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- PDB-4tzg: Crystal structure of eCGP123, an extremely thermostable green flu... -

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Basic information

Entry
Database: PDB / ID: 4tzg
TitleCrystal structure of eCGP123, an extremely thermostable green fluorescent protein
ComponentsFluorescent Protein
KeywordsFLUORESCENT PROTEIN / thermostable / engineered
Function / homologyGreen Fluorescent Protein / Green fluorescent protein / Beta Barrel / Mainly Beta
Function and homology information
Biological speciessynthetic construct (others)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.1 Å
AuthorsClose, D.W. / Don Paul, C. / Traore, D.A.K. / Wilce, M.C.J. / Prescott, M. / Bradbury, A.R.M.
CitationJournal: Proteins / Year: 2015
Title: Thermal green protein, an extremely stable, nonaggregating fluorescent protein created by structure-guided surface engineering.
Authors: Close, D.W. / Paul, C.D. / Langan, P.S. / Wilce, M.C. / Traore, D.A. / Halfmann, R. / Rocha, R.C. / Waldo, G.S. / Payne, R.J. / Rucker, J.B. / Prescott, M. / Bradbury, A.R.
History
DepositionJul 10, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 22, 2014Provider: repository / Type: Initial release
Revision 1.1Feb 4, 2015Group: Derived calculations
Revision 1.2Jun 3, 2015Group: Database references
Revision 1.3Feb 17, 2016Group: Database references
Revision 1.4Jun 1, 2016Group: Data collection
Revision 1.5Nov 22, 2017Group: Derived calculations / Refinement description / Category: pdbx_struct_oper_list / software / Item: _pdbx_struct_oper_list.symmetry_operation
Revision 1.6Sep 27, 2023Group: 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
Revision 2.0Nov 15, 2023Group: Atomic model / Data collection / Derived calculations
Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / chem_comp_atom / chem_comp_bond / pdbx_validate_rmsd_angle / struct_conn
Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _atom_site_anisotrop.pdbx_auth_atom_id / _atom_site_anisotrop.pdbx_label_atom_id / _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_1 / _chem_comp_bond.atom_id_2 / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr2_label_atom_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Fluorescent Protein
B: Fluorescent Protein
C: Fluorescent Protein
D: Fluorescent Protein
E: Fluorescent Protein
F: Fluorescent Protein
G: Fluorescent Protein
H: Fluorescent Protein


Theoretical massNumber of molelcules
Total (without water)225,9938
Polymers225,9938
Non-polymers00
Water18,5731031
1
A: Fluorescent Protein


Theoretical massNumber of molelcules
Total (without water)28,2491
Polymers28,2491
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: Fluorescent Protein


Theoretical massNumber of molelcules
Total (without water)28,2491
Polymers28,2491
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
3
C: Fluorescent Protein


Theoretical massNumber of molelcules
Total (without water)28,2491
Polymers28,2491
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
4
D: Fluorescent Protein


Theoretical massNumber of molelcules
Total (without water)28,2491
Polymers28,2491
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
5
E: Fluorescent Protein


Theoretical massNumber of molelcules
Total (without water)28,2491
Polymers28,2491
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
6
F: Fluorescent Protein


Theoretical massNumber of molelcules
Total (without water)28,2491
Polymers28,2491
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
7
G: Fluorescent Protein


Theoretical massNumber of molelcules
Total (without water)28,2491
Polymers28,2491
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
8
H: Fluorescent Protein


Theoretical massNumber of molelcules
Total (without water)28,2491
Polymers28,2491
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)74.6299, 75.3804, 84.5129
Angle α, β, γ (deg.)90.9592, 89.8211, 104.031
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
Fluorescent Protein /


Mass: 28249.162 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) synthetic construct (others) / Plasmid: pETCK3 / Production host: Escherichia coli (E. coli) / Strain (production host): Nova Blue DE3
#2: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1031 / Source method: isolated from a natural source / Formula: H2O
Sequence detailsCRQ is the chromophore that folds from the amino acids QYG, which are encoded in the original ...CRQ is the chromophore that folds from the amino acids QYG, which are encoded in the original sequence. MGAHA represents N-terminal residues added when expressed from the plasmid. SGGGSGGGASGKPIPNPLLGLDSTHHHHHH are C-terminal SV5 and His Tags.

