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- PDB-6v99: Agrobacterium tumefaciens ADP-Glucose pyrophosphorylase- S72D in ... -

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Basic information

Entry
Database: PDB / ID: 6v99
TitleAgrobacterium tumefaciens ADP-Glucose pyrophosphorylase- S72D in the presence of sulfate
ComponentsGlucose-1-phosphate adenylyltransferase
KeywordsTRANSFERASE / Allosteric regulation / Fructose 6-phosphate / Glycogen synthesis / enzyme structure
Function / homology
Function and homology information


glucose-1-phosphate adenylyltransferase / glucose-1-phosphate adenylyltransferase activity / glycogen biosynthetic process / ATP binding
Similarity search - Function
Glucose-1-phosphate adenylyltransferase GlgC, bacterial / ADP-glucose pyrophosphorylase, conserved site / Glucose-1-phosphate adenylyltransferase / ADP-glucose pyrophosphorylase signature 1. / ADP-glucose pyrophosphorylase signature 2. / ADP-glucose pyrophosphorylase signature 3. / Nucleotidyl transferase domain / Nucleotidyl transferase / Trimeric LpxA-like superfamily / Nucleotide-diphospho-sugar transferases
Similarity search - Domain/homology
Glucose-1-phosphate adenylyltransferase
Similarity search - Component
Biological speciesAgrobacterium fabrum (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.287 Å
AuthorsZheng, Y. / Alghamdi, M.A. / Ballicora, M.A. / Liu, D.
Funding support United States, 1items
OrganizationGrant numberCountry
National Science Foundation (NSF, United States) United States
CitationJournal: Protein Sci. / Year: 2022
Title: Site-directed mutagenesis of Serine-72 reveals the location of the fructose 6-phosphate regulatory site of the Agrobacterium tumefaciens ADP-glucose pyrophosphorylase.
Authors: Alghamdi, M.A. / Hussien, R.A. / Zheng, Y. / Patel, H.P. / Asencion Diez, M.D. / A Iglesias, A. / Liu, D. / Ballicora, M.A.
History
DepositionDec 13, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 16, 2020Provider: repository / Type: Initial release
Revision 1.1Jul 6, 2022Group: Advisory / Database references
Category: citation / citation_author ...citation / citation_author / database_2 / pdbx_unobs_or_zero_occ_atoms
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2Oct 11, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Glucose-1-phosphate adenylyltransferase
B: Glucose-1-phosphate adenylyltransferase
C: Glucose-1-phosphate adenylyltransferase
D: Glucose-1-phosphate adenylyltransferase
E: Glucose-1-phosphate adenylyltransferase
F: Glucose-1-phosphate adenylyltransferase
G: Glucose-1-phosphate adenylyltransferase
H: Glucose-1-phosphate adenylyltransferase
I: Glucose-1-phosphate adenylyltransferase
J: Glucose-1-phosphate adenylyltransferase
K: Glucose-1-phosphate adenylyltransferase
L: Glucose-1-phosphate adenylyltransferase
M: Glucose-1-phosphate adenylyltransferase
N: Glucose-1-phosphate adenylyltransferase
O: Glucose-1-phosphate adenylyltransferase
P: Glucose-1-phosphate adenylyltransferase
Q: Glucose-1-phosphate adenylyltransferase
R: Glucose-1-phosphate adenylyltransferase
W: Glucose-1-phosphate adenylyltransferase
T: Glucose-1-phosphate adenylyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)999,075156
Polymers986,01020
Non-polymers13,065136
Water46,6592590
1
A: Glucose-1-phosphate adenylyltransferase
B: Glucose-1-phosphate adenylyltransferase
C: Glucose-1-phosphate adenylyltransferase
D: Glucose-1-phosphate adenylyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)199,89232
Polymers197,2024
Non-polymers2,69028
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
Q: Glucose-1-phosphate adenylyltransferase
R: Glucose-1-phosphate adenylyltransferase
hetero molecules

E: Glucose-1-phosphate adenylyltransferase
F: Glucose-1-phosphate adenylyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)199,98833
Polymers197,2024
Non-polymers2,78629
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_545x,y-1,z1
3
O: Glucose-1-phosphate adenylyltransferase
P: Glucose-1-phosphate adenylyltransferase
hetero molecules

G: Glucose-1-phosphate adenylyltransferase
H: Glucose-1-phosphate adenylyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)199,98833
Polymers197,2024
Non-polymers2,78629
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_545x,y-1,z1
4
I: Glucose-1-phosphate adenylyltransferase
J: Glucose-1-phosphate adenylyltransferase
M: Glucose-1-phosphate adenylyltransferase
N: Glucose-1-phosphate adenylyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)199,60429
Polymers197,2024
Non-polymers2,40225
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
K: Glucose-1-phosphate adenylyltransferase
L: Glucose-1-phosphate adenylyltransferase
W: Glucose-1-phosphate adenylyltransferase
T: Glucose-1-phosphate adenylyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)199,60429
Polymers197,2024
Non-polymers2,40225
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)93.416, 141.581, 228.316
Angle α, β, γ (deg.)108.067, 101.846, 89.998
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
Glucose-1-phosphate adenylyltransferase / ADP-glucose pyrophosphorylase / ADPGlc PPase / ADP-glucose synthase


Mass: 49300.516 Da / Num. of mol.: 20 / Mutation: S72D
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Agrobacterium fabrum (strain C58 / ATCC 33970) (bacteria)
Strain: C58 / ATCC 33970 / Gene: glgC, Atu4076, AGR_L_1560 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: Q8U8L5, glucose-1-phosphate adenylyltransferase
#2: Chemical...
