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- PDB-6ztw: Crystal Structure of catalase HPII from Escherichia coli (serendi... -

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Basic information

Entry
Database: PDB / ID: 6ztw
TitleCrystal Structure of catalase HPII from Escherichia coli (serendipitously crystallized)
ComponentsCatalase HPII
KeywordsOXIDOREDUCTASE / catalase / hydrogen-peroxide / heme / iron / oxidative stress / artifact crystallization / impurities / contaminations
Function / homology
Function and homology information


catalase / hyperosmotic response / catalase activity / hydrogen peroxide catabolic process / response to oxidative stress / iron ion binding / DNA damage response / heme binding / identical protein binding / cytoplasm / cytosol
Similarity search - Function
Large catalase, C-terminal domain / C-terminal domain found in long catalases / Catalase, mono-functional, haem-containing, clade 2 / Catalase, mono-functional, haem-containing, clade 2, helical domain / Catalase haem-binding site / Catalase proximal heme-ligand signature. / Catalase / Catalase active site / Catalase proximal active site signature. / Catalase immune-responsive domain ...Large catalase, C-terminal domain / C-terminal domain found in long catalases / Catalase, mono-functional, haem-containing, clade 2 / Catalase, mono-functional, haem-containing, clade 2, helical domain / Catalase haem-binding site / Catalase proximal heme-ligand signature. / Catalase / Catalase active site / Catalase proximal active site signature. / Catalase immune-responsive domain / Catalase-related immune-responsive / Catalase core domain / Catalase, mono-functional, haem-containing / Catalase / catalase family profile. / Catalase superfamily / Class I glutamine amidotransferase-like
Similarity search - Domain/homology
CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE / Catalase HPII
Similarity search - Component
Biological speciesEscherichia coli K-12 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.84 Å
AuthorsGrzechowiak, M. / Sekula, B. / Ruszkowski, M.
Funding support Poland, United States, 3items
OrganizationGrant numberCountry
Polish National Science CentreSONATA 2018/31/D/NZ1/03630 Poland
Polish National Science CentreSYMFONIA 2016/20/W/ST5/00478 Poland
National Institutes of Health/National Cancer Institute (NIH/NCI)Intramural Research Program United States
CitationJournal: Acta Biochim.Pol. / Year: 2021
Title: Serendipitous crystallization of E. coli HPII catalase, a sequel to "the tale usually not told".
Authors: Grzechowiak, M. / Sekula, B. / Jaskolski, M. / Ruszkowski, M.
History
DepositionJul 20, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Oct 7, 2020Provider: repository / Type: Initial release
Revision 1.1Feb 10, 2021Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID
Revision 1.2Feb 24, 2021Group: Database references / Category: citation / Item: _citation.title
Revision 1.3Mar 3, 2021Group: Database references / Category: citation / Item: _citation.title
Revision 1.4Mar 31, 2021Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.5Jan 31, 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
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Catalase HPII
B: Catalase HPII
C: Catalase HPII
D: Catalase HPII
E: Catalase HPII
F: Catalase HPII
G: Catalase HPII
H: Catalase HPII
hetero molecules


Theoretical massNumber of molelcules
Total (without water)682,03639
Polymers674,7728
Non-polymers7,26431
Water84,5804695
1
A: Catalase HPII
B: Catalase HPII
C: Catalase HPII
D: Catalase HPII
hetero molecules


Theoretical massNumber of molelcules
Total (without water)341,13921
Polymers337,3864
Non-polymers3,75317
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
E: Catalase HPII
F: Catalase HPII
G: Catalase HPII
H: Catalase HPII
hetero molecules


Theoretical massNumber of molelcules
Total (without water)340,89718
Polymers337,3864
Non-polymers3,51114
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)121.188, 168.071, 137.982
Angle α, β, γ (deg.)90.000, 105.239, 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

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Components

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein
Catalase HPII / Hydroxyperoxidase II


Mass: 84346.477 Da / Num. of mol.: 8 / Mutation: S99N / Source method: isolated from a natural source / Source: (natural) Escherichia coli K-12 (bacteria) / References: UniProt: P21179, catalase

