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- PDB-9az2: Crystal structure of PF3257 peroxidase from Pseudomonas fluorescens -

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Basic information

Entry
Database: PDB / ID: 9az2
TitleCrystal structure of PF3257 peroxidase from Pseudomonas fluorescens
ComponentsDeferrochelatase
KeywordsOXIDOREDUCTASE / FERRIDOXIN-LIKE
Function / homology
Function and homology information


ferrochelatase activity / iron import into cell / Oxidoreductases; Acting on a peroxide as acceptor; Peroxidases / peroxidase activity / periplasmic space / heme binding / metal ion binding / cytosol
Similarity search - Function
Deferrochelatase / : / : / Dyp-type peroxidase, C-terminal / Dyp-type peroxidase, N-terminal / DyP-type peroxidase family. / Dyp-type peroxidase / Dimeric alpha-beta barrel / Twin arginine translocation (Tat) signal profile. / Twin-arginine translocation pathway, signal sequence
Similarity search - Domain/homology
PROTOPORPHYRIN IX CONTAINING FE / OXYGEN MOLECULE / Deferrochelatase
Similarity search - Component
Biological speciesPseudomonas fluorescens (bacteria)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.52 Å
AuthorsStogios, P.J. / Skarina, T. / Choolaei, Z. / Yakunin, A. / Savchenko, A.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: To Be Published
Title: Crystal structure of PF3257 peroxidase from Pseudomonas fluorescens
Authors: Stogios, P.J.
History
DepositionMar 9, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 15, 2025Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Deferrochelatase
B: Deferrochelatase
C: Deferrochelatase
D: Deferrochelatase
E: Deferrochelatase
F: Deferrochelatase
G: Deferrochelatase
H: Deferrochelatase
I: Deferrochelatase
J: Deferrochelatase
K: Deferrochelatase
L: Deferrochelatase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)530,27336
Polymers522,49112
Non-polymers7,78224
Water28,6981593
1
A: Deferrochelatase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,1893
Polymers43,5411
Non-polymers6482
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Deferrochelatase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,1893
Polymers43,5411
Non-polymers6482
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Deferrochelatase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,1893
Polymers43,5411
Non-polymers6482
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Deferrochelatase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,1893
Polymers43,5411
Non-polymers6482
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Deferrochelatase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,1893
Polymers43,5411
Non-polymers6482
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Deferrochelatase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,1893
Polymers43,5411
Non-polymers6482
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
G: Deferrochelatase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,1893
Polymers43,5411
Non-polymers6482
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
H: Deferrochelatase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,1893
Polymers43,5411
Non-polymers6482
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
9
I: Deferrochelatase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,1893
Polymers43,5411
Non-polymers6482
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
10
J: Deferrochelatase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,1893
Polymers43,5411
Non-polymers6482
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
11
K: Deferrochelatase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,1893
Polymers43,5411
Non-polymers6482
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
12
L: Deferrochelatase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,1893
Polymers43,5411
Non-polymers6482
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)78.334, 114.747, 143.717
Angle α, β, γ (deg.)83.310, 77.440, 86.260
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z

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Components

#1: Protein
Deferrochelatase / Peroxidase EfeB


