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- PDB-6goa: Structural basis for OXA-48 dimerization - R189A mutant -

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Basic information

Entry
Database: PDB / ID: 6goa
TitleStructural basis for OXA-48 dimerization - R189A mutant
ComponentsBeta-lactamase
KeywordsHYDROLASE / dimerization / OXA-48 / Oxacillinase / carbapenemase / beta-lactamase / ANTIBIOTIC
Function / homology
Function and homology information


penicillin binding / antibiotic catabolic process / cell wall organization / beta-lactamase activity / beta-lactamase / response to antibiotic / metal ion binding
Similarity search - Function
Beta-lactamase, class-D active site / Beta-lactamase class-D active site. / : / Penicillin-binding protein, transpeptidase / Penicillin binding protein transpeptidase domain / Beta-lactamase / DD-peptidase/beta-lactamase superfamily / Beta-lactamase/transpeptidase-like / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Biological speciesKlebsiella pneumoniae (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.55 Å
AuthorsLund, B.A. / Thomassen, A.M. / Leiros, H.K.S.
CitationJournal: FEBS J / Year: 2018
Title: The biological assembly of OXA-48 reveals a dimer interface with high charge complementarity and very high affinity.
Authors: Bjarte Aarmo Lund / Ane Molden Thomassen / Birgit Helene Berg Nesheim / Trine Josefine Olsen Carlsen / Johan Isaksson / Tony Christopeit / Hanna-Kirsti S Leiros /
Abstract: Many class D β-lactamases form dimers in solution. The functional basis of the dimerization of OXA-48-like class D β-lactamases is not known, but in order to understand the structural requirements ...Many class D β-lactamases form dimers in solution. The functional basis of the dimerization of OXA-48-like class D β-lactamases is not known, but in order to understand the structural requirements for dimerization of OXA-48, we have characterized the dimer interface. Size exclusion chromatography, small angle X-ray scattering (SAXS), and nuclear magnetic resonance (NMR) were used to confirm the oligomeric state of OXA-48 in solution. X-ray crystallographic structures were used to elucidate the key interactions of dimerization. In silico residue scanning combined with site-directed mutagenesis was used to probe hot spots of dimerization. The affinity of dimerization was quantified using microscale thermophoresis, and the overall thermostability was investigated using differential scanning calorimetry. OXA-48 was consistently found to be a dimer in solution regardless of the method used, and the biological assembly found from the SAXS envelope is consistent with the dimer identified from the crystal structures. The buried chloride that interacts with Arg206 and Arg206' at the dimer interface was found to enhance the thermal stability by > 4 °C and crystal structures and mutations (R189A, R189A/R206A) identified several additional important ionic interactions. The affinity for OXA-48 R206A dimerization was in the picomolar range, thus revealing very high dimer affinity. In summary, OXA-48 has a very stable dimer interface, facilitated by noncovalent and predominantly charged interactions, which is stronger than the dimer interfaces previously described for other class D β-lactamases. PDB CODES: The oxacillinase-48 (OXA-48) R206A structure has PDB ID: 5OFT and OXA-48 R189A has PDB ID: 6GOA.
History
DepositionJun 1, 2018Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 18, 2018Provider: repository / Type: Initial release
Revision 1.1Aug 29, 2018Group: Data collection / Database references / Category: citation
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.title / _citation.year
Revision 1.2Sep 5, 2018Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.journal_abbrev / _citation.journal_id_ISSN ..._citation.journal_abbrev / _citation.journal_id_ISSN / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.3Nov 28, 2018Group: Data collection / Database references / Category: citation / pdbx_database_proc
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.4Jan 17, 2024Group: 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 / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Beta-lactamase
B: Beta-lactamase
C: Beta-lactamase
D: Beta-lactamase
E: Beta-lactamase
F: Beta-lactamase
G: Beta-lactamase
H: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)225,86716
Polymers225,5838
Non-polymers2848
Water7,638424
1
A: Beta-lactamase
D: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)56,4313
Polymers56,3962
Non-polymers351
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1640 Å2
ΔGint-11 kcal/mol
Surface area20740 Å2
MethodPISA
2
B: Beta-lactamase
C: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)56,5025
Polymers56,3962
Non-polymers1063
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1890 Å2
ΔGint-29 kcal/mol
Surface area20730 Å2
MethodPISA
3
E: Beta-lactamase
H: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)56,4674
Polymers56,3962
Non-polymers712
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1790 Å2
ΔGint-23 kcal/mol
Surface area20630 Å2
MethodPISA
4
F: Beta-lactamase
G: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)56,4674
Polymers56,3962
Non-polymers712
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1800 Å2
ΔGint-22 kcal/mol
Surface area20760 Å2
MethodPISA
Unit cell
Length a, b, c (Å)107.726, 85.545, 125.805
Angle α, β, γ (deg.)90.000, 90.076, 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-ID
11
21
31
41
51
61
71
81