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 2.26 Å3/Da / Density % sol: 45.6 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 0.2 M Tris-HCl pH 8.0, 22.5% (w/v) PEG 3350, 0.2 M MgCl2

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU RUH3R / Wavelength: 1.542 Å
DetectorType: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: May 15, 2009
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.542 Å / Relative weight: 1
ReflectionResolution: 2.1→29.85 Å / Num. obs: 98476 / % possible obs: 94.4 % / Redundancy: 2 % / Biso Wilson estimate: 33.3936056739 Å2 / Net I/σ(I): 9.6

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Processing

Software
NameVersionClassification
PHENIX1.9_1685refinement
MOSFLM1.9_1685data reduction
SCALAdata scaling
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3ADF
Resolution: 2.1→29.85 Å / SU ML: 0.231082958389 / Cross valid method: FREE R-VALUE / σ(F): 1.96706026102 / Phase error: 22.3957155672
RfactorNum. reflection% reflection
Rfree0.203299488364 4885 4.96256488922 %
Rwork0.167453291166 93552 -
obs0.16923286509 98437 94.4049639881 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 45.3200752535 Å2
Refinement stepCycle: LAST / Resolution: 2.1→29.85 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14341 0 0 1031 15372
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0044605542817214733
X-RAY DIFFRACTIONf_angle_d0.92862466086119838
X-RAY DIFFRACTIONf_chiral_restr0.03483209682032012
X-RAY DIFFRACTIONf_plane_restr0.0033934436612557
X-RAY DIFFRACTIONf_dihedral_angle_d13.19763467495658
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.1-2.12390.2890907388031610.2453227032383047X-RAY DIFFRACTION91.266002845
2.1239-2.14880.2774244120461510.2439113620893042X-RAY DIFFRACTION92.2565732447
2.1488-2.1750.2721963338531500.233424783433017X-RAY DIFFRACTION91.5847310584
2.175-2.20260.2581310679121600.2333351926553072X-RAY DIFFRACTION92.0797720798
2.2026-2.23150.2625637789861640.2309014210793037X-RAY DIFFRACTION92.6483357453
2.2315-2.26210.2443877201511600.2225743141353029X-RAY DIFFRACTION92.2476135377
2.2621-2.29440.2736039344661590.2218171638313077X-RAY DIFFRACTION92.4835667334
2.2944-2.32860.2521654918061780.2130970888963027X-RAY DIFFRACTION92.9524361949
2.3286-2.3650.2766925651521680.2159512608723072X-RAY DIFFRACTION93.1034482759
2.365-2.40380.2543427384911570.2039915513383097X-RAY DIFFRACTION93.2378223496
2.4038-2.44520.2237050054571530.2016516501043059X-RAY DIFFRACTION92.9398148148
2.4452-2.48960.2235927298691690.2018522206963125X-RAY DIFFRACTION93.8461538462
2.4896-2.53750.2461096559671490.2028924035293044X-RAY DIFFRACTION93.9393939394
2.5375-2.58930.2625776308031590.2008053498463140X-RAY DIFFRACTION94.0153889997
2.5893-2.64550.2390515927071550.1944140235793134X-RAY DIFFRACTION94.2136923518
2.6455-2.7070.2311183447481620.1939320727313087X-RAY DIFFRACTION94.2832269298
2.707-2.77470.2466629177551440.1787677572553155X-RAY DIFFRACTION94.5814220183
2.7747-2.84970.2299358954291770.1900631576473101X-RAY DIFFRACTION94.6851530907
2.8497-2.93340.2596898915861700.1964750346583124X-RAY DIFFRACTION94.8459545062
2.9334-3.0280.225408118311830.1895951292343158X-RAY DIFFRACTION95.1309794989
3.028-3.13610.2361748937511690.1817940612693159X-RAY DIFFRACTION95.3581661891
3.1361-3.26160.2061201250231840.178558430353136X-RAY DIFFRACTION95.8429561201
3.2616-3.40980.2164070644311770.1620464199513157X-RAY DIFFRACTION95.5300859599
3.4098-3.58930.1826253431961550.1551202944093178X-RAY DIFFRACTION96.4130749205
3.5893-3.81380.1654976756151540.1455398933333190X-RAY DIFFRACTION96.4522642054
3.8138-4.10750.1659416862381760.1325402378663158X-RAY DIFFRACTION96.6937354988
4.1075-4.51960.1573834293291620.1200974827733236X-RAY DIFFRACTION96.9748858447