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Non-polymers , 6 types, 4726 molecules

#2: Chemical
ChemComp-HDD / CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE / HEME


Mass: 632.487 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C34H32FeN4O5 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER


Mass: 122.143 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C4H12NO3 / Comment: pH buffer*YM
#4: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C3H8O3
#5: Chemical ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL


Mass: 118.174 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#6: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C2H6O2
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 4695 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 2.09 Å3/Da / Density % sol: 41.01 %
Crystal growTemperature: 292 K / Method: vapor diffusion, sitting drop / pH: 7.5 / Details: 0.1 M Tris pH 7.5, 20% w/v PEG 4000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P13 (MX1) / Wavelength: 1.0332 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Oct 16, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0332 Å / Relative weight: 1
ReflectionResolution: 1.84→80 Å / Num. obs: 452364 / % possible obs: 98.4 % / Redundancy: 4.66 % / Biso Wilson estimate: 18.21 Å2 / CC1/2: 0.996 / Rmerge(I) obs: 0.124 / Rrim(I) all: 0.14 / Net I/σ(I): 9.85
Reflection shellResolution: 1.84→1.95 Å / Redundancy: 4.53 % / Rmerge(I) obs: 0.685 / Mean I/σ(I) obs: 1.97 / Num. unique obs: 72060 / CC1/2: 0.714 / Rrim(I) all: 0.776 / % possible all: 97.1

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Processing

Software
NameVersionClassification
PHENIX1.16_3549refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1gge