Mass: 43540.930 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas fluorescens (strain ATCC BAA-477 / NRRL B-23932 / Pf-5) (bacteria)
Strain: ATCC BAA-477 / NRRL B-23932 / Pf-5 / Gene: efeB, PFL_3257 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: Q4KBM1, Oxidoreductases; Acting on a peroxide as acceptor; Peroxidases
#2: Chemical
ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME


Mass: 616.487 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C34H32FeN4O4 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-OXY / OXYGEN MOLECULE


Mass: 31.999 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: O2 / Feature type: SUBJECT OF INVESTIGATION
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1593 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY
Has protein modificationN

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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: 2.39 Å3/Da / Density % sol: 48.64 %
Crystal growTemperature: 298 K / Method: vapor diffusion, sitting drop / pH: 5.5
Details: 15 mg/mL protein, 0.1 M Bis-Tris pH 5.5, 0.2 M magnesium chloride, 25% w/v PEG 3350, cryoprotectant: paratone

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.5418 Å
DetectorType: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Jul 2, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 2.52→25 Å / Num. obs: 158500 / % possible obs: 96.8 % / Redundancy: 3 % / Biso Wilson estimate: 31.2 Å2 / Rmerge(I) obs: 0.185 / Rpim(I) all: 0.13 / Net I/σ(I): 5.5
Reflection shellResolution: 2.52→2.56 Å / Redundancy: 3 % / Rmerge(I) obs: 0.759 / Mean I/σ(I) obs: 1.25 / Num. unique obs: 7703 / CC1/2: 0.525 / Rpim(I) all: 0.525 / % possible all: 94.9

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Processing

Software
NameVersionClassification
PHENIX1.20_4459refinement
HKL-3000data reduction
HKL-3000data scaling
PHASERphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.52→19.99 Å / SU ML: 0.3162 / Cross valid method: FREE R-VALUE / σ(F): 1.15 / Phase error: 26.1775
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2519 1999 1.26 %
Rwork0.1975 156501 -
obs0.1982 158500 96.99 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 38.62 Å2
Refinement stepCycle: LAST / Resolution: 2.52→19.99 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms36368 0 540 1593 38501
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002537828
X-RAY DIFFRACTIONf_angle_d0.544451554
X-RAY DIFFRACTIONf_chiral_restr0.03965458
X-RAY DIFFRACTIONf_plane_restr0.0046952
X-RAY DIFFRACTIONf_dihedral_angle_d17.744214196
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.52-2.580.3091400.256110910X-RAY DIFFRACTION95.05
2.58-2.650.31031400.254311035X-RAY DIFFRACTION95.32
2.65-2.730.34171420.260711016X-RAY DIFFRACTION95.65
2.73-2.820.3171400.247911061X-RAY DIFFRACTION95.92
2.82-2.920.26431420.237611065X-RAY DIFFRACTION96.19
2.92-3.040.27871430.241211134X-RAY DIFFRACTION96.47
3.04-3.170.33251420.239611158X-RAY DIFFRACTION96.79
3.17-3.340.33281430.228411185X-RAY DIFFRACTION96.96
3.34-3.550.26771440.203411247X-RAY DIFFRACTION97.38
3.55-3.820.22831430.18811203X-RAY DIFFRACTION97.72
3.82-4.20.22191440.169611308X-RAY DIFFRACTION98.03
4.2-4.80.21011450.148111363X-RAY DIFFRACTION98.43
4.8-6.020.18091460.164411406X-RAY DIFFRACTION98.79
6.02-19.990.19031450.149911410X-RAY DIFFRACTION99.15
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
10.9971922021-0.6725059118710.472016227892.12324214535-0.0005518709891131.48490309086-0.05339980802860.4430729203520.0319463670122-0.165030339223-0.06595312270660.0174535371913-0.09606290702670.2610615679560.1133714123590.294401523465-0.1165884266910.01600583328930.548124041076-0.01389808280280.26583152818-8.67786520751-35.28650618027.05782941325
21.63207213724-0.5237825667190.009057066378641.956755238390.3639640035682.91912745822-0.0379102411471-0.1101675118290.0864140984924-0.215316533248-0.02960271184880.1491901267570.04319870626440.2595677826010.03156041750110.200417612462-0.0887502340545-0.02133526648120.461162615687-0.04807967265030.276182504823-9.62508461606-36.625630401818.5928582418