4.5196-5.17070.1328363864751570.1202462550043225X-RAY DIFFRACTION97.351755901
5.1707-6.50340.1689130029791510.1385147431913241X-RAY DIFFRACTION97.7803401557
6.5034-29.850.1803693548381710.15537058043228X-RAY DIFFRACTION97.5602755454
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)
13.47737381081-1.05248525091.174134197741.61772643239-0.8302297944873.127688761620.0685206519544-0.16793868834-0.536827895283-0.04987115481430.0290804716460.2862573352260.30146016396-0.198634035305-0.1286618256020.227253433942-0.03351390094280.0602107537730.217568830779-8.88859726924E-50.33839811057-5.305999320898.875416251077.02068936153
20.922020757442-0.381063742524-0.07142039621471.46121340407-0.1932590725031.580539719590.0237184271289-0.0397013287437-0.0833124364935-0.0231189272201-0.005977225613230.1842766106280.0111499246315-0.0277234527382-0.03370916939070.196568852699-0.02017690778350.03074049028930.286677039686-0.004209397644220.251310126009-3.5393475330818.56937324752.18124580113
32.46555789037-0.361839114296-0.2063478116281.586976393560.1173525060262.715263735430.0426962543506-0.00470133561681-0.2767308573360.0296029051812-0.0227576692209-0.1043312038410.1868491110230.26018192081-0.01093008246620.2009923389910.0225175917970.0315179007870.2297509288620.04183994738960.2708417516973.7443799432114.00052290645.96578852926
41.122360620620.03285105247950.616301729260.873935593426-0.2982462983145.769544127080.0990239382821-0.00972275549224-0.00701744592761-0.0527357016563-0.06680397042920.0862854562796-0.2167248682620.0390511212775-0.02764016676780.2247206745930.006874398674620.02436595591560.2553076556070.001185105556150.301151675116-2.7672757202227.38463635452.7514305072
51.911065462030.9153398579121.21949784671.780438229571.023346851154.017607291080.07497024952440.03097730446030.0885421690633-0.009280740361880.0822901636124-0.0675086148424-0.3697400820540.171536124454-0.1678121466370.230446225159-0.0155827088370.02023684438950.2482343623030.01430789714660.2701155393261.551122062126.67200603735.38651053917
61.66743992752-0.2946959271150.6643345574692.0893521326-0.9552376562221.7643205389-0.0533069059635-0.1653534547150.05504527635450.09264374799210.05330291338460.238162095346-0.0477001398959-0.199564620089-0.02098498712580.241485848810.01709025135130.06642108703640.3748089934570.02168394447170.31833487254-9.1831561170722.67538044055.11747821404
73.834834842240.522728024911.049002711631.48062305060.6531383571241.535427367630.07306336586910.0240135271512-0.8884028454330.003091651296690.0530945956527-0.3382903883330.2756687793850.06942856149-0.1568920211810.3216267932890.0208329677830.04843550551590.2349089509340.01433099953460.41211064423328.38070713045.6350175918-4.96409424669
82.06055942670.323394516170.5280714534551.438551560410.5616713302482.595803157960.0269340240935-0.0710214992446-0.262990095310.016102483862-0.0378743276518-0.1117937065060.161681775339-0.1321886104110.002161983902780.1833777817990.003789761141610.03928656144870.1871355472040.005611492220950.21835499563124.786908061713.9975655791-1.42881713071
91.195057146160.19375447250.6638288726621.396362186590.689168729584.70305292755-0.003369440645180.03226597951370.0068690665929-0.16669390999-0.0204857800688-0.11105085869-0.1462465716530.140213618172-0.009559752998990.1997987469260.02119425385180.03036707974390.212815064767-0.005398497646090.22122718983226.959228989323.7504198209-3.31584797678
102.25351426071-0.4351302529822.200666320361.78579084853-0.6382325474725.191927533880.02347849251690.04860324413390.013397717402-0.204494637384-0.0570164274042-0.0468643958231-0.277522328878-0.1630761856510.03009665538060.2440453287940.02169212177050.006177044378180.210279749905-0.0041517106330.24229551901924.691786680425.1856336853-6.49410471418