1gge


Resolution: 1.84→78.25 Å / SU ML: 0.184 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 18.6405
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.1839 2260 -
Rwork0.1443 449992 -
obs0.1445 452252 98.39 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 22.17 Å2
Refinement stepCycle: LAST / Resolution: 1.84→78.25 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms45952 0 496 4695 51143
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.006947940
X-RAY DIFFRACTIONf_angle_d1.086365355
X-RAY DIFFRACTIONf_chiral_restr0.0546863
X-RAY DIFFRACTIONf_plane_restr0.00578720
X-RAY DIFFRACTIONf_dihedral_angle_d17.649628741
LS refinement shellResolution: 1.84→1.88 Å
RfactorNum. reflection% reflection
Rfree0.2784 138 -
Rwork0.2428 --
obs--96.41 %
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)
11.91809649897-0.9370290119720.07573571390750.554776958674-0.03846042548670.00328095058230.03089856771450.2328259535750.248835398169-0.175985794619-0.0283349532211-0.111377073051-0.0649481187270.0527779224642-0.003279425215460.224724830167-0.02012912154510.0166266005970.2195880196030.02878322591440.13453018245726.307856628528.999170811238.9408116024
20.2233904911-0.009775870301340.03831340460960.2141362547850.0211923255870.08881733875310.0009518957136390.0636032865997-0.0445400090513-0.04934386419040.01295693928-0.05614717502090.0301892403730.0301341193725-0.01505909717540.1445236613060.002295817092020.01235586448830.145793741387-0.01724624946640.14174369259431.98658039427.1825409863356.5459861788
30.6415608072680.0636672723169-0.2777472583470.6500404377390.3847181701610.6392153441670.0301593861419-0.0587048819022-0.0153653224780.06317518506840.0304571089894-0.1802105926030.02150896861490.110641125272-0.07442511377290.1277726739330.0266155634546-0.03225489937130.160647826866-0.01095615184270.20394977168853.53485712397.7793329917476.5510926043
40.457483225928-0.664995119708-0.05073261034661.99738519648-0.04344949413670.01512257926280.07859322237450.01419342030270.0587496529262-0.1024278568490.0250276422335-0.1803459530310.204957188810.192786306765-0.08350967207050.0725675272189-0.0120116371284-0.005314335845240.161790708449-0.04340519708460.24555046379958.14864863733.7449192386868.045808611
52.633255500130.854076414131-0.5128481856021.97036996035-0.4182944946792.259616980010.02613990530750.3475605377460.249786657481-0.5018240853740.0702657989083-0.288033341207-0.2586780036170.201823879869-0.09626082840140.263209671539-0.02313497060920.08914651810740.2403097196980.03612649742280.22440205295556.722443282138.021920337644.4308196085
62.322076032520.8348103940360.045089774852.08700000755-0.0325457971840.563563624489-0.003329266422670.06857199620650.139461002204-0.1354132883730.108030700695-0.363190479199-0.04283310754670.17877113807-0.09060413136870.137121618166-0.01663105867640.05745059310570.219864689822-0.03657993213940.3031636414465.166680914830.930136136155.611510435
70.297405670020.01548617432730.1501610802881.08284926838-0.0496815954020.2961585331740.0101298385929-0.09473390969940.02095756452540.148499857825-0.0161511447940.165268179970.00951546323525-0.0966136501004-0.01443712421660.0948087131564-0.009422409677820.02491252840520.144711193014-0.01706283557980.131634306721-6.630823348423.432391362479.1293404792
80.2726147578370.0558864428370.01364256017470.1792581544060.02581811916550.1328551895630.0142637153876-0.0428703954006-0.07797014775930.045531394316-0.01686844308750.01520069896620.0815249749508-0.02068509037020.001536999119850.176143065488-0.01545989386660.004711971053090.1361784977280.002897720603370.1601076784063.48367162117-6.255209701275.8348901652
90.500647042524-0.088240071357-0.2011161259630.2582583798780.1156919243330.4119978691560.00108876916430.00210207371825-0.08993362119860.0328256268799-0.03288076370650.1069197947850.0911485728594-0.1085371289390.0517805238810.173600036942-0.05377311058370.006585971308870.159142589802-0.02251845531650.235601212418-26.453806545-11.908693642570.60244541