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 136 / Source method: obtained synthetically / Formula: SO4
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 2590 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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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: 2.84 Å3/Da / Density % sol: 56.73 %
Crystal growTemperature: 297 K / Method: vapor diffusion, sitting drop / Details: Lithium sulfate, Tris, PEG 400 / Temp details: room temperature

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.9787 Å
DetectorType: RAYONIX MX300HE / Detector: CCD / Date: Feb 6, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9787 Å / Relative weight: 1
ReflectionResolution: 2.28→72.74 Å / Num. obs: 478212 / % possible obs: 98.1 % / Redundancy: 2 % / Biso Wilson estimate: 23.24 Å2 / Rpim(I) all: 0.066 / Rrim(I) all: 0.093 / Net I/σ(I): 5.6
Reflection shellResolution: 2.28→6.21 Å / Num. unique obs: 22545 / CC1/2: 0.648

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Processing

Software
NameVersionClassification
PHENIX1.11.1_2575refinement
HKL-2000data reduction
SCALEPACKdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5W6J
Resolution: 2.287→72.7 Å / SU ML: 0.342658826812 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 30.029
RfactorNum. reflection% reflection
Rfree0.2543 24319 5.09 %
Rwork0.2084 --
obs0.2107 478200 97.46 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 57.5084519255 Å2
Refinement stepCycle: LAST / Resolution: 2.287→72.7 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms64749 0 680 2590 68019
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0079830258614767146
X-RAY DIFFRACTIONf_angle_d0.93966280463391420
X-RAY DIFFRACTIONf_chiral_restr0.0557383585759945
X-RAY DIFFRACTIONf_plane_restr0.0060080907095911943
X-RAY DIFFRACTIONf_dihedral_angle_d6.8659244169254589
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.3131-2.34030.35087730.304115060X-RAY DIFFRACTION96.9327782539
2.3403-2.36890.3539277288728290.29396421956315063X-RAY DIFFRACTION97.3595540036
2.3689-2.39890.3615391320147420.28576892824715379X-RAY DIFFRACTION97.3666727064
2.3989-2.43040.339893215268190.28232194801914984X-RAY DIFFRACTION97.3990755008
2.4304-2.46370.319359860578550.28479829009415009X-RAY DIFFRACTION96.8379929191
2.4637-2.49890.3113769617528230.26326473467515011X-RAY DIFFRACTION97.5540632124
2.4989-2.53620.3091215548347770.25887764169415387X-RAY DIFFRACTION97.7681001633
2.5362-2.57580.3269855294148140.25748242081815169X-RAY DIFFRACTION97.8271514261
2.5758-2.61810.3118366726777860.2564379441215194X-RAY DIFFRACTION97.6235567231
2.6181-2.66320.3330614851047920.28714003827215053X-RAY DIFFRACTION96.6217452284
2.6632-2.71170.3215584195238690.26423754798815015X-RAY DIFFRACTION97.7597242738
2.7117-2.76380.2803030198477220.24493496729915263X-RAY DIFFRACTION97.9713164991
2.7638-2.82020.2828767738617950.24463224249715295X-RAY DIFFRACTION98.0201035638
2.8202-2.88160.3207048234827440.24522592322515273X-RAY DIFFRACTION97.981280969
2.8816-2.94860.2764260718638470.2359027355715120X-RAY DIFFRACTION97.9029983445
2.9486-3.02230.2842663588119290.22505522267615230X-RAY DIFFRACTION98.1772890212
3.0223-3.1040.2727037257148650.22745297622315148X-RAY DIFFRACTION98.154958931
3.104-3.19540.2619215697348740.22090112643915233X-RAY DIFFRACTION98.2913284921
3.1954-3.29850.2595676684199190.21321983808715229X-RAY DIFFRACTION98.5655862785
3.2985-3.41640.237664326898380.21159127098515228X-RAY DIFFRACTION98.6188693143
3.4164-3.55320.2634867709188180.19333412989115342X-RAY DIFFRACTION98.7473266117
3.5532-3.71490.23623377218430.18992115211515352X-RAY DIFFRACTION98.7981942411
3.7149-3.91080.2313963808778700.17646276958615196X-RAY DIFFRACTION98.691565821
3.9-4.90.3765592985837230.31868409052313739X-RAY DIFFRACTION88.6314886315
3.9108-4.15580.2016247328438120.16690504959715396X-RAY DIFFRACTION98.8413221125
4.1558-4.47660.1989758626527360.15595873887115495X-RAY DIFFRACTION98.9272871335
4.4766-4.9270.1811116606017710.1561459174915332X-RAY DIFFRACTION98.9796545577
