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- PDB-8glc: A1 AncAla: Adenylation domain 1 core construct from ancestral rec... -

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Basic information

Entry
Database: PDB / ID: 8glc
TitleA1 AncAla: Adenylation domain 1 core construct from ancestral reconstruction of glycopeptide antibiotic biosynthesis, alanine selection pocket
Components
  • MbtH-like short polypeptide
  • Non-ribosomal peptide synthetase
KeywordsLIGASE / AMP-binding enzyme / NRPS / Adenylation domain
Function / homologyMbtH-like protein / MbtH-like domain / MbtH-like domain superfamily / MbtH-like protein / MbtH-like protein / siderophore biosynthetic process / cytosol / MbtH-like short polypeptide
Function and homology information
Biological speciesActinoplanes (bacteria)
Actinoplanes teichomyceticus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.12 Å
AuthorsHansen, M.H. / Cryle, M.J.
Funding support Australia, 2items
OrganizationGrant numberCountry
Australian Research Council (ARC)DP190101272 Australia
Australian Research Council (ARC)DP210101752 Australia
CitationJournal: Nat Commun / Year: 2023
Title: Resurrecting ancestral antibiotics: unveiling the origins of modern lipid II targeting glycopeptides.
Authors: Hansen, M.H. / Adamek, M. / Iftime, D. / Petras, D. / Schuseil, F. / Grond, S. / Stegmann, E. / Cryle, M.J. / Ziemert, N.
History
DepositionMar 21, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 6, 2023Provider: repository / Type: Initial release
Revision 1.1Dec 13, 2023Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
B: Non-ribosomal peptide synthetase
D: MbtH-like short polypeptide
A: Non-ribosomal peptide synthetase
C: MbtH-like short polypeptide


Theoretical massNumber of molelcules
Total (without water)100,6004
Polymers100,6004
Non-polymers00
Water00
1
B: Non-ribosomal peptide synthetase
D: MbtH-like short polypeptide


Theoretical massNumber of molelcules
Total (without water)50,3002
Polymers50,3002
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: Non-ribosomal peptide synthetase
C: MbtH-like short polypeptide


Theoretical massNumber of molelcules
Total (without water)50,3002
Polymers50,3002
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)261.925, 261.925, 261.925
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number214
Space group name H-MI4132
Space group name HallI4bd2c3
Symmetry operation#1: x,y,z
#2: x+1/4,-z+1/4,y+3/4
#3: x+1/4,z+3/4,-y+3/4
#4: z+1/4,y+3/4,-x+3/4
#5: -z+1/4,y+3/4,x+1/4
#6: -y+1/4,x+3/4,z+1/4
#7: y+1/4,-x+1/4,z+3/4
#8: z,x,y
#9: y,z,x
#10: -y,-z+1/2,x
#11: z,-x,-y+1/2
#12: -y+1/2,z,-x
#13: -z,-x+1/2,y
#14: -z+1/2,x,-y
#15: y,-z,-x+1/2
#16: x,-y,-z+1/2
#17: -x+1/2,y,-z
#18: -x,-y+1/2,z
#19: y+1/4,x+3/4,-z+3/4
#20: -y+1/4,-x+1/4,-z+1/4
#21: z+1/4,-y+1/4,x+3/4
#22: -z+1/4,-y+1/4,-x+1/4
#23: -x+1/4,z+3/4,y+1/4
#24: -x+1/4,-z+1/4,-y+1/4
#25: x+1/2,y+1/2,z+1/2
#26: x+3/4,-z+3/4,y+5/4
#27: x+3/4,z+5/4,-y+5/4
#28: z+3/4,y+5/4,-x+5/4
#29: -z+3/4,y+5/4,x+3/4
#30: -y+3/4,x+5/4,z+3/4
#31: y+3/4,-x+3/4,z+5/4
#32: z+1/2,x+1/2,y+1/2
#33: y+1/2,z+1/2,x+1/2
#34: -y+1/2,-z+1,x+1/2
#35: z+1/2,-x+1/2,-y+1
#36: -y+1,z+1/2,-x+1/2
#37: -z+1/2,-x+1,y+1/2
#38: -z+1,x+1/2,-y+1/2
#39: y+1/2,-z+1/2,-x+1
#40: x+1/2,-y+1/2,-z+1
#41: -x+1,y+1/2,-z+1/2
#42: -x+1/2,-y+1,z+1/2
#43: y+3/4,x+5/4,-z+5/4
#44: -y+3/4,-x+3/4,-z+3/4
#45: z+3/4,-y+3/4,x+5/4
#46: -z+3/4,-y+3/4,-x+3/4
#47: -x+3/4,z+5/4,y+3/4
#48: -x+3/4,-z+3/4,-y+3/4
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 1 through 22 or resid 24...
d_2ens_1(chain "B" and (resid 1 through 22 or resid 24...
d_1ens_2(chain "C" and (resid 3 through 59 or resid 61 through 65))
d_2ens_2(chain "D" and (resid 3 through 59 or resid 61 through 65))