100.2863890057990.02967877519010.05386657316820.2654547600780.008170692973780.128172515814-0.003869939081540.06672163121740.0242286019916-0.0958611156325-0.007519371180740.0677654756091-4.26262328748E-5-0.02313121381440.00569390507070.124027586713-0.00359072483914-0.01678831401590.121647198474-0.001703099515830.10442371899-5.6508377423321.22167207149.9266829633
110.270502956966-0.05038403997560.1335002189030.7789516656950.1393020136620.61637499580.02723467676780.0210890795926-0.0338966958872-0.0969906086212-0.03642173859320.2123346901460.0921212600017-0.1328852287830.03147793824490.125207866084-0.0298884030303-0.03566240431540.185934393057-0.01802030186050.24314278276-32.798095143310.562617862153.6702307452
126.979226893182.647395879250.3612526933713.66643408591-0.4966162294671.527285633770.0299537358902-0.1196221721940.0407958842896-0.140941902389-0.03853184560.5421479315290.113542495871-0.230373778390.01079649786750.1386377251580.0179009553716-0.07565781852640.1775745367-0.02273423022270.352359991598-41.89037404774.879421955645.6687487717
130.3391986439110.09228028839380.07707050673381.230665087890.1814187529430.1971173104620.0207752908508-0.0703373745353-0.05760254193660.1999363543370.000746976352317-0.05261450886330.07816572164230.0110450144623-0.02666218364340.1094310397490.00171727642472-0.001841709579590.1163653231330.00873781730950.093103157474426.308093426911.796086330683.3248103983
140.912577311273-0.5181715489740.06669436432181.006865669480.04357988131710.346202006777-0.125205864654-0.1912799610160.0471133078790.1797355274490.07953147195390.124755765175-0.0191231814545-0.01001577847220.008805192640330.159987627501-0.005543654901150.01173315414730.140509112077-0.02364295122960.14789766723515.94333369142.955339473287.5552406838
150.2040117733860.01497771929240.02311427918310.2507241001010.04742385212410.129129876402-0.0123248015748-0.001236926582370.06553183771-0.0017081230021-0.0001905113720880.0238796579106-0.0195912674527-0.01489119706010.01507945156830.1156753646910.0002255459221170.0009275571249180.1159470713120.002027587541550.1366012865817.736319106640.125713083472.5527441606
160.329475465323-0.03289773268180.001574966949810.4962477242840.1438959716390.365479592712-0.02358702627440.06942028936740.100589881631-0.1107395449560.0111847917223-0.107298411813-0.05412293685280.05121927657260.0007793114239370.165390820717-0.01920546961250.004330346117430.1537115496820.0356920152920.2032735703336.129657859952.744851676256.6154246416
171.04279097451-1.147268119580.3275009090442.45454341005-0.3415051164920.0952709334573-0.02893510019-0.01165987925330.1123309817760.01170383066070.0672693705498-0.0655291538604-0.318430451544-0.0282521299381-0.02471132129170.104078676684-0.0741747787833-0.008761027535350.1180180680750.01513230428970.23586340545835.671345487358.217351691265.4485434402
181.22173302496-0.1668863961440.4107633850892.11341275627-0.7745907931871.64065628111-0.0319257199506-0.07848379958310.03074641270590.100978545446-0.0106744722959-0.1947740187350.01110399401750.1970469634020.0159206467460.09497918709090.00513176410817-0.01694032304140.149915103738-0.01696025966280.15569881025157.71765477235.076909453885.3602980975
191.88468223915-0.1202912933160.5047872085352.31318718857-0.4641017884451.91758070344-0.0472576054269-0.00428825827630.2359239519630.0305912765308-0.0371147607909-0.232139724988-0.1447288840370.2490165306170.0704118986980.107681081836-0.017201586902-0.007880460873080.1350411142160.002727587013190.23979508734356.759568982748.709275991879.9508864431
201.73585518687-0.534655629639-0.3285250255960.2160660456620.09646581687480.135323958170.03588657205750.2442876833730.269595097485-0.1107107883870.0141912050532-0.102328257464-0.04358989179880.0189793715594-0.04736841049550.164205583562-0.01923355082060.03250134740450.2392867395860.03083705097840.1638311858188.4584399838340.6618974884106.011988088
210.77040958687-0.0167535035078-0.126024351580.450829459262-0.07596232165180.173848529984-0.02674975558770.0184957823944-0.0687886931991-0.02973510683770.00286703572959-0.06153461877630.03680895269040.04034671349980.005415808205930.0871939336692-0.002893067820090.009889163718840.121577925654-0.01996860234320.095982012342113.410597147924.8540382123126.536713581