31.240163974650.07334400891860.1145347731220.888969995090.2716133790981.98814403555-0.09885793824450.00606672667674-0.008047239112840.00661319434933-0.06649824196650.29112491834-0.049080713601-0.4073186330520.158873452860.237137921903-0.0322160637813-0.001875497385610.471700897839-0.04537730601370.372600622756-24.8227892229-30.817729716321.6726673808
40.714298513590.0949267676756-0.4769274590.5355083128390.1977013971161.29822194698-0.1453605465410.53840487545-0.159781010826-0.08036479769760.08914942733860.01361063262480.1608973947860.03105632698740.03562623953680.305148887854-0.0700626466184-0.01639304894910.653877259319-0.07855917010260.278600326206-30.464349315-12.1824766615-105.479481926
56.721117652070.4921334778970.874706807886.174573850311.544494946546.332267031770.00842159206840.3546445718570.965095014933-0.281643684376-0.05321579825530.423520337586-1.06831559612-0.04679656104670.07246557376620.3616127781530.08582652911650.01424126757290.5876897054020.04315366453260.298420234653-27.19375333676.40834338322-86.0796619154
60.8544155308960.206754953139-0.6002874499551.068850042510.1994189525982.24550208793-0.0814325058440.1149079710680.0266467136636-0.020983220240.0930442747809-0.0505628127585-0.181187520990.401743526616-0.01360903459770.2146434873060.0189926525668-0.04571487097990.537463255308-0.04224880262760.301049613464-15.2890491147-2.17146441861-89.0472496363
71.419129078540.0191656676382-0.1741504093820.8055792569610.1216764907892.57657458212-0.1655548158060.278350959468-0.0667011075054-0.03573282602930.145140698593-0.104141852559-0.09405994774430.368822062103-0.008682542978740.2520820208520.0222688145949-0.009166889514530.556505247227-0.07622257729810.287242214927-14.4571990253-8.93013845186-92.8920000632
87.65304252331.539163195284.768150398141.167465198580.86357430784.898117678860.9344297675970.354878347802-0.1562172541360.438588691149-0.515039017183-0.1245991644610.67118107855-0.259953803146-0.3771343412260.4271924306990.1185483302020.05010908337960.1002297456730.05194003831950.295657200152-63.0292170261-59.8295842616-25.0572541318
91.40280196866-0.8695861658081.009955552662.081368469410.5614730670963.620657197390.0839386239696-0.2873133956390.7516962194390.411762203012-0.3640409954220.245976190797-0.112659600277-0.1364449453840.2367613496150.33447357245-0.1065591350740.06704283933630.275993988089-0.07714533523160.565775896603-54.6936241675-38.8451182368-14.709709204
100.9392732106242.116497418022.140002144267.670768133954.572972067774.850085003490.12045182081-1.244679994070.7620821134431.06451782147-0.2783905348561.033256840710.33369169137-0.2668433972920.2147999076780.427411030901-0.1961441929380.135097871260.678139768476-0.2802296001380.642189893018-60.4514241146-40.0465765434-4.25730148623
111.058656460830.9892858639580.2472925663781.389021070790.5139478031182.088287960770.20148807187-0.5101595639180.8185890228180.0854881317369-0.298198703260.397245517402-0.252138003777-0.1197844232250.03430988812730.369459062047-0.002728100533280.1031926197250.278792735459-0.1497743422510.667587887974-60.1185238247-35.8869506451-12.856062596
122.203679022970.7868202581730.1598743651630.8931493179440.6521756093311.800562105350.0268760416929-0.1460454019550.508523645480.00479999438441-0.04864059095680.0679154512009-0.1014680841940.1508429443240.01207186947050.31366303883-0.009469315635110.01890182017950.1354828953220.00917993307320.480342120077-51.6490952079-37.3901773729-25.9373928166
134.368647801960.2542252371974.147326715882.157847872062.027564317785.399500022160.262539117311-0.135187831846-0.459391657867-0.4247786874140.0604935711283-0.6874462966010.3083536920610.199936382565-0.2800813606550.377969578556-0.000388090680720.04082714184720.269284519940.1155747504080.493494568884-34.1962798367-39.815383475-41.3712257618
142.369463592321.52797050747-1.718127875944.72884628792-2.362126892093.128243280860.246919156154-0.2757494721350.481296549541-0.189195993838-0.171524088631-0.348472034284-0.2752668784420.528679853721-0.09944229636350.371559813655-0.1113415890580.006655090225860.344013311213-0.001373406304190.558685279889-35.5374560996-30.2821500497-34.4790231319
151.730534801090.290912043515-0.4551029992641.421209862410.03194302321891.81985980235-0.03455760128570.2605832715270.693964879524-0.1305823181740.1362047974260.276124908149-0.3456792805230.17832097329-0.05367644324180.370644561203-0.0135663841436-0.01995923378270.1770498858940.04807374844630.613448967798-51.8225692374-29.9223264867-30.8367396866