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: GLU / Beg label comp-ID: GLU / End auth comp-ID: PRO / End label comp-ID: PRO / Auth seq-ID: 24 - 265 / Label seq-ID: 3 - 244

Dom-IDSelection detailsAuth asym-IDLabel asym-ID
1(chain 'A' and (resid 24 through 59 or (resid 60...AA
2(chain 'B' and (resid 24 through 59 or (resid 60...BB
3(chain 'C' and (resid 24 through 59 or (resid 60...CC
4(chain 'D' and (resid 24 through 59 or (resid 60...DD
5(chain 'E' and (resid 24 through 59 or (resid 60...EE
6(chain 'F' and (resid 24 through 59 or (resid 60...FF
7(chain 'G' and (resid 24 through 86 or (resid 87...GG
8(chain 'H' and (resid 24 through 86 or (resid 87...HH

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Components

#1: Protein
Beta-lactamase


Mass: 28197.887 Da / Num. of mol.: 8 / Mutation: R189A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Klebsiella pneumoniae (bacteria) / Gene: bla OXA-48, blaOXA-48, KPE71T_00045 / Production host: Escherichia coli (E. coli) / References: UniProt: Q6XEC0, beta-lactamase
#2: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Cl
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 424 / Source method: isolated from a natural source / Formula: H2O

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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: 2.57 Å3/Da / Density % sol: 52.13 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / Details: 0.1 M BIS-Tris-propane pH 9.5, 16% PEG MME 5000

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.9184109 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Feb 27, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9184109 Å / Relative weight: 1
ReflectionResolution: 2.55→24.67 Å / Num. obs: 72154 / % possible obs: 96.19 % / Redundancy: 1.9 % / Biso Wilson estimate: 30.57 Å2 / CC1/2: 0.982 / Rrim(I) all: 0.2062 / Net I/σ(I): 5
Reflection shellResolution: 2.55→2.641 Å / Redundancy: 1.9 % / Mean I/σ(I) obs: 1.09 / CC1/2: 0.568 / % possible all: 96.56

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Processing

Software
NameVersionClassification
PHENIXdev_3150refinement
XDS20180126data reduction
Aimless0.5.31data scaling
PHASER2.8phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5QB0