114.5478570881-0.8914354453512.776240817090.5704172499031.1935366059.44543697184-0.199492815011-0.314483129815-0.08419252917060.0113544158030.04470033592620.068419145912-0.736281565303-0.4318395140550.2055082172470.2237339925640.0160740252680.03295408379440.192355938633-0.000668614731690.22583350441322.920181808223.3773828902-0.913198000013
121.946548427290.3180523098780.6083802834191.561896307370.7960788888162.15174235122-0.1261321304150.143113978079-0.0872739665074-0.1831715066230.0108537435926-0.2377378878030.01171205228850.2551001136170.09459419887970.2042850421980.01932869840750.05737019453680.2454147367260.04121184620290.26817111003734.029619109118.7576494446-3.5246803782
137.020502399940.571103986948-1.974329163562.31549245899-0.7992921860643.212760889340.156168449207-0.03570510160520.6280056888970.0757967614465-0.1018623029280.199370676502-0.4173179396690.222225437344-0.1250075359920.32773691544-0.0327285148072-0.07148293565970.2586706311520.001153455673730.32472610618733.205294480532.874905864438.2493817192
141.258168856850.272914715437-0.2313829626891.45976498586-0.3158651315932.282714068840.001328864646720.009365293051620.1194242261980.0525053162006-0.06436942302190.0845720816118-0.1072090014730.1260889928210.07261236933280.181118219534-0.00926273205092-0.0387879900040.2135139704060.0001227578651340.21367584598333.817064094225.732086223441.2723697412
158.722418940781.677453376263.663546223638.154093571931.875832101187.77250464403-0.205832751864-0.143148404297-0.474234200194-0.3601833050350.115641322437-0.777018544068-0.02960798499240.7663549077380.09799276478860.2510928407540.0216130327910.06086477724850.5259471028960.08608528521850.32337164297450.558320155719.42849501626.6308000779
161.317506035550.1201865152040.0459311051361.070037844280.1261797692324.766989127530.1136465352130.0700804506738-0.02581257041820.048997021608-0.1339280226620.06400743456460.2986982965760.121717182013-0.0661571460210.2131895254180.00634583075323-0.01070671752010.2250019041030.01201032626790.25932289253334.602506920213.585483101441.3247407518
171.82526528923-0.815392563307-1.653796864352.20051188031.363891358165.50337841116-0.0569249002527-0.141364640381-0.045439458433-0.00723930415088-0.0198631056246-0.07371540536380.48649339340.5461340704580.06328971417050.1793566632910.0386717580098-0.004111214602150.2860856281210.03396713558720.2085481451838.95730809614.296703255538.6711526124
180.598787637796-0.33984999791-0.8414031180981.50775779575-0.7838494596114.71959648532-0.0402771011083-0.0654830113030.07082679670480.0296258888157-0.1665300991950.0912318932105-0.0958848805457-0.07996509598140.1811698054640.208737700827-0.0685279765675-0.06055700450050.305385303177-0.0006565538624190.26187771582628.277653618918.690460171443.56113758
191.580992443141.10525579489-1.28550953015.46926752058-3.084988657153.496301021160.08639379078140.1918615178980.0533715942243-0.397639236756-0.01361302517550.490732706190.212613719889-0.0187223321913-0.03004173233660.226573849871-0.0174494802471-0.07952148642960.308915978202-0.04160678132740.23893547351328.149094846917.806318579834.7365404239
205.85820602117-0.0631799446162-1.249350629572.327050031680.1449079414592.65065092199-0.05449201242190.04034611876450.604385604645-0.113241606696-0.016864956534-0.209434800422-0.415846369314-0.01731138818430.03489458976790.32669139543-0.0507512173082-0.04790992649920.2937961889450.001362058330060.313618586815-8.4007390292735.669892268545.4164950418
211.25635042524-0.40134055015-0.3359598396851.663131618520.5673219370932.381315494540.0548971251377-0.1380819641310.2099194102420.0330620910409-0.0780135677745-0.196152035597-0.145581251631-0.05906123193480.0273534713590.191846944757-0.0347275245452-0.03951005724820.278212788503-0.02180845397110.273830700884-9.3075819613128.3734069746.5290417183