162.303241285290.310321171405-0.3419898271771.53495650508-1.175800297757.261516644270.178795750189-0.5547143729540.5836360270840.2879256950030.008216508875490.118292786231-0.6099699057460.21773299249-0.1800433929380.299735171648-0.06809304212770.09591965394970.305559596706-0.1119763651270.642504423735-51.4004368694-32.1801995244-13.6852095868
170.9087982744640.180236392343-0.3694152943550.6691270480310.4734785383511.404301476980.07376637123080.108990989992-0.1805258630190.07969137685430.0161109470867-0.1935303246870.2627629725510.20468899278-0.07667468304290.3476888810260.097774940675-0.1000646237930.215792954717-0.01272130951130.341182670946-13.4815799227-5.11597455861-38.7243446721
181.23592769263-0.517845968841.013538690671.31370692329-1.226631924191.565381862130.3889980143770.0344475365789-0.6082882232030.5305843268210.211501393075-0.5224688852670.5416682529680.526846940288-0.2392441525910.6437566366620.323716069112-0.2797871657490.522002460949-0.1429472396470.6340603739764.90887643006-10.5923616074-23.2215561911
191.182530933960.3036977232030.2396857926511.118723951540.1119812745841.55896679553-0.009129034056820.153509795998-0.2368053778490.1936781143950.0316367145189-0.2607340201850.4680937616520.09429412116230.07051160714010.4815939506590.153797021765-0.1325047676970.174943144656-0.05586605677910.410135893592-10.5152102516-12.6894977678-36.366438414
201.18398066457-0.0594777065591-0.1344610666510.500518885142-0.552433650890.8471777162890.146290847967-0.358886983183-0.2155288442270.212484775764-0.0919009118785-0.04263820707810.130487458360.27597719392-0.001807969336940.3454915283320.0207611020706-0.05257897690580.1815469678720.03291364819290.245621843964-27.43967189377.93088467857-20.7901805352
211.202345062610.08354859982420.2284672551590.839896237115-0.1410272752171.208319323380.157056993765-0.260846302008-0.2672125361580.418481283183-0.03009047331910.04038362033720.26136497313-0.0708949811329-0.1226152915260.498991081224-0.0149581402906-0.0394272737080.2134649878740.06429011716790.281253540783-33.12841680491.25768525633-11.1085925989
221.74600744685-0.1732466659950.9397750239540.246681638540.3308702908141.87738312380.158401230532-0.154930561873-0.1828861062590.157066995431-0.15692882144-0.01328350655450.4745666597740.1150689542150.007828029246940.4007790862930.0279380232661-0.04216407763560.1792838987740.03359562583930.271202122719-31.33944472661.65037867434-24.6072995192
231.326741456490.0515747749321-0.371799517350.291977232288-0.3997036673942.309201182540.1100941800430.0668944639456-0.09681797302910.0782501180365-0.09577132121740.250782543350.0139827098208-0.205913091887-0.005716342587040.257276447485-0.0034100234905-0.02706086513170.177487807105-0.04603091067810.291622911462-45.41206277957.98017756731-34.4591880791
246.440828274940.9989117960111.543726322525.01774268104-2.568563228372.598137066620.1598351753040.0315273394873-0.2691394123210.1051242376140.1658997145180.250955665768-0.117493822136-0.479907476669-0.2343941804920.241589541060.0691273436310.03451796063980.267641896706-0.02525208161190.236260835408-57.342972178.27940335915-42.8387927682
251.45364351687-0.08168405344490.1491023099041.521373178240.8801013976991.570384544990.0853221523337-0.150508092648-0.1405659032460.220059312757-0.0885125976650.07470217934450.339661849289-0.2355658235220.01264447759030.310847095111-0.0139847007150.00173536579470.1461656491890.04776468859220.285952422184-43.57728850921.23062899453-24.5559220751
261.520410275990.5936935321280.2731899049281.044847248680.1717908785331.05328263966-0.07392306525630.391204384810.507979575104-0.1096153421540.04270445397840.137489273497-0.271797972592-0.03488004409540.03953039522290.3409042171870.0390762756020.01805670685120.256093670220.1175308499470.374099884651-68.3222126261-45.8425392833-46.6295056815
272.327794660280.55313496781-0.1127310082770.4231892731620.151662540862.031144931830.0709087329849-0.1880884545610.3410900925640.155768330259-0.2281681767540.165664680790.0424042448894-0.3054038314910.1681729862410.308744196090.004589601132150.05592141194780.178030186078-0.06526237454130.431757115891-80.8858734298-56.2880262773-28.3343727738