5qb0


Resolution: 2.55→24.67 Å / SU ML: 0.3265 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 31.974 / Stereochemistry target values: CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2748 2200 3.06 %
Rwork0.2395 69789 -
obs0.2406 71989 96.32 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 42.34 Å2
Refinement stepCycle: LAST / Resolution: 2.55→24.67 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15792 0 8 424 16224
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.003116184
X-RAY DIFFRACTIONf_angle_d0.570921920
X-RAY DIFFRACTIONf_chiral_restr0.04482312
X-RAY DIFFRACTIONf_plane_restr0.00352824
X-RAY DIFFRACTIONf_dihedral_angle_d18.34119496
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.55-2.610.34671370.33664306X-RAY DIFFRACTION96.31
2.61-2.670.37441370.3294386X-RAY DIFFRACTION97.02
2.67-2.730.33911490.32024318X-RAY DIFFRACTION96.54
2.73-2.810.38331370.32524346X-RAY DIFFRACTION96.04
2.81-2.890.33881190.29644152X-RAY DIFFRACTION92.99
2.89-2.980.35181310.30374378X-RAY DIFFRACTION96.28
2.98-3.090.32611230.28144429X-RAY DIFFRACTION98.12
3.09-3.210.36941330.28794463X-RAY DIFFRACTION98.37
3.21-3.360.30011480.24664420X-RAY DIFFRACTION97.96
3.36-3.530.25891740.23624378X-RAY DIFFRACTION97.96
3.53-3.750.28421360.22064438X-RAY DIFFRACTION97.86
3.75-4.040.21911440.20534426X-RAY DIFFRACTION97.28
4.04-4.450.25861450.18654342X-RAY DIFFRACTION96.23
4.45-5.090.16551150.17714361X-RAY DIFFRACTION95.11
5.09-6.390.23071240.20684282X-RAY DIFFRACTION93.53
6.39-24.670.22931480.19644364X-RAY DIFFRACTION93.65
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)
15.247731977161.27160051947-2.530460408433.59068746072-1.40202994612.89053913597-0.5822744045940.7540770493540.694766183246-0.09487554900710.4865390096210.0813764221481-0.459492365797-0.3315069046470.08313734385690.7747790165870.1333400163-0.004449595141490.3433957518610.1733329317650.374389819699-198.82034527997.315947978747.2286081137
21.964887725960.486627166862-0.4908031109840.9243978186060.4491065111282.44762708662-0.0900256999268-0.000963945720147-0.07540985660470.05705484531940.0163020945262-0.07275559194950.1487041408120.1506079202870.07166537238010.2954477362690.0861870014802-0.001031970352540.427929363770.09806832041210.252697149416-188.75278440279.143014260560.6008415698
31.872733078230.544908502499-1.054191498970.804179435187-0.9501294079312.91492080891-0.1138056627510.3182667961540.233338932722-0.1839848483570.06756061079630.009219384282180.1261274338820.006715045549650.1417434166080.3543891545670.070045687366-0.009489978574920.3555174746230.02843489732830.214203674719-191.33224209490.741015494660.5485404402
43.632933451140.6822835409780.6095981413951.36432797956-0.406810254362.015871953220.1258049767830.1520865586840.3434451424130.019924681212-0.07530347463440.166674327585-0.692524454655-0.0400179403951-0.004935852067110.3812090308410.209518804510.04271858418190.4160031876890.06462805204770.269930125625-196.93153520294.96662389356.8830177051
52.130581822592.096482046350.3868724192843.94502640582-0.4744315057974.06770600596-0.332630630094-1.168923873260.03071179251060.738818347280.0339311137384-0.0353497033809-0.486074257647-0.03844233370040.1880953336730.390026130014-0.02819560381410.1100571113920.999522415372-0.09401212273920.373328972292-144.78072404699.132957145365.4322310196
61.975286517161.090740911790.8316765986031.147495507510.7352758902182.17074210236-0.095757507707-0.0763658487494-0.1639609235930.02403776511170.0601300860253-0.0522064796983-0.137627922277-0.05593991434220.02523123472970.2378224291980.1091442678050.02988924907960.5368331072430.0857686262930.28599327659-149.93791226884.179308210855.1141229473
71.699359846860.357405298113-0.1852261985211.04888461242-0.6470126911510.81362303257-0.02681122954160.1995349680020.219835447919-0.1484481918420.0566390588308-0.07259961784960.3418227887440.049465586151-0.07669847581250.3351706482070.02470173114310.03495149255610.6787663402210.0164599906190.260143251734-164.99673261782.672771856241.9658613469