229.011408773633.13263534148-1.300421072673.52030763849-0.135180890383.09749656018-0.0102541677938-0.0583527386570.874420866967-0.2218745614-0.04831219439860.178627065711-0.233489035484-0.2271319573120.03535572761380.2746832702320.0531855653898-0.04650086404040.317856780739-0.008450569588760.343654524876-13.3312499133.006292024542.3562349037
235.787714540.0845330995752.248901799922.403336643150.5564229298422.588421601760.0359876351175-0.086802596901-0.2901823771430.346322118034-0.1054209240510.4369486962520.175004761294-1.051694095150.06311846021490.368099503422-0.1294789548660.1242028712530.730177282299-0.1060767356870.362227823069-25.721432639320.381567893359.475648723
242.24449695024-0.330221647483-1.392100092961.734214393630.486552539384.348679119950.0374163617842-0.133514558971-0.07653891941490.132011114787-0.110320832389-0.1616046243490.327437920743-0.1122113805660.1084799129430.23489290299-0.0349882812841-0.02982154802480.388320791554-0.01799782492670.267679003998-8.8964641098916.472572144845.0573482587
251.809414751280.777896282892-2.128863587841.9627360621-1.602130978587.741476019820.0981268169825-0.00951409667371-0.07318190726160.0993998043694-0.170048161961-0.04096791893650.0433833909144-0.2913133463080.01793805617830.214806227974-0.02509036309980.02596179327550.360690893055-0.02935895507260.268745581444-11.499209781816.038084406446.6866938384
261.887656575710.740163708992-2.210629718291.63358472468-2.56670681282.06464779669-0.126794291384-0.02502711057580.08413883763170.014810306671-0.0209141463350.1088630980420.407327172617-0.4012723633340.09318883245540.301983682155-0.0951265549940.01845019710930.364470561035-0.02510030817780.253207033845-14.672275096616.927029371148.4988303593
271.81208028809-0.286077359558-0.3510292117221.851064234650.7683031461361.74730301936-0.0500720612831-0.2403536068770.07859623649130.1590705585040.0427860545893-0.3027797561730.008477817679430.1516683639310.01922033278370.188645957271-0.0332029431839-0.04509912832860.3660923169720.03432739528270.291348396157-3.1735014956922.155079745547.4535611262
284.23671997779-0.185843138472.652858527431.7004642737-0.3777693189313.097296825340.5967534221230.211904225753-0.677690340030.0120742331269-0.3141899575180.0669031604020.9065219333810.0931467422589-0.3174610546550.6558550594420.0199037928567-0.006058258365650.298057187222-0.01505530167710.48587315920237.3860415463-18.68958822743.6604087629
294.26530267753-1.767743292241.875027388231.31636878252-1.255439962982.369906021670.278132314723-0.127728265963-0.8227761872970.227252186157-0.07324445221790.4254810194230.43449736296-0.0906968731942-0.2589963296110.594608181513-0.1061330222370.02481770299920.249722770443-0.04139129870040.42161419241631.1327098273-16.877187710944.1365586279
301.79123541199-0.2071852483820.3459468565241.63638597176-0.7546192158232.419663078630.3103550772350.118322847826-0.219766527032-0.0634150792601-0.2137475922860.1041157092180.5511751191580.0596059004289-0.08471466579840.4569993532846.23892918077E-50.008654138069920.241904368315-0.02744420879260.3033168722137.07247762-8.0920305741239.3217704057
313.702931416640.7919077746490.09068729428552.01323313376-0.2230233102533.116241657740.212583670520.0162048459304-0.372192534026-0.0230667444119-0.15020464645-0.1593625763920.3130185787430.380350392658-0.06277066540980.3888634362950.0600724191398-0.006084835039810.1867375758770.07752683292240.28484673639343.2946020661-11.631504525745.4025358387
321.9289146456-0.201168663279-0.4440418877642.03259464057-0.9885223564125.254791887920.29155100660.07709254719950.05983238922750.000429180858534-0.05366567494930.176826314292-0.174467077919-0.0796122387633-0.2243699330520.318233111651-0.01237487979290.04269726591010.197537972804-0.00788348935510.28434131865936.25639608190.66985559359839.8674131951