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351.093511883830.5029203660391.384552337550.8851116019290.3878389149772.270806050010.102180593928-0.4031112973810.260795705319-0.0378104849239-0.09788199289950.122180538082-0.0745427382036-0.2771750092680.00579850097430.263112048187-0.004668309530760.08155681121220.395407812686-0.1200746144870.376517216198-41.528077661-78.95488647875.00954602304
361.62348089169-0.196128374415-0.4990474632381.05985018271-0.05698247306870.2254289632410.51998571442-1.102641372130.175307449780.534838593972-0.369246200657-0.0585567585929-0.0812062524648-0.112333378367-0.1159107743460.45090626361-0.1820579413030.1273595935670.889987259198-0.2398685712780.334475799412-33.3084051431-78.642801151626.5673371802
373.10978939924-1.447532967-0.5613882234753.35057571581.892552750023.78480850295-0.223646028862-0.5694968164620.2434003411940.5478280031790.01379930780860.358071407510.235205685468-0.3314020641070.1839056766440.377739407619-0.05529538147610.07080448321490.664551684897-0.1562090048870.426806857549-44.0009974936-74.476100884620.2718014055
380.610964036946-0.4356714918020.4062207044440.714045734668-0.0294052608351.661615618710.153508962864-0.4749235845870.6298640883570.144230773251-0.1512299718350.0154912852389-0.212694326183-0.1897662633470.01562090636120.35838149469-0.04853837461660.09840877721370.389847449987-0.1534718267590.400358199414-31.3007050493-70.017765682810.1234325172
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401.386072581280.287517440328-0.05037415458090.560182902834-0.2360296593990.7908668399050.07744585493730.571645207731-0.194425571806-0.136784375659-0.115717401745-0.07570363765220.09020900712480.03221580286240.02643718574650.3053488300310.0161023730714-0.004075988627970.508386895927-0.07327255362860.244754028185-39.3322117637-72.4314315873-83.7792165177
412.20913225176-0.803843225421-0.661685663311.974573068230.8232339670712.02587649542-0.200721103820.0981839806704-0.576937772399-0.04554810649610.0288220716318-0.01751045130650.3766545384980.1296317061080.1846888742680.2716572406560.05553081920420.06225300173180.432052161159-0.03818022315490.402991746447-30.8233672421-84.1911751771-76.0507450824
426.250356225120.851558018128-0.1205015721652.87642300805-4.125853708617.14179498880.0334011942236-0.02886094294680.6583197446530.588006079166-0.2828816601090.440026250645-0.6612452020560.2248874128110.2455675722870.2582106618790.01500029225650.006317579212440.2699441355-0.02946289867460.356453885427-39.9162632506-62.5940808951-57.5513437639
432.19958070089-0.306293634223-1.592840322560.9302270896070.3234738366181.909210954990.0345498729896-0.2615512212840.04635432445420.07530189972380.054883648614-0.193617447565-0.09926712153280.55783833531-0.05358601890820.1975813183090.0610161926465-0.03537737404550.4443868309450.03878958766790.28347797766-27.8785213761-71.7937127944-57.5852689388
446.15447737938-0.341471829219-1.864581747715.56399226057-0.7147098658294.469817449470.0665537282953-0.298257451513-0.1806022929510.241161397635-0.12568076412-0.284878448935-0.0188457154921.08298017789-0.03716468582490.2938721342990.0666903747765-0.05407385519040.7550636428660.009213145380620.421324985174-19.7105966846-72.4645138007-46.5379866492
451.86424927257-0.00244396791637-0.7086957107411.2444627915-0.406563153812.80015662075-0.1818948825390.107861489985-0.342383618856-0.01266045782430.0468011357435-0.1317295139940.1312382246610.2296278989740.1808092724030.2042538992990.07744423528910.02468054536170.331032181385-0.04709234029350.336521116859-28.0781965635-79.93675443-67.2019844558
462.08825446957-0.0683834329782-0.5499081239410.5211517566640.1051667036880.9421788588910.0179427161183-0.056315265554-0.1211701120650.0953584156214-0.106389263502-0.0530790719704-0.01630467030850.007220713674410.07726135764530.210926902080.0532293828944-0.03038386677910.2518598878780.01790900165220.232658784444-55.7785536125-71.005560677-53.9691282854