88.427529746430.6057342880212.08227553124.25098213398-0.809746032197.57645991298-0.736804266985-0.0660908222814-0.3030273545110.4013675189310.05393216102360.03429747693240.858354786023-0.1507809821980.7806851323780.5056482031890.1309680207680.05660505676890.4594988107490.06709179414590.301564324758-156.45109154967.604659408855.1237856701
91.444007725270.06963274449860.0189509926996-0.00122786821403-0.00672320847450.00325807102533-0.203097505279-0.2406689653-0.389733743630.191636811244-0.2645102600810.06911346165840.2842713927930.3877989710080.1520226138790.3730422145090.254639426622-0.07032771720480.5826739020410.1918708656210.467459932201-158.84132470274.066842016458.9051194808
103.410513098510.761421256828-0.09154136360321.881236337531.127375340620.7972454053210.227281900838-0.647041841913-0.1839746323780.462445501874-0.204306321638-0.1416787456580.4865913831810.140306497709-0.04920605998610.257791037290.117314845335-0.01929825160390.5241017696010.1796880666030.280046518079-151.87460894380.525323574857.9095197822
111.354971422850.131732546864-1.366244422391.224078718780.7717801983221.81867135353-0.0200187774094-0.2627644115390.0752717167998-0.01514318982960.256300625030.057196384713-0.0834887530462-0.122044652942-0.1923550622360.2256400933680.104834100181-0.02197404012460.4926379877030.08127971473380.262937101453-148.62568856387.206250799751.0285722723
122.778920234780.363486010359-0.2005557947071.81670630380.3627010416121.5672009969-0.22343352590.05165370984520.635329106895-0.4341490040840.146260833138-0.176726366715-0.536227469265-0.3788126745280.1146695298130.6118031050640.1783307972250.05677692559230.2584967764560.09534782448520.316275287853-147.541961596100.0704326554.2534061182
132.55526793337-0.3855888011830.211685294071.3696791007-0.3219067996632.32315734583-0.04766467755590.103507336720.237704496062-0.185323299720.1068842542080.168015714546-0.228226743077-0.440146728602-0.02803051119920.2887910081870.13934446090.0263034331260.5198281398320.118451099560.301791011296-142.31004133693.79678806917.2579844768
141.481708897460.234425490232-1.428694324252.4786602887-0.2700936295441.997538131190.100517469548-0.493075594343-0.04456848769760.207732347163-0.0778047474585-0.01812295055850.6655253296570.784789163655-0.07554222438390.4522977110510.122917135512-0.0593135825360.3673303812240.07451666898130.318365262059-122.90718347184.379483958537.9436241001
151.090781395670.201487475811-0.8999604489220.945365638308-0.4034319568121.81355841347-0.106557012436-0.2713636638720.0376484169549-0.1100309257990.120632779048-0.06223809576110.2012818389950.15830446616-0.009063204553770.1602662827030.0887497982555-0.004030904187340.3533326154110.05969800769390.302914798725-129.02642235483.618570479424.7797443491
162.09884406344-0.33107573727-0.7301070616071.219904483810.04750125600272.74240591798-0.08402909363590.04494891132610.07399036894630.01938329437470.1171379997330.0189041112682-0.233756945449-0.63320406985-0.06128810587220.2656245897790.08341319983530.0038147443320.3445505557520.07723291477950.253010486929-141.20448068492.892174378926.343024637
178.088579250930.241251138077-2.299785101380.964652360294-0.1432300172494.52315984255-0.226500031294-0.9366351743550.922342078064-0.09553809468520.252853238343-0.362827002969-0.3157656007210.5817114930370.07029497803860.935209904772-0.02452007608620.01763926233310.484804129797-0.1664565417560.394972359919-197.474026284102.10353964896.8530369281
181.75545588263-0.06867896604060.3224018166431.06339054028-0.1053977662091.52836338819-0.04242614131960.05427485627480.1380222315040.314577175198-0.004563900809230.251401908214-0.242563016983-0.4944354597030.0144736014120.4045982958570.1666823894060.133589429070.5835792822640.07162364802690.298611506371-210.14921717188.137585350985.8718482025
193.41441397693-0.2890454485670.7986364071781.906703840490.6536367284434.5411911179-0.168110187272-0.51684826227-0.462620073004-0.03718219564580.2798047895110.1760534597280.162119493821-1.21758031836-0.05740600248820.3521573192980.06829103558930.07341239559540.6159138058990.07652091649230.364285245152-217.67143725981.316643162584.5932301211