221.105792560880.313613383901-0.07827625042030.883109110591-0.03772382510970.409069997418-0.07510069624670.0657450309817-0.228474658732-0.1431763504820.0578816399125-0.1817462787510.05574572482530.03454952161540.005839441054870.1380133435740.01743854402650.02317044488080.145929748111-0.02753531504840.19463966809325.822418673413.6843443471120.891163218
230.7527766733640.0926197279896-0.06543804752940.515152626209-0.1280346911290.378470945947-0.0265591113023-0.01050024999-0.178192401762-0.05917009080770.0117113588189-0.10861084470.07270415799770.06949162330670.03012505001150.1125814016880.009378824103460.02882477733140.164215857046-0.02252000453570.19037042564827.275962292217.7760257465122.89569818
240.5977401575670.23605394017-0.02050152050590.939259544894-0.3805987419370.498191758111-0.01547427124310.0561033519712-0.132587856909-0.0541457489020.0025871539316-0.08253483700610.05724306244860.03405807158050.00835544728960.107527088549-0.007770885044320.008557389286780.134963709823-0.02604716983590.13299366281811.979917265117.0356095091120.366805128
250.6892211790460.2220833491990.1237956575920.3246250143660.003908742389840.316128623116-0.05572251677710.10988619475-0.207353199648-0.06009798468120.0777918848347-0.04659925358420.07982838535170.0319608956303-0.006985882420270.150551223669-0.01225316276980.02003234035520.150850202556-0.04054339250520.161797251747-1.881961246997.66611448256116.941395301
260.9850326665420.0240936033516-0.5262009422320.761719068510.1764282045920.4580774731930.0225900418882-0.287331607419-0.13602891910.045139827948-0.0420788142861-0.1777341074070.05353467679410.1658118592260.01322889739080.1353680294080.0353324934744-0.03325190550580.260309754980.04549913843080.211836149735.337896938417.8485145468142.954802202
270.8431200964350.0524018512949-0.2833720571692.32975891608-0.8603406560820.627738487098-0.0244978947418-0.251800362758-0.2008151525340.0481677264903-0.0922039027037-0.3269169242760.1663570083050.1647783085670.1070897498420.1134732996410.0300537750194-0.02908316128620.2655221088570.04074457278560.32434617628640.011637972714.1787154137134.293926729
280.804451893151-0.147430992436-0.2229990083372.80387897128-0.5264648967571.272195734360.03771210120420.2109851443380.116677887967-0.150590363645-0.03315311104980.0239777191148-0.0853410480344-0.0215932121871-0.03195759181520.119649930087-0.01052161250150.005512669788540.212922899672-0.008811553038640.20192468459138.572127217849.3304824192111.75609026
292.296132575610.5039556451630.2533182392273.19629184729-0.5553645785740.910720723308-0.00280148277639-0.0671269394560.05204521069540.031208351568-0.0222190629173-0.0946847620203-0.05454658173350.1496580322530.02456702450730.083071176667-0.007370469806240.01515949595050.200639835736-0.04128362965460.18180615397447.09130338441.8145235158122.737231204
301.023543059440.0546315186804-0.4491413548271.91511255955-0.2050786139770.2982823712-0.00831654720572-0.197440126910.06929551249060.2081113274150.02732794642570.183720002161-0.00611048590753-0.0310984284671-0.0241270298390.197387090172-0.008834034442160.01973630453130.244529738058-0.04099567342610.143072324066-27.92381440829.6794874599153.796608011
310.5427557221040.0703488074887-0.06494704751190.32195555639-0.01540165597920.175203872372-0.00848344582597-0.0593531727902-0.07968705325390.03575580186580.011232306819-0.01615091556270.0689959748151-0.005044627543710.00220173843980.122945511433-0.01469765056440.0005023240851040.12472427750.006639782731480.109822142453-19.537398130411.9729735332135.737849104
320.5786342265240.14503705262-0.06617762698210.1754829998960.02751822482070.1616244864830.00067563647516-0.110859002917-0.1566833296650.0549842734815-0.0122557217167-0.04159679485820.07663268047510.02743604895530.008533068551330.168679661267-0.00102993032591-0.007226331634260.148221868370.03489468056630.149565533487-12.65148650984.24391983425143.530626502