471.919041083580.0417935532422-0.4104207425330.413175918577-0.4763600811363.07561542713-0.04168312334520.270199091952-0.2965982649440.00988318772434-0.07405908116780.1381398354830.0890123673452-0.1483733368920.0806848248570.1755250346150.03695186776970.003320418374240.262188599583-0.06604972804780.31607161599-60.8830900142-81.6068375839-63.4379636549
481.20896631745-0.159467307808-0.2828754940840.384966571877-0.6335443942371.94095502931-0.02653895403810.555025833116-0.0861617034946-0.111705214799-0.0309777098620.08396442843570.0827756941135-0.6302536112470.05997259098250.2680549670480.00622192923543-0.05402030378790.588113646594-0.1734234935830.371803935263-66.6785761089-77.1154347092-79.650539817
491.61221072957-1.06072726359-0.354111223925.072382035560.07832693858320.0865405055485-0.292563408960.708953514128-0.454035793266-0.4426803575460.2659394185610.221626466483-0.115067924404-1.02957326529-0.04723451651720.344066465955-0.06701149957130.05033581852461.10652149555-0.2533404143220.460911489156-73.9106442783-81.2274414273-91.7285181114
505.12146120549-1.063648507240.57099901743.05106658928-0.7973777994272.809397912740.2188927229430.452823563232-0.312695231616-0.0497617791119-0.2920053123320.008452497629270.172197665025-0.1007051899730.05644290472580.27643337043-0.0169255162377-0.001738143203010.432148200022-0.06936186967760.223930204332-58.3056697002-83.0009085325-75.8910569789
512.12522217679-0.20551557282-1.217157989931.126513832780.3038186830613.7195093286-2.629437718E-50.227792417467-0.233668844654-0.1366088521890.145522535165-0.110325860236-0.0288498024894-0.129896412559-0.09765339992120.193898101068-0.01461579549210.02783899422930.344856223815-0.08186617793320.297803626218-69.0262724417-82.9777567735-66.6271671331
521.748553745670.488031452354-0.1423707295770.01883930407690.01239870639740.631274321309-0.014416101389-0.06479466815220.2445713587410.1304043751330.049175572417-0.0551838925642-0.0408760149860.0481575501909-0.03035997867530.3337361370030.0873894722583-0.03280959908510.362319207557-0.05861296255420.286634137939-39.8908089995-2.60021066922-74.1035959382
532.525871688270.9522067887471.06261061051.656751291880.7872829371552.16204417903-0.0269883633366-0.207317329381-0.154891054370.2763209663370.05745358437120.2244475534160.486602531815-0.29689762774-0.03139524523320.3352633291240.04272332309660.03422725424080.322874460645-0.004325969222680.24439852503-49.0548101415-17.2652587965-75.1275653421
541.63576835108-0.337945394095-0.06919117735250.953020944282-0.003174341562211.93366679897-0.1072552147780.1462514134710.02966343756660.0389844782038-0.01693996236790.1046540344350.158657473183-0.2837562652850.1214048066470.23348454912-0.05445595810530.01492523386720.38900039979-0.0415837836990.25376556221-51.4028195691-11.3367397993-87.5776565663
554.786146543960.8499464281030.7182413067863.045699186640.5225629911130.448118160246-0.1882658821120.335991076659-0.0240025340663-0.1652866511020.198659736510.4372837647840.198006827696-0.326181853823-0.01783828100180.275445509871-0.0760890233722-0.02144253206670.650768438132-0.07789986834530.377558457948-67.2214517199-15.0868672424-101.222224884
561.928158596910.08580596618950.2182550275381.485675518511.427369189084.23941642046-0.1209671295380.0988629614271-0.1672486502390.1812756368670.008642044384620.1719164209460.259488008952-0.4284505058260.08086651796340.2513129552020.0127833135613-0.02999328427360.3735228714130.01879321753730.264551103964-52.9499350011-17.0806906807-82.8117863295
570.968334546248-0.3672672851160.6730343640260.8552426699090.1532934864581.22484674188-0.0531571373513-0.2886511145110.1261996149750.1170188001470.007465400831050.0514615168815-0.185573586039-0.01999075771230.03370634588530.292252843558-0.04619934564620.05878965666780.540743475102-0.07687691138790.276967120414-31.0135527306-49.6789288704-95.8451467838
581.857170700730.4434904248470.2089488618482.887563309091.446915188971.95182141896-0.0870021898313-0.2489758536970.18634309560.1697824333350.128312769630.1134303465340.04092313315490.0654344963112-0.06627697714560.32069135768-0.0125194844756-0.01421390697320.596502654386-0.05533971810260.267137711982-31.1078127859-44.6911532849-101.643621493