201.92275774545-0.722035682044-0.4104099346881.641407745880.3044007157361.07943359159-0.0359595337938-0.154461587217-0.4046862785380.333522383644-0.02849076916720.1336093965370.0404796309552-0.5020299242970.1271858226890.3711002030450.1104238252940.09054580535420.5729976864090.1551362081190.380033241472-206.2182453581.065656812487.4086820473
213.82395444244-0.115669656188-1.454116625841.18717331161-0.5010247154752.691018855290.103101724776-0.2252147039470.673131317170.1413336194450.268572799290.111149665741-0.407359674366-0.385105051576-0.2326148229370.4047731286450.104504944360.07865775244330.3708004180760.08768642153540.292490262183-204.32942042592.901386713584.0286321069
221.003335488780.803151733236-0.1697306101320.865860433786-0.9960716481714.944786736390.1763910381880.008934979791830.533928196813-0.1788322442020.240123272966-0.136976022021-1.0298919231-0.582904243582-0.2870177333040.7062724018990.02548124051270.1180040743770.3497726063130.07161539841490.365419375471-201.89490627299.93302634287.5202925363
232.032529203681.00383888891-1.789656706440.7781099851480.0294005174644.51030727419-0.49645897754-0.861156250067-0.8099163484110.203342556830.004680379925670.03286066911880.682727268940.03574255599930.2402068304650.530266831182-0.190328865862-0.1700079818790.7939457319150.3794816082470.496709273966-145.56545792772.12753198222.55161781036
242.50995489166-0.4333422431540.8370777473192.04967769369-1.074106468112.364728186950.374049229117-0.670759793441-0.19722660578-0.03915996950370.1383029637210.1842131725870.261971196061-0.719509156657-0.5179967868070.443919176055-0.05917974715640.01722565993820.7833363092680.1298623263720.315638661845-146.705657779.73274159340.767474517952
252.02906062012-0.526244047534-0.009630641459931.978593527021.103738897841.351624359930.2314513454380.2796246769760.279668639973-0.350744883496-0.0963625506477-0.05258360462520.0257140594001-0.036383388529-0.09102057411280.3324357726270.131497732220.01606831329550.474949801470.1083046498350.257570528014-128.74351406390.63518904-18.5182879085
267.40606374935-0.796742318899-2.035518145219.815390346190.4986517636292.007939401050.223540882541-0.172770768342-0.0906550047805-0.0908471728788-0.243920897783-0.143330483294-1.35955743346-0.5877373337960.01969320539870.3241860707290.0797341629945-0.04123744395170.489776905231-0.02659265609830.284898569258-133.476297708103.59450758-7.49083380612
271.050348453830.4918083317021.005495427072.125441834210.3523043298341.06607106461-0.1139189276930.4783987757180.64908648690.5540261813890.1732193473950.1888429292440.0192843493587-0.231569952707-0.07571902769410.3021377596350.144632435790.04762410801110.527048598620.04795726297130.385289267607-135.57539503193.0864117016-4.45832870274
285.187438923020.515267978006-2.810289313811.05951821879-0.003747279529862.217507691690.425277746071-0.4934665693970.6902462552080.08155599011410.1769903814750.489611717744-0.181599120993-0.70619019535-0.4835564817520.3358361780870.182823570447-0.03952972734111.007644111630.2279261182290.383774368783-145.24414478396.2346707393-17.2203173009
291.3101413553-0.0844622467260.4281996388130.33169395904-0.6756273771974.657504940920.1482231828230.3989754605060.0919318833689-0.2978419077020.107132374452-0.1724498341380.432812775704-0.627186843646-0.1034151312570.3082166634830.3163639953250.06250127168740.214980359045-0.002877118315640.382524884724-137.2656057680.3010489621-12.0142279413
301.953531259490.3623595801790.9949414589381.72492551688-0.152714090642.064586425430.2274988472560.127660681003-0.242740072036-0.1519653684220.169279807171-0.05407423002460.526908043283-0.379507825725-0.2331727467120.412789453923-0.0340787267978-0.2161490774320.5233294197150.1600390773630.296988420878-142.97621044279.8449977015-8.10296976593
312.76489580959-0.286136996452-1.208882165384.25274618893-1.309905794553.5203743450.02892415579250.0870917639226-0.113656972955-0.5230089673240.01688308142130.4276925505650.942649100795-0.195257440632-0.03555123123950.631704242108-0.03421338602390.0009326772376050.392595177506-0.07646733619010.328955143306-142.78094708971.1502827023-8.5340432582