331.285288715070.14335190409-0.06400232965712.654434520382.225500951228.773449346020.380349945217-0.07436785295740.0795349502073-0.0693819658585-0.2388883972370.0724620973542-0.6131692027570.17705463515-0.1577509624450.2952429439430.0111370084810.05243392945470.2707911876340.007480983442570.31246066741638.18923716861.1051528988642.2930188227
342.35767240711-0.137264594385-0.1123409743083.467842025172.932023633237.645107483850.192249223315-0.137624170864-0.01343544081040.0595610615951-0.241140215405-0.0422561421843-0.2348260247980.09065260339560.04364058344920.38850648527-0.03030878902290.03104927766420.2723617683310.02826242961420.26626834383340.33178798910.11886155987444.8978679144
352.306544208860.444259135926-0.2374402942333.59077618807-0.9556025846912.44323791330.2362294352620.331472174707-0.0275320938352-0.363857627940.01688767948790.2853401360880.195816636117-0.240067119317-0.3134492945710.3129673420050.0125476519361-0.01208873478570.246789467634-0.03708420089650.2300828245631.774809489-5.2726912133135.8222407765
362.54174905866-0.7136779370681.81015012964.25969331975-1.656643744594.016833977280.10316742475-0.209511432376-0.297850012015-0.1139737655820.07524199033230.4988811614340.350005598638-0.363083604623-0.1751893531960.271765940444-0.02958064283390.06644770834150.284478439252-0.04196798077320.27859187008628.5573393926-4.7337783302743.9174548641
376.100466580930.0796092026191-2.939199391462.45043096290.4394977503934.687940549050.2884862887060.3659064895390.65642414853-0.186426880202-0.284558456781-0.418023735038-1.411816382750.0325881044497-0.03080686545970.620835799549-0.0309489275986-0.05774740573570.3198640711870.1252192744640.49916800308133.091758890656.1882105107-3.02812039217
382.16744341763-0.664866173091-0.1582571425561.43794780978-0.402793909952.703225977690.04105800560550.05408424186020.529242729081-0.274687872807-0.0801387112827-0.233782999789-0.5192894999880.08409568949380.02544105759930.46776090081-0.00616306325236-0.02616742801080.2533188898030.00286782661310.39996572575230.553028520450.33298157-2.17986239065
392.009697121810.555675834505-0.4765748125967.709079500120.1009400073765.891267534140.154998537217-0.4181642153580.01343305400690.675742831779-0.05805884859290.248407566121-0.0902526796835-0.0864186475519-0.137392348970.3581612748770.02806143612970.02613930355810.446373275194-0.06256066809680.22254431384219.914598122842.699607832516.4643920852
402.07917796793-0.1631576385390.811694097452.11555424683-0.5114836389575.432648434890.08416326111960.0488603312945-0.224726128121-0.496645262319-0.03120768448610.0670562086907-0.136858298799-0.272974620533-0.007149378179210.3207089385120.00795313162218-0.03355601089540.1999636278260.005409015686360.26170129621728.996271173337.2928383738-2.01276545841
411.86419215047-0.078415477317-0.2558893355343.26527429062-3.156641482976.49737883461-0.13775344105-0.01376231465140.106765816331-0.0538994273579-0.0475219793063-0.107791144596-0.544126562383-0.1514426110730.1942874250460.369921934156-0.026411365427-0.04085723942520.228947817979-0.008247906143690.28645148303725.911695568138.55837126962.1284298193
422.4025039737-0.3308408181180.1501732271363.1012675156-0.4517605530361.54106582640.073433637860.04759278563250.110000208556-0.532141992763-0.0627716911341-0.313531789426-0.3227611537430.1962249226530.001088339610610.289097533323-0.01456601060660.02950284223010.2541512071840.02927945004910.26637941840236.610082801242.0178869189-2.7215161826
432.51516504240.23554952067-0.2704266341082.06851755328-0.3219305928372.012300735790.06189829809050.1140077891190.570731937012-0.0266378815613-0.1491309623640.331894494912-0.413811887966-0.07647897455250.06270225919850.5059626888040.0726864078521-0.05514249735750.3206702811510.03074017022560.547712779227-0.83455447987757.1471108651-0.880466498935