330.6867679715190.116040874919-0.08086972474960.309337587033-0.3877248858230.489163126461-0.039136790990.108385784912-0.235675913302-0.0480627581753-0.00118044519460.05025011863630.172688350095-0.08061411765050.03651816107990.212320467137-0.04865200885540.01551233986810.154605256136-0.07018626664560.265528002331-29.712855207-10.1562516519121.605166433
340.781988715005-0.796668308486-0.2798343465581.91851110767-0.127716944720.33192305511-0.1075714236780.0650512132437-0.2870267747150.1030551934060.03373524319760.05447060185360.48753103454-0.01174997722190.1181252702380.205301670649-0.06784661346460.01109784646470.162742530944-0.03715616806080.386981758256-31.0293908282-14.7938210261130.83700388
351.56982546629-0.240908795328-0.3011777299822.42736403878-0.3058611514621.308640213130.0273782031861-0.0181187875695-0.1116982350830.1397171748030.02602001452290.2362986966520.0385449363048-0.264803624923-0.03615752149740.144694337906-0.05434113795590.02705069650240.2180003368710.02603186452010.186314757498-55.55614628896.1475475063142.624675524
361.738527930961.492311738910.4419978118584.610549525040.2192288323821.33105850525-0.1723475788080.351267857484-0.237681171253-0.5915476438730.174601881844-0.1500729608020.139758400273-0.03564075840170.01548529716350.180622027289-0.03635574294870.02492789205720.303767491278-0.06111803638560.150874634213-21.606987179213.1683634032101.528539548
370.70327698596-0.0805354020795-0.09391670855870.337086874811-0.001838058533670.1639982569770.002188541670050.1419322923150.0536198802196-0.04709830040830.002399352591410.01309818688840.0120605129301-0.045155687188-0.007760186289890.0880955632134-0.0220309179466-0.009127959833160.1283122603630.008827290282670.0797153645497-22.927696360626.8133663929120.925917791
380.7052396485820.091496217156-0.08515917773110.2520385946560.05608034733870.2551865169410.01053647035940.1733570814290.169297180911-0.05308401942770.02070016402680.0542323214745-0.0302857392004-0.0733002484784-0.02950807037910.117320444586-0.00987575757397-0.004089033319510.1849179949840.04931551384290.142611817971-32.247446422937.1460494089115.203294075
390.8045137756520.0855407410192-0.1315335202060.1308578731160.03422777661920.164663436050.01777169230780.08838339641850.209591762819-0.02099679592770.01788444543820.0435906466044-0.020171478062-0.0386345176-0.04445960924620.111441817765-0.00419042755172-0.00234910147610.1301786638110.02827396576550.159350958912-27.488594492941.5680747458123.575310527
400.612673639302-0.2490489250110.3235238901851.577714741860.1350070959450.4994980845370.02989493607360.03709756280270.163091444483-0.05538627011210.01293541076750.153288714418-0.239143351381-0.233806191536-0.007823568433190.07762171006580.009611368019640.003759131946290.2295666930410.02139899440010.274962194593-52.582112978139.9022998643123.658665649
411.50484005722-0.4615403449510.4077580277720.40317061626-0.2028931984770.9230200297380.00181433643130.212980852801-0.173752516952-0.0776100460528-0.008209364899210.09673353754350.329475041029-0.2226252610020.002679334819950.201888209347-0.09384326341-0.009210115379510.271670447424-0.04378954395780.165321340405-50.53943504465.1543019256108.350475219
423.186484109840.5777299743980.7417818116872.845707218540.06592285193640.6127277802160.0873566643817-0.0393434242885-0.08969794893680.0979865371325-0.1057287196530.2931068730860.064636404739-0.2249861193060.007658147596590.104840132729-0.0577231023563-0.003722928576210.271332946811-0.001799821608810.213382878581-59.76934325916.1905783266111.329131858
430.3713915043380.4128570756340.07593306525751.877470980720.1862146406090.2152289454190.0303336711632-0.277371426406-0.04575118400010.228697670018-0.0143896402726-0.1524194276390.0367228879750.168281661191-0.01592356602110.186871728423-0.0331773683928-0.01704844357530.3345623542160.007397687871370.1303103443969.214831845525.780579737158.089582484
440.5697125682670.0391397200754-0.1278457874670.179691170163-0.00610092775620.150961265860.0554704027404-0.1426865809660.1978242339240.05368784091730.00607491323372-0.00839581516265-0.04556823882390.0480094481187-0.06067870339070.118633766965-0.02061613914360.0163817136670.157338130466-0.05381909141290.1754563452471.2731061480846.2705833839141.320560529