324.148823213120.1682819018543.274412040362.30446963151-1.273247043194.00432993202-0.151261523547-0.777159280545-0.1399233850330.2399640525290.1221925228590.07056168886610.240925287123-0.535747355268-0.001183092385980.392187693369-0.03169119509050.08607295853480.257402676367-0.02852631043920.263809953601-125.60621321433.863668878815.8118128632
331.6336418719-0.6061472607210.4947808876110.411259031891-0.674008985741.3576283274-0.02795219023310.06121319679030.151251938960.121371037966-0.0869632465039-0.0967370887233-0.213735943490.06501565465530.1461407138810.301547720746-0.145270579960.04236894849450.272230605498-0.05707771079940.287082329107-112.42363216750.29370875510.627361042654
344.251291886090.03228845053060.2469007404161.197575993790.2395867713392.53637334814-0.0368025526091-0.29608972184-0.1268924561950.130627081445-0.09508711416620.1147755628250.3094571616580.09376826539690.1269486260560.2750307413-0.09421602617540.05164391469490.3041854570470.04777593885110.236350587705-116.51788502137.46291539122.23952366372
351.67557281887-0.9656001482950.1535267742641.24322527284-0.8748963334761.268777604270.500145908719-0.237915429647-0.275817616319-0.092889010769-0.09091112579820.03369242021660.115883625921-0.184765419621-0.4207084322030.318271617427-0.120766960697-0.02281750558090.277295586142-0.02070712597860.281536555533-122.12820431633.19098672075.97994179323
362.22979247567-0.7357662214820.2346683040531.175235032121.565989131062.95660126304-0.2785026195580.178755617675-0.5503153969980.3351748035830.296270972846-0.3612624919270.9538730768050.25429436511-0.06726208951090.9334917434690.1745619354550.2282626269120.245978550547-0.2620438623360.181931921602-122.30228170726.0141814646-34.5726984037
370.790941556434-1.10168681192-0.09724447189071.56796506439-0.2724711083443.36927287227-0.0107596943095-0.0367880265353-0.4889444812480.01519966926620.115053361228-0.1508884628220.2041109937320.209775944967-0.06975376469960.317569603605-0.05807694773130.04674328653870.2479871974420.01976251859240.364211243633-121.03243257333.9818041382-32.288563656
381.842562484690.125591722885-0.05811783062740.853318029939-1.034827659961.280919466570.1972348286950.1414109259-0.371371716175-0.376513607148-0.1021376902550.0261885118781-0.218931000139-0.871075945426-0.1052176171370.4120523177260.002826079818810.09584541317820.706043895967-0.1000096187760.265561571372-135.80570525142.0783426826-27.8182858411
392.753305138860.620059554048-0.3244103730151.39741990451-0.15152603692.416632515780.241786710044-0.651645646210.08352143638940.120112906449-0.2929853954750.231990727505-0.265319436841-0.8989165297420.02879029679690.291483312076-0.03785120124560.0741840706740.579426099279-0.07884048187870.333934702099-144.56190768241.3714767429-10.7745979701
402.036017002780.503798466736-1.159283906471.601445712770.9965250256113.413405313420.09248174581270.2402363455370.312969338765-0.237805028847-0.01518330451510.022902423716-0.460857162781-0.936101931209-0.02622255323440.2861593038170.0607570226082-0.01476467606020.606068172658-0.01426074281240.228556350474-143.32758118649.6712846792-26.3480917465
415.92797532041.872438605232.841048531972.232757699791.018319824921.90230902392-0.2356056829450.3559687613810.0210632382416-0.4172066481920.2160528979960.035091356636-0.2053575020330.413279805027-0.04792750175980.252551238543-0.04133193566150.058927856870.293946155982-0.04584996590430.23943165446-132.89759144443.7187176422-29.2394249315
421.69723405258-0.374617825729-0.2986820349051.915830523890.1885033956661.09912633588-0.1787708379060.2942800834640.561034103122-0.257122489738-0.00069287997304-0.204542414461-0.6203958800140.2232750793130.02326041757880.391440673967-0.140545196304-0.07837415805570.137576894012-0.03447447992130.519518401589-128.91042953752.0200725305-17.6229112368
432.32430644962-0.006935965776180.8317868222321.6381305368-0.2913135590540.75244906919-0.0554524881192-0.0435333924243-0.3866570263390.00862935622884-0.05403138471720.08432530408450.0229339308994-0.1305808977620.08757834821760.240185610229-0.1155132944480.08808043964210.479253966904-0.06954020973630.288469498964-131.30737775434.6746517671-21.7826900977