4.927-5.63970.2350222657778570.18147826311115360X-RAY DIFFRACTION99.0774682307
5.6397-7.10450.2538041356718330.21003034011215437X-RAY DIFFRACTION99.1287394139
7.1045-72.70.2200057962446440.19381254207513903X-RAY DIFFRACTION89.0923566879
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)
13.086713353910.837199667611-0.988663452825.15231313909-0.7860165056262.638069372510.0266528883209-0.00518723717329-0.0787996913348-0.7023907578540.130859077546-0.006822088401070.01412476378320.0538074517903-0.1917675945390.5525881700260.0630301351271-0.07502822839180.3070083983640.007962454438890.267057901016-44.5755152974-28.553554990459.3161621701
26.157913001741.51635305682-0.3848953251454.82680843174-0.01811695083744.886184472130.08637567334090.4743112185750.105323992162-0.986042859491-0.0254157892495-0.311268570905-0.03942472288610.149647675367-0.01116698584020.5117909840260.08561221123710.03301669064270.345218817848-0.008410902320440.367234379307-37.340335404-36.368778530361.1675724173
36.6035919897-0.5812423961281.42509634317.18529041167-1.391517050617.88139418979-0.0005981918549751.04034114907-0.52413910261-1.449284849070.0734660081522-0.524336820390.1045323643370.9600260213720.0221944606681.250126391940.107185334686-0.1580959233010.66253704861-0.1277687464660.61041068589-44.7632628642-42.221708119747.7499301541
41.830403317780.2286186623330.4182428764281.5656830166-0.4162077189761.404527732350.2899411872790.26124825573-0.360621860995-0.913872487055-0.08857125780470.9391204811780.145817655214-0.469917114011-0.155188488470.8002672955020.106395319728-0.3435399276380.499949957007-0.005242762306850.624849080582-61.9951724045-29.5740360853.56942909
51.457074077540.6736360783170.1649020378132.84823333526-0.5572058909330.7139630032380.278617490467-0.1999583742510.19965743376-0.161955181263-0.1260271236850.339660325081-0.664763549673-0.109228539776-0.1907833215510.6695646042610.08975376653080.03299614492110.472163919118-0.005690443869040.3359854415-47.1763445644-15.730314941366.1824125044
61.783281908390.2077503647110.6158717733491.25263961119-0.6879711361162.649049110370.04438149890690.129343383590.350318434914-0.035751779730.0474985774773-0.0351811268606-0.6945748264710.488517231896-0.05828288532090.713554648575-0.1032316508820.250049762580.446510062297-0.01762327572370.52405591499-27.9668283514-4.576369548263.8243289622
74.51088615662-1.973636876130.8546407886165.03880804686-0.187409261053.54527293105-0.00903850539611.240575760760.542646096971-0.7004233215480.150228877862-0.479905859177-0.09496931056820.207759172369-0.1523763966671.01882857803-0.0006754359494730.2520177293870.6191526654210.09294800168780.449972559171-31.782006835-4.5275222631846.2779756954
83.13749141291-1.21715865604-0.2548591845575.179568291450.7575113691862.68112606438-0.197887319217-0.0133950380929-0.06188431749720.1549212365550.33291952204-0.122257348071-0.08330603904530.150125572994-0.1380648984440.276531071956-0.06815877527170.021283744350.321862585087-0.07589474269940.347027115286-18.262961693-29.218158094388.129628362
91.55212314462-1.32081882421.130727644785.746347937261.365831535353.60565535755-0.0231688519657-0.213731615682-0.03401328862370.0589851043929-0.1551590668330.172337261974-0.350168556897-0.1797847724230.09151434202030.337142976707-0.1078964183510.06905774665080.424125522157-0.05563269286310.49571639469-25.4270337812-36.96188391485.7757866472
101.86884104717-1.616304067041.673400477937.524438947430.4356887745644.2102723062-0.225667475016-0.485603594185-0.04720857107691.043709572930.406944333801-0.1866275612460.611895947408-0.196604774682-0.2245408509950.5735585588620.0609110876754-0.03415370561520.489949361838-0.1662342680290.522551831052-14.7536690895-39.080357924494.2401114302
111.406628370340.7517185955610.031307285572.466491300640.4311752282421.61818608512-0.388138670839-0.0983937719710.1553918207670.726823849710.434227046789-1.3235520402-0.0009731213815160.644232561004-0.03809885975970.6089635948010.138420995113-0.2572768559090.657235673183-0.3133456202171.070326106810.573580267617-30.030837474894.67442448