450.7123496216540.060309620293-0.1812123154810.4458006633060.1098152019670.3288305200210.0817040102195-0.04820116150430.35042288349-0.01027730357140.0219684197169-0.014367577334-0.06516039788940.0357524882778-0.1091806332250.147522224582-0.01388634234440.05391135709140.143140169678-0.01799319634150.3551638052546.4234387368962.1398584861128.355936568
460.666316604276-0.7330848449180.06429368167481.532478620780.1211537383220.05133282368130.127040936521-0.05747172665370.37922444604-0.05725592367730.0576226770352-0.0785210542629-0.2779726875970.0948733553636-0.1812565930770.17449462718-0.07928461795740.06324623661630.201275910411-0.07510650984780.5052569493619.168236708168.2666311174130.921843821
470.5719852971710.2742109760160.1116743398631.162974514440.4209144494980.7170100691470.0354370743525-0.3928081085360.2401938093180.215358453020.120091326494-0.424620344110.03165339797280.429555923435-0.09900262539850.196597821258-0.0128666804083-0.04511727255180.520000728273-0.2072143987480.40603937542839.25648221749.347838848151.252496219
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 28 through 90 )
2X-RAY DIFFRACTION2chain 'A' and (resid 91 through 498 )
3X-RAY DIFFRACTION3chain 'A' and (resid 499 through 562 )
4X-RAY DIFFRACTION4chain 'A' and (resid 563 through 601 )
5X-RAY DIFFRACTION5chain 'A' and (resid 602 through 658 )
6X-RAY DIFFRACTION6chain 'A' and (resid 659 through 753 )
7X-RAY DIFFRACTION7chain 'B' and (resid 28 through 130 )
8X-RAY DIFFRACTION8chain 'B' and (resid 131 through 498 )
9X-RAY DIFFRACTION9chain 'B' and (resid 499 through 753 )
10X-RAY DIFFRACTION10chain 'C' and (resid 28 through 498 )
11X-RAY DIFFRACTION11chain 'C' and (resid 499 through 708 )
12X-RAY DIFFRACTION12chain 'C' and (resid 709 through 753 )
13X-RAY DIFFRACTION13chain 'D' and (resid 28 through 130 )
14X-RAY DIFFRACTION14chain 'D' and (resid 131 through 167 )
15X-RAY DIFFRACTION15chain 'D' and (resid 168 through 498 )
16X-RAY DIFFRACTION16chain 'D' and (resid 499 through 562 )
17X-RAY DIFFRACTION17chain 'D' and (resid 563 through 601 )
18X-RAY DIFFRACTION18chain 'D' and (resid 602 through 706 )
19X-RAY DIFFRACTION19chain 'D' and (resid 707 through 753 )
20X-RAY DIFFRACTION20chain 'E' and (resid 28 through 90 )
21X-RAY DIFFRACTION21chain 'E' and (resid 91 through 257 )
22X-RAY DIFFRACTION22chain 'E' and (resid 258 through 303 )
23X-RAY DIFFRACTION23chain 'E' and (resid 304 through 367 )
24X-RAY DIFFRACTION24chain 'E' and (resid 368 through 422 )
25X-RAY DIFFRACTION25chain 'E' and (resid 423 through 498 )
26X-RAY DIFFRACTION26chain 'E' and (resid 499 through 562 )
27X-RAY DIFFRACTION27chain 'E' and (resid 563 through 601 )
28X-RAY DIFFRACTION28chain 'E' and (resid 602 through 658 )
29X-RAY DIFFRACTION29chain 'E' and (resid 659 through 753 )
30X-RAY DIFFRACTION30chain 'F' and (resid 28 through 91 )
31X-RAY DIFFRACTION31chain 'F' and (resid 92 through 257 )
32X-RAY DIFFRACTION32chain 'F' and (resid 258 through 498 )
33X-RAY DIFFRACTION33chain 'F' and (resid 499 through 562 )
34X-RAY DIFFRACTION34chain 'F' and (resid 563 through 601 )
35X-RAY DIFFRACTION35chain 'F' and (resid 602 through 753 )
36X-RAY DIFFRACTION36chain 'G' and (resid 27 through 70 )
37X-RAY DIFFRACTION37chain 'G' and (resid 71 through 257 )
38X-RAY DIFFRACTION38chain 'G' and (resid 258 through 422 )
39X-RAY DIFFRACTION39chain 'G' and (resid 423 through 562 )
40X-RAY DIFFRACTION40chain 'G' and (resid 563 through 601 )
41X-RAY DIFFRACTION41chain 'G' and (resid 602 through 706 )
42X-RAY DIFFRACTION42chain 'G' and (resid 707 through 753 )
43X-RAY DIFFRACTION43chain 'H' and (resid 28 through 90 )
44X-RAY DIFFRACTION44chain 'H' and (resid 91 through 474 )
45X-RAY DIFFRACTION45chain 'H' and (resid 475 through 550 )
46X-RAY DIFFRACTION46chain 'H' and (resid 551 through 601 )
47X-RAY DIFFRACTION47chain 'H' and (resid 602 through 753 )

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