595.60911688493-5.839574819471.78366619066.26285417485-2.874549099985.903499334850.01112707482740.160829557836-0.6287879892060.02387412753470.09543868606740.4642562359950.409015234075-0.28874228861-0.1119528704760.380227098383-0.1246392055710.06842410643780.556525085327-0.07585380801810.335740082384-25.411763395-65.9082880294-116.243855591
601.32707001038-0.003694321502770.6593455815761.093966900410.4289472775911.35615950526-0.02715186405750.187873346138-0.0793474867867-0.01763225959220.0314914222681-0.2172426471040.05635540780420.241597944598-0.005936055893220.245125727593-0.05890503123490.06499177581260.652165984552-0.007909176158880.341374445194-14.0761384374-59.491422883-111.308416621
610.907739095904-0.3928015890110.3148079774650.9532149225290.6943804359871.03511531625-0.1236064564510.192362817515-0.04481467018660.01619553326230.0670209195746-0.1687597249180.02002746644080.3697755597910.02778627488220.278713902135-0.07295979415980.0290257245650.630723306516-0.01218079078660.340487880756-13.6074736759-52.5737317212-107.950090028
620.43541025477-0.3927298148130.3417705000090.342395591868-0.05664309281750.9217898353630.225954253194-1.157705081910.24101440940.0623609335383-0.118676988829-0.0603257270812-0.04612151700680.190864800456-0.1094837005740.329840994984-0.1497839813280.06327432327820.828149927403-0.1454286870390.304829944888-86.6574199201-86.790325329618.5903817004
630.3953081601320.4224823236250.4737718832923.00203615060.315461286560.606360121421-0.012546953465-0.8601420200250.09185778291460.2264608952650.02463568970740.222058795992-0.1562132589780.06661490328320.00845357657110.3255506902-0.1498664669930.03618365403510.785784698371-0.06860886942140.252834181031-92.3078785546-84.184394939323.6068742472
641.101941666450.181540005322-0.05966037184750.915878867340.05710988692210.3367825101090.293550666057-0.4780126620290.7947975678420.164882506286-0.06355689558730.0310609481152-0.3233333226720.154192533685-0.1413822971210.395878184211-0.212990817510.1125524373150.684174134328-0.1467612231140.496275966106-73.8572501172-74.232740054310.883539332
651.730920025630.640850753210.01122665967471.831462569821.321469452074.589770846710.329621394793-0.5896479036630.1887016770550.0837617937359-0.0249699542427-0.201643090034-0.01069934313160.116877195727-0.2781267423640.215244550808-0.04753764818540.02030216818970.410793150385-0.04231798008860.252381627617-89.0693631709-85.00964097038.63737349543
662.87300562091-0.1286620046411.998174905231.36467493853-0.7547221644863.201985389460.256829958746-0.0963603698892-0.102221840909-0.0458259181134-0.0459698809695-0.04521559333970.09854441575670.469951679952-0.1709788308080.206568525706-0.01731703582740.05967069870720.425146137775-0.04319742764860.215310425823-75.7640087856-86.5888524306-1.27468110334
672.7038813914-0.141645029714-1.196285594591.931320382940.07396740792730.8713708009940.116925683236-0.1596333616970.1167634095960.144098971155-0.0202349022532-0.2084105707310.02309478898410.172381056018-0.08918838159670.328752047180.01205808520850.01989745943380.4017970849-0.02332200978850.210981565054-72.8725640888-92.7079748212-16.1140601479
686.20107931385-0.4818802171531.265099825472.38166493274-1.124741090552.578924176840.0829804533336-0.0220516909870.561989437982-0.147154166637-0.0831906063648-0.1309756897610.1236788397250.295220951748-0.01143423652220.329238419707-0.08976923367020.06042343172540.455646635073-0.1312472670160.255994699662-76.8648418008-80.7708869009-2.05014479865
690.440582529378-0.6244939945860.9218144369651.49326819516-0.6815860684472.653623663010.413983258199-0.5061001855060.3816954241240.3658794173720.0658017702339-0.0701238365974-0.187724729690.146696933982-0.2467112929570.344780201294-0.2180446120920.02767674916690.874396061335-0.1523894221730.402065937913-73.834855231-81.543247812113.8350835298
700.7418641521730.03641961287531.338138636020.26212020095-0.09345470400263.296026833930.03331351400020.38855052011-0.0924346761081-0.127273091937-0.1396325963720.02611758982110.009119456656040.3652566459460.09607237972560.265861772705-0.05753068911860.02293884495610.503699228238-0.04800034378630.327957992183-8.18882015331-43.783075519610.8803289804
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'I' and (resid 69 through 131 )II69 - 13169 - 131
22chain 'I' and (resid 132 through 197 )II132 - 197132 - 197