121.36066620959-1.147441518680.4565081601213.242080076080.7550145823361.44333336463-0.07841755107060.0268036008710.411843518105-0.4279152325660.23195739968-0.73398776978-0.5253895218880.271611075876-0.137590709860.44168647027-0.1058682401150.06010020436670.473732387601-0.1079897555640.60473289308-15.8495679333-15.873186165781.7809311168
131.76424667453-0.7226874396791.115286400112.047255832170.1779860078153.76440152008-0.270891713252-0.4508530376650.306369964470.1566608687170.248661433693-0.237034672307-0.605942888798-0.5413033620280.01040950893710.5899876753910.1086764493520.1135611549280.504792019378-0.1070595151610.444405338994-33.9420963567-5.2357464483189.0719130343
141.70395316829-1.27475483568-0.5929461709664.71943692037-1.071884901712.86876097369-0.04990022717080.06017368892550.04050454337010.0738979943160.1635754825140.240253549778-0.007827141159840.149466657455-0.1113709590360.191814528029-0.04928187181450.008730360805680.3992389340710.05288294335070.384814453462-42.9202517936-48.924219997889.2812147556
155.17366720965-0.979175711260.7579230754447.59017509799-2.173220927678.489791143150.0439826616977-0.195947817342-0.1711982512920.04101668381750.0113686314856-0.376841034898-0.332403834440.4235385557710.01457677327480.252869007807-0.08127204968880.04144126366780.3732668677290.01347833221410.342230551229-38.115010331-39.268718950886.2731586347
164.90958708913-0.9263827823690.2437360657819.00035048205-4.626191447752.58422795564-0.30024047792-0.6393850594490.3835328321591.01843454522-0.149781040385-0.502300572649-0.7239977152551.020500383490.4129050218030.5999575402090.0003273099862130.06476816928910.554474965912-0.01512367830240.547156822462-42.4508802728-33.8543190609100.38862204
171.21916543911-0.848693930263-0.4844063147021.880964638010.2284576739470.873837193221-0.0593871005939-0.130489467272-0.151105761070.1794442581190.159276726220.536505470024-0.0241997220742-0.016056784633-0.07342439513230.206981046959-0.002896828478720.05068774367120.4155209597730.1069544623380.487664097701-45.1667438752-58.30966949890.3494846752
183.019950586050.8901027078170.1394724270045.205097346520.9857641122712.330489895650.1137788953410.01725978779830.348793910375-1.087323948230.0213012417850.0262593809941-0.268936079631-0.045947159315-0.2040811425230.6589760430140.07439434082040.1032046628770.2979995087160.001606105580260.32879820449-20.0729393912-48.533323425757.0327795969
194.44805179512-0.0875848665253-2.180488713695.247717802750.08872857366013.504560285840.1484492683280.2982099527480.340720742738-1.2923162791-0.1520381306960.130537538743-0.2565187074130.0590662160012-0.109403724320.6021649426940.09083307593550.0455847390810.316798694398-0.001685795206890.338709367291-24.9129777703-38.83625158260.9408043332
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737.18191638904-2.197682839882.812337806467.133295632183.638113052957.080692978590.0815016592159-1.39004891921-0.9770839244491.618984764370.03792453630770.3214711355980.458617369276-1.174374661090.1071288014821.39185547101-0.311033777798-0.1761790909840.6863526841660.1828065701690.623376977745-18.4702068269-42.2498398479183.620846146
742.23537261135-0.4191952432930.6569828841941.184893279720.3349996290491.513017589750.325521504398-0.285430241195-0.2631719840220.862904219341-0.0870071246634-0.7711070517410.1646940754020.461365742548-0.2202534884590.786146088647-0.17659155124-0.2745728406210.4762715906270.005564946237910.525265114405-1.53539084216-29.6222818137178.003570125
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775.935082055841.58774225260.2705438746494.81574721296-0.725568474265.040115958090.2416159528310.205551028452-0.0701822461057-0.968189740609-0.410297342654-0.382665779028-0.2082370985270.08605844348330.1653285589460.5865878479280.1562337916080.006011310440380.3538092804390.01218351330950.3897192029349.00439136613-107.96074393918.5555237391
