAIN L AND (RESID 1:12 OR RESID 102:103 ) )

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