442.751291875790.459173254861-0.5778508873420.654566048899-0.7245242981482.429703327020.141726873236-0.08599268167110.4035255778320.189879542454-0.1027435535510.187024721116-0.294329604518-0.00372912841854-0.03712005772810.4046706261710.0422279869076-0.03643234076740.248911749908-0.04641458158140.3997765514110.80902282062651.25246516328.2628345017
459.60087046944-2.108714729032.11130827083.93778219212-1.685300079543.128334760750.1545683143610.5265716983980.142970183343-0.959864591189-0.2752544461010.01838849248260.229285182563-0.02885676669730.1302835909290.5811574831150.192804890153-0.0300174550380.5382232125670.04346275842580.3399288103329.8569071771844.3644237848-14.908686556
461.01321321990.191022129385-0.1383200066771.144789594680.2063546401734.80857725640.1735441181140.218724508687-0.0740962744284-0.0992005554713-0.09218152610570.2057869397980.2918964875730.172957231849-0.07504894172660.3113321233490.0701117034287-0.04784080011290.286798057781-0.003239262540570.331354696776-0.29955982591240.18546322843.34328320531
471.782952506290.4850875969840.6103563513552.360725639623.476135791287.608990030640.030387312980.179518687026-0.0366958089915-0.140550545182-0.1964821399340.1646613593120.0624427889298-0.01094536179860.2340051128090.4016750100730.120313144781-0.05677026497010.2852660100710.01544323256140.3362814997853.0000916462140.8524758904-0.72933465354
481.628383119240.429838404732-0.2453035164841.93833295201-0.9801366833951.708975534370.0350872793677-0.08482087006370.139245477060.0985777355625-0.01395426178870.267235488872-0.154224911439-0.246094112581-0.008813662603810.3343034044970.115144043094-0.01577289885770.277438644915-0.05089358362230.408532686193-5.5421590003446.20344685418.34228775032
492.15682409878-0.124226779323-1.100592346852.32493249992-0.5645525454882.470758899690.02496749137280.227220503170.266201644814-0.119150416662-0.0133432609490.411027682198-0.22180819943-0.3340178169660.02028924912390.3475815901490.0883720422554-0.07358824419180.4068186012720.002820729488280.516964356974-8.645628430545.7574058350.179573695872
505.84983741524-0.1433676054732.817302437732.602806489240.5800790332085.54775513807-0.0703634394908-0.474182683695-0.6516848597850.658161653729-0.041779859557-0.2833446746610.94264083674-0.1863353919540.1807422642720.65786775152-0.001344248749930.03948918316280.3418241180270.03689788965510.543867937295-4.2985270198-15.326608453847.3125579359
512.088708101280.670516840306-0.2888128070072.229667439770.3922468605762.441410912110.0790804284453-0.0915954829025-0.4488507930470.453427507263-0.119174575138-0.2704756921760.6300955044360.126749994650.03038070579220.4970798871290.006644451561860.0133223157150.2998689872680.02650073627180.39896777139-6.78994391127-9.5287616813146.4501473825
522.00892707804-1.005711334980.9501482680538.122382139381.038367587326.735807652270.002348193996650.194035753833-0.102264375147-0.569605889766-0.04066072970310.349824057306-0.0344969000907-0.4982542289490.06132874024890.3591084745280.0428943791459-0.03583468346270.550183423438-0.08611189123680.2906277494-17.5504366428-2.222881874827.7538078203
532.117843594930.507268684278-1.020452621741.98020636739-0.3575001987415.539134965840.177675403728-0.06319765963940.03386508116640.5154249115690.03368070103720.041473674885-0.170508526766-0.168346139512-0.1621289350080.3753643993060.02013149764630.01224766048750.2845585026640.03347281487130.262320479509-7.58973067533.4519231117247.031941088