786.634920403231.664147331242.990043310027.13174705406-3.311357667266.895930243290.03183686516871.69984197077-0.541622377321-2.068237042790.370030799932-1.049452580151.017554772811.15722761056-0.3061494145041.464709203430.118610855030.03733735416130.674972507614-0.1045522435560.6159464149291.96637209196-114.5361036744.86964087203
791.110462672190.6787611716460.3049592148033.52686229597-0.1433763751981.139892875550.05203985975210.1157886528320.0752445682383-0.7813034141490.06913314518620.644624912660.138448999132-0.0764506644864-0.08954381344530.4730348968660.0913709494732-0.09714497936240.3615899687990.06649676731540.397550397483-1.67975266892-90.738884107515.0236300887
804.37495108059-0.4861400594871.943769038094.1444584615-0.6668278485082.99337190258-0.3103191932540.7816257090630.596204027613-1.427427713460.105735394392-0.1786566995240.1946126685040.784135351503-0.02110580175751.135183046590.02441566400030.2219620685440.6539647742610.06877138788160.26701505211115.8558936576-76.87436761142.20734479699
813.39247559795-1.89851115139-0.7591517503975.718036902221.330468358562.72742653974-0.1487119284430.113587701112-0.1432039746660.7673196015610.0259948830156-0.1010746636380.173209117486-0.111164198678-0.02349891877330.430884238167-0.0759597749316-0.09401196174550.2796713254320.0009446787520390.31501754627326.3643793554-97.841214262346.380726298
825.37321570759-0.2117220429641.316748836175.539178674330.1705303964544.852540184190.0155711683057-0.02760106614220.03938643473420.844221311318-0.0864695856460.07952280097880.25572948911-0.2581392040360.01431324951090.493736429707-0.1128836058470.001495831770110.302084898622-0.01480929508410.32706969530321.3849776582-107.57957236243.5864294389
834.75171379434-2.07753991111.816328342919.007077520534.827301522818.44796551076-0.500309226836-1.14086154828-0.5258766428922.144792344760.261750804520.393607631331.48299823307-0.8316989802880.2905398294351.2725838045-0.121437334808-0.1746976746880.6015652612960.1375288434640.65795543550226.1959590203-113.07730018457.5613270755
841.407531044480.9588339174630.4825105829150.5603355226270.4904670625791.439914488510.0804247819308-0.110209636753-0.08202686365390.5266096982050.244200482961-1.209061102920.2131587643490.440174105634-0.3330623761930.581951790955-0.0284153509945-0.3392123684470.529668871252-0.1548199542430.93244675878644.6966282184-96.703938835750.361076929
850.439229857281-0.5185239106130.492859171140.736715038607-0.2545949328281.384985813620.0806540694907-0.36187696411-0.2081104179241.168673588930.161674162886-1.33132701710.1520017856460.461032419722-0.2924991855031.107314215920.031673529958-0.5569664486880.58900567316-0.06242261548450.99094051844541.6579781831-107.06933882657.0146208286
860.976185633806-0.6942603715320.3898226642973.37874682346-0.04762967115111.325147980430.04032700421640.09482465476620.1526369868040.2218911297280.0229421711683-0.276547232502-0.178094317318-0.0744139648395-0.07201650134010.333905225638-0.01823039986470.06315615186290.325922724691-0.006542561150970.33289985912917.7726419309-79.807114957239.8544831628
874.796163685531.15089830832-0.8036315937156.002187090870.5957882470583.32334860819-0.0707343573417-1.042842055760.498102987761.103192010370.3302122810760.0235967957771-0.122773768235-0.0409768901771-0.2881022008830.9098700600010.03266639824560.01697993683470.500090584684-0.04601926195270.31058296719412.9512907599-75.229225351957.9665829168
882.962165091991.20059280156-0.2464969676383.94513853986-0.3000976856861.739296501650.1370138539880.0501290441761-0.2110096066210.0512443894347-0.0631585688712-0.3951398903290.005826062568580.112924962273-0.09617521476780.2035827006270.100337061205-0.01729036410540.3231151060940.01234764856870.2128004495453.6840064768-98.461399051199.5896388495
893.567658031291.094981142542.734569491134.50503509816-0.4622057727073.784550692150.1634324897170.515610873487-0.396714707494-0.380232952825-0.058370242827-0.4430265103330.4285031571820.625769807884-0.08396574078250.3648390904430.139699461045-8.22890016233E-50.462905447582-0.05068856308860.4251023234166.74890615265-110.34729218897.0965178226