442.983246210690.468665428176-0.3197807236162.986393943581.130894371423.499763843820.2491847297550.0242878889314-0.2437920202560.186753557851-0.3152968960820.2500549561370.422619645555-0.190873075549-0.01600053795480.378862782481-0.01764340760810.02774897622850.269454349757-0.07756194258980.256789034827-125.15475238129.3596932445-24.3957493933
452.583984854090.1569485244540.8090476057331.359002142930.04413098516613.417514872890.2902923981320.0121344884591-0.205010852571-0.1562671952720.0153301758721-0.02111305677380.681270519847-0.596030695832-0.3012411139530.550366775020.0113192197502-0.1831282534710.7752202706370.1762760596810.360470859134-153.43621057580.0018912245-39.6483465376
461.184376594680.13051339804-0.4230971950951.96717916167-0.8292164235454.96452498142-0.03033926248750.152735764863-0.207239198873-0.416918612217-0.08688914027950.1621900655940.798291483358-0.862847964366-0.07150958192790.539790255099-0.0188794588045-0.1168074187571.479907101390.3820303640720.186193024197-162.30421857281.6771935634-24.9405089557
472.76142119398-0.312755392461.375100215111.450948307130.5795392960223.533112085670.0896196855103-0.1113303204370.0853312628287-0.1011860058460.04169889880350.02261424008590.427549696216-0.624850664621-0.1690162025120.4547119117780.0899121027007-0.04630348224960.7887060455640.1644760419840.336091759198-153.42405938683.0501152099-38.5603961408
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 24 through 48 )
2X-RAY DIFFRACTION2chain 'A' and (resid 49 through 194 )
3X-RAY DIFFRACTION3chain 'A' and (resid 195 through 218 )
4X-RAY DIFFRACTION4chain 'A' and (resid 219 through 265 )
5X-RAY DIFFRACTION5chain 'B' and (resid 24 through 38 )
6X-RAY DIFFRACTION6chain 'B' and (resid 39 through 92 )
7X-RAY DIFFRACTION7chain 'B' and (resid 93 through 130 )
8X-RAY DIFFRACTION8chain 'B' and (resid 131 through 141 )
9X-RAY DIFFRACTION9chain 'B' and (resid 142 through 155 )
10X-RAY DIFFRACTION10chain 'B' and (resid 156 through 177 )
11X-RAY DIFFRACTION11chain 'B' and (resid 178 through 243 )
12X-RAY DIFFRACTION12chain 'B' and (resid 244 through 265 )
13X-RAY DIFFRACTION13chain 'C' and (resid 24 through 82 )
14X-RAY DIFFRACTION14chain 'C' and (resid 83 through 102 )
15X-RAY DIFFRACTION15chain 'C' and (resid 103 through 177 )
16X-RAY DIFFRACTION16chain 'C' and (resid 178 through 265 )
17X-RAY DIFFRACTION17chain 'D' and (resid 24 through 38 )
18X-RAY DIFFRACTION18chain 'D' and (resid 39 through 105 )
19X-RAY DIFFRACTION19chain 'D' and (resid 106 through 155 )
20X-RAY DIFFRACTION20chain 'D' and (resid 156 through 194 )
21X-RAY DIFFRACTION21chain 'D' and (resid 195 through 231 )
22X-RAY DIFFRACTION22chain 'D' and (resid 232 through 265 )
23X-RAY DIFFRACTION23chain 'E' and (resid 24 through 38 )
24X-RAY DIFFRACTION24chain 'E' and (resid 39 through 63 )
25X-RAY DIFFRACTION25chain 'E' and (resid 64 through 130 )
26X-RAY DIFFRACTION26chain 'E' and (resid 131 through 141 )
27X-RAY DIFFRACTION27chain 'E' and (resid 142 through 177 )
28X-RAY DIFFRACTION28chain 'E' and (resid 178 through 194 )
29X-RAY DIFFRACTION29chain 'E' and (resid 195 through 218 )
30X-RAY DIFFRACTION30chain 'E' and (resid 219 through 243 )
31X-RAY DIFFRACTION31chain 'E' and (resid 244 through 265 )
32X-RAY DIFFRACTION32chain 'F' and (resid 24 through 63 )
33X-RAY DIFFRACTION33chain 'F' and (resid 64 through 194 )
34X-RAY DIFFRACTION34chain 'F' and (resid 195 through 218 )
35X-RAY DIFFRACTION35chain 'F' and (resid 219 through 265 )
36X-RAY DIFFRACTION36chain 'G' and (resid 24 through 38 )
37X-RAY DIFFRACTION37chain 'G' and (resid 39 through 58 )
38X-RAY DIFFRACTION38chain 'G' and (resid 59 through 82 )
39X-RAY DIFFRACTION39chain 'G' and (resid 83 through 119 )
40X-RAY DIFFRACTION40chain 'G' and (resid 120 through 155 )
41X-RAY DIFFRACTION41chain 'G' and (resid 156 through 178 )
42X-RAY DIFFRACTION42chain 'G' and (resid 179 through 194 )
43X-RAY DIFFRACTION43chain 'G' and (resid 195 through 227 )
44X-RAY DIFFRACTION44chain 'G' and (resid 228 through 265 )
45X-RAY DIFFRACTION45chain 'H' and (resid 24 through 105 )
46X-RAY DIFFRACTION46chain 'H' and (resid 106 through 119 )
47X-RAY DIFFRACTION47chain 'H' and (resid 120 through 265 )

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