540.5715329779740.0505445267545-0.0764849700252.37491670038-2.716599562542.0093322118-0.2010408693770.0122784877734-0.002252946447510.246667522326-0.162401940884-0.03699590729540.126576399167-0.1172483981830.324342886130.2638490522080.0337913621658-0.002147173605280.4132106404060.000671058942850.317647898776-9.56355347013.637662422744.643246861
552.38764021205-0.6099901493260.7150373220954.17530924308-3.304531803788.85788064258-0.0845596040095-0.0712048772362-0.1666875878060.217870358183-0.02554236919520.09331746071980.314513327235-0.3676911002910.1678469981650.311334472877-0.04706952130940.02904710415560.247177202188-0.04107409860240.236672542778-11.41685623892.1839609567242.0844440972
561.888795114390.6711268365190.03504345028342.94976822690.5848441762351.822418964650.0887572408385-0.0158926903771-0.1544734884420.443110204497-0.147307337166-0.4702662244640.4062097854580.1665393858490.05730071049390.2991355396380.0440909049793-0.04126507335930.3370832747940.04237743316290.335652281245-0.66519955342-1.2415286562446.8684744115
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain A and (resid 3:46 )
2X-RAY DIFFRACTION2chain A and (resid 47:99 )
3X-RAY DIFFRACTION3chain A and (resid 100:135 )
4X-RAY DIFFRACTION4chain A and (resid 136:151 )
5X-RAY DIFFRACTION5chain A and (resid 152:179 )
6X-RAY DIFFRACTION6chain A and (resid 180:223 )
7X-RAY DIFFRACTION7chain B and (resid 2:46 )
8X-RAY DIFFRACTION8chain B and (resid 47:133 )
9X-RAY DIFFRACTION9chain B and (resid 134:151 )
10X-RAY DIFFRACTION10chain B and (resid 152:167 )
11X-RAY DIFFRACTION11chain B and (resid 168:179 )
12X-RAY DIFFRACTION12chain B and (resid 180:223 )
13X-RAY DIFFRACTION13chain C and (resid 2:32 )
14X-RAY DIFFRACTION14chain C and (resid 33:123 )
15X-RAY DIFFRACTION15chain C and (resid 124:135 )
16X-RAY DIFFRACTION16chain C and (resid 136:151 )
17X-RAY DIFFRACTION17chain C and (resid 152:179 )
18X-RAY DIFFRACTION18chain C and (resid 180:200 )
19X-RAY DIFFRACTION19chain C and (resid 201:223 )
20X-RAY DIFFRACTION20chain D and (resid 2:20 )
21X-RAY DIFFRACTION21chain D and (resid 21:99 )
22X-RAY DIFFRACTION22chain D and (resid 100:123 )
23X-RAY DIFFRACTION23chain D and (resid 124:135 )
24X-RAY DIFFRACTION24chain D and (resid 136:151 )
25X-RAY DIFFRACTION25chain D and (resid 152:163 )
26X-RAY DIFFRACTION26chain D and (resid 164:179 )
27X-RAY DIFFRACTION27chain D and (resid 180:223 )
28X-RAY DIFFRACTION28chain E and (resid 4:32 )
29X-RAY DIFFRACTION29chain E and (resid 33:46 )
30X-RAY DIFFRACTION30chain E and (resid 47:99 )
31X-RAY DIFFRACTION31chain E and (resid 100:135 )
32X-RAY DIFFRACTION32chain E and (resid 136:151 )
33X-RAY DIFFRACTION33chain E and (resid 152:163 )
34X-RAY DIFFRACTION34chain E and (resid 164:179 )
35X-RAY DIFFRACTION35chain E and (resid 180:200 )
36X-RAY DIFFRACTION36chain E and (resid 201:223 )
37X-RAY DIFFRACTION37chain F and (resid 2:20 )
38X-RAY DIFFRACTION38chain F and (resid 21:123 )
39X-RAY DIFFRACTION39chain F and (resid 124:135 )
40X-RAY DIFFRACTION40chain F and (resid 136:163 )
41X-RAY DIFFRACTION41chain F and (resid 164:179 )
42X-RAY DIFFRACTION42chain F and (resid 180:223 )
43X-RAY DIFFRACTION43chain G and (resid 2:65 )
44X-RAY DIFFRACTION44chain G and (resid 66:123 )
45X-RAY DIFFRACTION45chain G and (resid 124:135 )
46X-RAY DIFFRACTION46chain G and (resid 136:163 )
47X-RAY DIFFRACTION47chain G and (resid 164:179 )
48X-RAY DIFFRACTION48chain G and (resid 180:200 )
49X-RAY DIFFRACTION49chain G and (resid 201:223 )
50X-RAY DIFFRACTION50chain H and (resid 2:20 )
51X-RAY DIFFRACTION51chain H and (resid 21:123 )
52X-RAY DIFFRACTION52chain H and (resid 124:135 )
53X-RAY DIFFRACTION53chain H and (resid 136:151 )
54X-RAY DIFFRACTION54chain H and (resid 152:163 )
55X-RAY DIFFRACTION55chain H and (resid 164:179 )
56X-RAY DIFFRACTION56chain H and (resid 180:223 )

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