901.760427459560.6849511971010.4509226766481.403214661920.03156822522240.682713762360.09629671067540.1663164706610.13133024237-0.11096991448-0.004620646742210.04103238958190.0168270781960.0146625765018-0.08226043345960.216604551990.07671400984740.0574430734530.3942807653260.04435286554960.2393224150741.29063807262-89.112128229598.3605602669
911.7861013447-0.566478815272-0.05682376457863.615460671820.4640367591141.957778580510.0458721882904-0.0861950451275-0.02848096363240.0005514012582270.001669614495060.2315676679010.0371258350118-0.149715447652-0.03632655297480.19505517168-0.05367686808080.01555348811510.400220773946-0.0187583393790.27452017466725.9916702576-98.3830925261132.038065248
925.43335369749-0.6948945314261.657376690996.22329759997-0.8067311960893.416683783210.243317580905-0.235496759898-0.203842902182-0.148873953324-0.1945703436690.5830264752340.123482484737-0.262549580989-0.01231869162350.265190380483-0.0632151438387-0.04409309587910.3995635811380.01884122213790.30251152567621.1924469376-108.019534855128.746966804
931.73417831938-1.208414094281.453305319296.248867271690.2666499148582.950698168650.0913564880716-0.396622611008-0.4517866836020.7312347269850.1787410146590.5363176005220.46018727473-0.514778619291-0.1994917782730.341614581482-0.07936076185410.0428512737510.4632215962220.04518626337970.35614859454728.965096894-109.775732539138.417589952
942.167480952850.9275951427960.3902060287622.979667330440.8980325512391.498788908990.152186044602-0.276211839295-0.08399651566570.3585183508650.0480175594792-0.4900615454720.1918667122350.294081302387-0.1803187256990.234355254007-0.00606849725136-0.04636438007550.441412183979-0.07310006648010.31037820544344.3336029472-100.871359509140.217803075
951.3966617874-0.8706727112830.5331911450391.28792680235-0.4512604192790.9480642906730.082471229023-0.07760022198210.27817961304-0.0628271253931-0.0100926643915-0.0332729370695-0.0755197536353-0.0659153823382-0.08065048100210.254067349143-0.02979434029650.05708170368540.431612021205-0.04589764711470.36579279713419.0266984397-81.071953347123.852226893
961.95374078273-0.2975513205440.5793968284913.90072902613-0.2650446577151.867466848520.0113536292446-0.6558126248670.4533291048140.4254321353120.01826529309280.210421228926-0.118038276935-0.436257399066-0.06919962181380.24054495281-0.01848636869940.1097630430260.566944272457-0.1071082948450.37288416957811.267336338-75.6735729327140.053715706
972.70410166454-0.733114720502-0.5770267451854.764799564760.8523423313032.125114042270.0962295914405-0.128641269583-0.03156536429310.874213930327-0.0341772774116-0.02329355049770.103518874301-0.04097334143010.007299812686220.528612280415-0.082800268033-0.06547703686870.312624868295-0.02700493447540.29178355774-19.328533675-27.96753659774.67388140888
984.721240767420.1382288719361.609769985063.22167699808-0.4103338861563.492639143850.236392464225-0.2054142068660.1601420554880.954139978769-0.2300952984260.1541473409610.257984718286-0.0827297733289-0.03762086582160.626370864862-0.1227929683720.002528792040320.341152681591-0.03993664896540.418834556244-24.2969629482-37.41729579051.22652509
991.20606452961-1.203695006521.840317325575.64905934851-1.220109439832.975706735720.199714623841-0.441621169214-0.4124832759121.706586309820.2986980645610.1361688231050.691480912883-0.476554907046-0.4250575130161.09856058065-0.154173915285-0.1863849629910.5019476781070.03685931637040.481035494694-15.9982849431-39.488674028410.5514669158
1001.19657026363-0.3472538405260.4076130425883.552200949530.4593276024941.109796399210.0874934512843-0.1515128705020.02278648568081.002619089930.0492519297336-0.5109031384420.2171191848410.0159288966468-0.07282813074360.583886382672-0.0731818950443-0.09478314724080.352697610716-0.03748708693940.366907808539-17.3964705445-17.69972039756.18739895537
1012.831769785331.30107824822-0.8284062385894.41915994683-1.165278480212.47748833353-0.0941351812311-0.06351284720870.0168532075736-0.6128084254680.1215611433540.4607733423710.1184698065450.146132892744-0.03309250189180.3881380212110.025156569261-0.1218085422940.3032340094350.01729723536830.371181571425-43.087049374-27.0702171806-26.7638944376