33chain 'I' and (resid 198 through 392 )II198 - 392198 - 392
44chain 'J' and (resid 1 through 177 )JJ1 - 1771 - 177
55chain 'J' and (resid 178 through 197 )JJ178 - 197178 - 197
66chain 'J' and (resid 198 through 280 )JJ198 - 280198 - 280
77chain 'J' and (resid 281 through 392 )JJ281 - 392281 - 392
88chain 'K' and (resid 1 through 20 )KK1 - 201 - 20
99chain 'K' and (resid 21 through 48 )KK21 - 4821 - 48
1010chain 'K' and (resid 49 through 68 )KK49 - 6849 - 68
1111chain 'K' and (resid 69 through 131 )KK69 - 13169 - 131
1212chain 'K' and (resid 132 through 260 )KK132 - 260132 - 260
1313chain 'K' and (resid 261 through 283 )KK261 - 283261 - 283
1414chain 'K' and (resid 284 through 315 )KK284 - 315284 - 315
1515chain 'K' and (resid 316 through 355 )KK316 - 355316 - 355
1616chain 'K' and (resid 356 through 392 )KK356 - 392356 - 392
1717chain 'L' and (resid 2 through 283 )LL2 - 2831 - 282
1818chain 'L' and (resid 284 through 314 )LL284 - 314283 - 313
1919chain 'L' and (resid 315 through 392 )LL315 - 392314 - 391
2020chain 'A' and (resid 3 through 48 )AA3 - 481 - 46
2121chain 'A' and (resid 49 through 131 )AA49 - 13147 - 129
2222chain 'A' and (resid 132 through 197 )AA132 - 197130 - 195
2323chain 'A' and (resid 198 through 280 )AA198 - 280196 - 278
2424chain 'A' and (resid 281 through 306 )AA281 - 306279 - 304
2525chain 'A' and (resid 307 through 392 )AA307 - 392305 - 390
2626chain 'B' and (resid 2 through 177 )BB2 - 1771 - 176
2727chain 'B' and (resid 178 through 280 )BB178 - 280177 - 279
2828chain 'B' and (resid 281 through 305 )BB281 - 305280 - 304
2929chain 'B' and (resid 306 through 329 )BB306 - 329305 - 328
3030chain 'B' and (resid 330 through 355 )BB330 - 355329 - 354
3131chain 'B' and (resid 356 through 393 )BB356 - 393355 - 392
3232chain 'C' and (resid 3 through 68 )CC3 - 681 - 66
3333chain 'C' and (resid 69 through 174 )CC69 - 17467 - 172
3434chain 'C' and (resid 175 through 194 )CC175 - 194173 - 192
3535chain 'C' and (resid 195 through 243 )CC195 - 243193 - 241
3636chain 'C' and (resid 244 through 283 )CC244 - 283242 - 281
3737chain 'C' and (resid 284 through 315 )CC284 - 315282 - 313
3838chain 'C' and (resid 316 through 371 )CC316 - 371314 - 369
3939chain 'C' and (resid 372 through 392 )CC372 - 392370 - 390
4040chain 'D' and (resid 1 through 96 )DD1 - 961 - 96
4141chain 'D' and (resid 97 through 177 )DD97 - 17797 - 177
4242chain 'D' and (resid 178 through 197 )DD178 - 197178 - 197
4343chain 'D' and (resid 198 through 280 )DD198 - 280198 - 280
4444chain 'D' and (resid 281 through 309 )DD281 - 309281 - 309
4545chain 'D' and (resid 310 through 392 )DD310 - 392310 - 392
4646chain 'E' and (resid 2 through 96 )EE2 - 961 - 95
4747chain 'E' and (resid 97 through 197 )EE97 - 19796 - 196
4848chain 'E' and (resid 198 through 280 )EE198 - 280197 - 279
4949chain 'E' and (resid 281 through 305 )EE281 - 305280 - 304
5050chain 'E' and (resid 306 through 329 )EE306 - 329305 - 328
5151chain 'E' and (resid 330 through 392 )EE330 - 392329 - 391
5252chain 'F' and (resid 2 through 88 )FF2 - 881 - 87
5353chain 'F' and (resid 89 through 149 )FF89 - 14988 - 148
5454chain 'F' and (resid 150 through 260 )FF150 - 260149 - 259
5555chain 'F' and (resid 261 through 308 )FF261 - 308260 - 307
5656chain 'F' and (resid 309 through 391 )FF309 - 391308 - 390
5757chain 'G' and (resid 2 through 131 )GG2 - 1311 - 130
5858chain 'G' and (resid 132 through 177 )GG132 - 177131 - 176
5959chain 'G' and (resid 178 through 197 )GG178 - 197177 - 193
6060chain 'G' and (resid 198 through 280 )GG198 - 280194 - 276
6161chain 'G' and (resid 281 through 391 )GG281 - 391277 - 387
6262chain 'H' and (resid 2 through 68 )HH2 - 681 - 67
6363chain 'H' and (resid 69 through 106 )HH69 - 10668 - 105
6464chain 'H' and (resid 107 through 149 )HH107 - 149106 - 148
6565chain 'H' and (resid 150 through 197 )HH150 - 197149 - 196
6666chain 'H' and (resid 198 through 260 )HH198 - 260197 - 259
6767chain 'H' and (resid 261 through 304 )HH261 - 304260 - 303
6868chain 'H' and (resid 305 through 355 )HH305 - 355304 - 354
6969chain 'H' and (resid 356 through 392 )HH356 - 392355 - 391
7070chain 'I' and (resid 1 through 68 )II1 - 681 - 68

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