1024.545900320790.639056399339-0.05237457348744.59972276507-0.227449753763.67421419314-0.0614159306733-0.0393390246712-0.0323408507797-0.5222163291230.0390499350323-0.06263419660250.2432672578510.1804892425510.01518256148910.3958542222060.07197228654-0.05098195971840.2979175129520.02818281068130.402872950967-37.704675965-36.5430746084-24.1889043645
1035.284726547860.1119990490751.174679485158.40998758542-4.199097386989.34326699347-0.2910479427870.878123174573-0.363425914117-1.5890772418-0.227310089255-0.07394860607690.9149762187351.187081786760.5857934239341.135088405090.0417024108199-0.2057162381780.557258087497-0.0362906176550.580112369947-42.9378999089-42.3419194905-38.2249517902
1041.86987758993-1.093439652250.4870207054020.623635518109-0.3572564071071.530149882930.04910574307120.10728234544-0.0661693275626-0.5838342820610.1271373378041.175771713240.208078559864-0.432162037565-0.2555028482790.519041102659-0.00701563825187-0.3546651185870.4706460965090.1218186840290.932637496508-61.3899029319-25.9681913441-30.9140670982
1051.200295631580.62683738860.3074973421073.11605341909-0.03811112609751.327939469020.010818904830.05155542646940.0758428672043-0.5005519265260.08226896807340.5816878298950.0191000472277-0.022008888013-0.05188269971290.3368599466060.0274277566306-0.05270418481090.3080838666350.02950364112830.377996247763-40.711472057-16.1299465418-24.6842865548
1064.34192206313-0.951180379578-0.4016647592375.69563815263-0.6941346532653.6535381774-0.1958575477220.9613504773010.297125319119-1.096359179610.289584150447-0.0530202908606-0.1435198591020.294268407871-0.1151915881370.824998961006-0.1223642195540.02890253276560.5355081944740.005708743310930.281807418047-29.6190526186-4.56315770482-38.2450761604
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 6 through 66 )
2X-RAY DIFFRACTION2chain 'A' and (resid 67 through 96 )
3X-RAY DIFFRACTION3chain 'A' and (resid 97 through 124 )
4X-RAY DIFFRACTION4chain 'A' and (resid 125 through 254 )
5X-RAY DIFFRACTION5chain 'A' and (resid 255 through 304 )
6X-RAY DIFFRACTION6chain 'A' and (resid 305 through 392 )
7X-RAY DIFFRACTION7chain 'A' and (resid 393 through 420 )
8X-RAY DIFFRACTION8chain 'B' and (resid 6 through 66 )
9X-RAY DIFFRACTION9chain 'B' and (resid 67 through 96 )
10X-RAY DIFFRACTION10chain 'B' and (resid 97 through 141 )
11X-RAY DIFFRACTION11chain 'B' and (resid 142 through 255 )
12X-RAY DIFFRACTION12chain 'B' and (resid 256 through 304 )
13X-RAY DIFFRACTION13chain 'B' and (resid 305 through 420 )
14X-RAY DIFFRACTION14chain 'C' and (resid 6 through 57 )
15X-RAY DIFFRACTION15chain 'C' and (resid 58 through 96 )
16X-RAY DIFFRACTION16chain 'C' and (resid 97 through 124 )
17X-RAY DIFFRACTION17chain 'C' and (resid 125 through 420 )
18X-RAY DIFFRACTION18chain 'D' and (resid 6 through 57 )
19X-RAY DIFFRACTION19chain 'D' and (resid 58 through 95 )
20X-RAY DIFFRACTION20chain 'D' and (resid 96 through 124 )
21X-RAY DIFFRACTION21chain 'D' and (resid 125 through 392 )
22X-RAY DIFFRACTION22chain 'D' and (resid 393 through 420 )
23X-RAY DIFFRACTION23chain 'E' and (resid 6 through 66 )
24X-RAY DIFFRACTION24chain 'E' and (resid 67 through 96 )
25X-RAY DIFFRACTION25chain 'E' and (resid 97 through 124 )
26X-RAY DIFFRACTION26chain 'E' and (resid 125 through 254 )
27X-RAY DIFFRACTION27chain 'E' and (resid 255 through 304 )
28X-RAY DIFFRACTION28chain 'E' and (resid 305 through 392 )
29X-RAY DIFFRACTION29chain 'E' and (resid 393 through 420 )
30X-RAY DIFFRACTION30chain 'F' and (resid 6 through 66 )
31X-RAY DIFFRACTION31chain 'F' and (resid 67 through 96 )
32X-RAY DIFFRACTION32chain 'F' and (resid 97 through 124 )
33X-RAY DIFFRACTION33chain 'F' and (resid 125 through 254 )
34X-RAY DIFFRACTION34chain 'F' and (resid 255 through 304 )
35X-RAY DIFFRACTION35chain 'F' and (resid 305 through 392 )
36X-RAY DIFFRACTION36chain 'F' and (resid 393 through 420 )
37X-RAY DIFFRACTION37chain 'G' and (resid 6 through 57 )
38X-RAY DIFFRACTION38chain 'G' and (resid 58 through 96 )
39X-RAY DIFFRACTION39chain 'G' and (resid 97 through 141 )
40X-RAY DIFFRACTION40chain 'G' and (resid 142 through 420 )
41X-RAY DIFFRACTION41chain 'H' and (resid 6 through 66 )
42X-RAY DIFFRACTION42chain 'H' and (resid 67 through 96 )
43X-RAY DIFFRACTION43chain 'H' and (resid 97 through 141 )
44X-RAY DIFFRACTION44chain 'H' and (resid 142 through 392 )
45X-RAY DIFFRACTION45chain 'H' and (resid 393 through 420 )
46X-RAY DIFFRACTION46chain 'I' and (resid 6 through 57 )
47X-RAY DIFFRACTION47chain 'I' and (resid 58 through 96 )
48X-RAY DIFFRACTION48chain 'I' and (resid 97 through 141 )
49X-RAY DIFFRACTION49chain 'I' and (resid 142 through 208 )
50X-RAY DIFFRACTION50chain 'I' and (resid 209 through 304 )
51X-RAY DIFFRACTION51chain 'I' and (resid 305 through 392 )
52X-RAY DIFFRACTION52chain 'I' and (resid 393 through 420 )
53X-RAY DIFFRACTION53chain 'J' and (resid 6 through 57 )
54X-RAY DIFFRACTION54chain 'J' and (resid 58 through 96 )
55X-RAY DIFFRACTION55chain 'J' and (resid 97 through 124 )
56X-RAY DIFFRACTION56chain 'J' and (resid 125 through 392 )
57X-RAY DIFFRACTION57chain 'J' and (resid 393 through 420 )
58X-RAY DIFFRACTION58chain 'K' and (resid 6 through 57 )
59X-RAY DIFFRACTION59chain 'K' and (resid 58 through 96 )
60X-RAY DIFFRACTION60chain 'K' and (resid 97 through 124 )
61X-RAY DIFFRACTION61chain 'K' and (resid 125 through 208 )
62X-RAY DIFFRACTION62chain 'K' and (resid 209 through 420 )
63X-RAY DIFFRACTION63chain 'L' and (resid 6 through 66 )
64X-RAY DIFFRACTION64chain 'L' and (resid 67 through 96 )
65X-RAY DIFFRACTION65chain 'L' and (resid 97 through 124 )
66X-RAY DIFFRACTION66chain 'L' and (resid 125 through 304 )
67X-RAY DIFFRACTION67chain 'L' and (resid 305 through 420 )
68X-RAY DIFFRACTION68chain 'M' and (resid 6 through 96 )
69X-RAY DIFFRACTION69chain 'M' and (resid 97 through 141 )
70X-RAY DIFFRACTION70chain 'M' and (resid 142 through 420 )
71X-RAY DIFFRACTION71chain 'N' and (resid 6 through 57 )
72X-RAY DIFFRACTION72chain 'N' and (resid 58 through 96 )
73X-RAY DIFFRACTION73chain 'N' and (resid 97 through 124 )
74X-RAY DIFFRACTION74chain 'N' and (resid 125 through 254 )
75X-RAY DIFFRACTION75chain 'N' and (resid 255 through 420 )
76X-RAY DIFFRACTION76chain 'O' and (resid 6 through 66 )
77X-RAY DIFFRACTION77chain 'O' and (resid 67 through 96 )
78X-RAY DIFFRACTION78chain 'O' and (resid 97 through 124 )
79X-RAY DIFFRACTION79chain 'O' and (resid 125 through 392 )
80X-RAY DIFFRACTION80chain 'O' and (resid 393 through 420 )
81X-RAY DIFFRACTION81chain 'P' and (resid 6 through 57 )
82X-RAY DIFFRACTION82chain 'P' and (resid 58 through 96 )
83X-RAY DIFFRACTION83chain 'P' and (resid 97 through 124 )
84X-RAY DIFFRACTION84chain 'P' and (resid 125 through 208 )
85X-RAY DIFFRACTION85chain 'P' and (resid 209 through 255 )
86X-RAY DIFFRACTION86chain 'P' and (resid 256 through 392 )
87X-RAY DIFFRACTION87chain 'P' and (resid 393 through 420 )
88X-RAY DIFFRACTION88chain 'Q' and (resid 6 through 57 )
89X-RAY DIFFRACTION89chain 'Q' and (resid 58 through 124 )
90X-RAY DIFFRACTION90chain 'Q' and (resid 125 through 420 )
91X-RAY DIFFRACTION91chain 'R' and (resid 6 through 57 )
92X-RAY DIFFRACTION92chain 'R' and (resid 58 through 96 )
93X-RAY DIFFRACTION93chain 'R' and (resid 97 through 141 )
94X-RAY DIFFRACTION94chain 'R' and (resid 142 through 255 )
95X-RAY DIFFRACTION95chain 'R' and (resid 256 through 370 )
96X-RAY DIFFRACTION96chain 'R' and (resid 371 through 420 )
97X-RAY DIFFRACTION97chain 'W' and (resid 6 through 57 )
98X-RAY DIFFRACTION98chain 'W' and (resid 58 through 96 )
99X-RAY DIFFRACTION99chain 'W' and (resid 97 through 141 )
100X-RAY DIFFRACTION100chain 'W' and (resid 142 through 420 )
101X-RAY DIFFRACTION101chain 'T' and (resid 6 through 57 )
102X-RAY DIFFRACTION102chain 'T' and (resid 58 through 96 )
103X-RAY DIFFRACTION103chain 'T' and (resid 97 through 124 )
104X-RAY DIFFRACTION104chain 'T' and (resid 125 through 208 )
105X-RAY DIFFRACTION105chain 'T' and (resid 209 through 392 )
106X-RAY DIFFRACTION106chain 'T' and (resid 393 through 420 )

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