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1METGLYC1 - 22
d_12ens_1ARGTYRC24 - 28
d_13ens_1GLNALAC30 - 76
d_14ens_1VALALAC78 - 135
d_15ens_1VALMETC137 - 167
d_16ens_1ALAALAC169 - 188
d_17ens_1VALGLYC190 - 194
d_18ens_1GLYALAC196 - 200
d_19ens_1ARGPHEC202 - 221
d_110ens_1ALAALAC223 - 225
d_111ens_1SERTYRC228 - 266
d_112ens_1PROGLUC268 - 281
d_113ens_1VALGLYC284 - 292
d_114ens_1ALAALAC294 - 363
d_21ens_1METGLYA1 - 22
d_22ens_1ARGTYRA24 - 28
d_23ens_1GLNALAA30 - 76
d_24ens_1VALALAA78 - 122
d_25ens_1ASPALAA124 - 136
d_26ens_1VALMETA138 - 168
d_27ens_1ALAALAA170 - 189
d_28ens_1VALGLYA191 - 195
d_29ens_1GLYALAA197 - 201
d_210ens_1ARGPHEA203 - 222
d_211ens_1ALAALAA224 - 226
d_212ens_1SERTYRA229 - 267
d_213ens_1PROGLUA269 - 282
d_214ens_1VALGLYA284 - 292
d_215ens_1ALAALAA295 - 364
d_11ens_2THRLEUD1 - 57
d_12ens_2PROILED59 - 63
d_21ens_2THRLEUB1 - 57
d_22ens_2PROILEB59 - 63

NCS ensembles :
ID
ens_1
ens_2

NCS oper:
IDCodeMatrixVector
1given(0.0901188119229, -0.953795525851, -0.286622913605), (-0.952889427562, -0.166267884433, 0.25368628155), (-0.289621025787, 0.250258037777, -0.923845536846)2.72261374218, -0.779302458866, -0.962723858902
2given(0.130093709847, -0.941966880396, -0.309473783859), (-0.937866256916, -0.218176029103, 0.269826063352), (-0.321686976419, 0.255142345687, -0.911822281281)1.59724213502, -1.4034867708, -0.0960568917174

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Components

#1: Protein Non-ribosomal peptide synthetase


Mass: 42663.441 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Details: Twist Bioscience DNA / Source: (gene. exp.) Actinoplanes (bacteria) / Production host: Escherichia coli BL21(DE3) (bacteria)
#2: Protein MbtH-like short polypeptide


Mass: 7636.309 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Actinoplanes teichomyceticus (bacteria)
Gene: tcp13 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q70AZ5

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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: 3.72 Å3/Da / Density % sol: 66.95 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 6.5 / Details: 1.6 M Magnesium sulfate, 100 mM MES; pH 6.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9536 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 1, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9536 Å / Relative weight: 1
ReflectionResolution: 3.12→44.82 Å / Num. obs: 27241 / % possible obs: 99.39 % / Redundancy: 2 % / Biso Wilson estimate: 97.31 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.02528 / Rpim(I) all: 0.02528 / Net I/σ(I): 13.92
Reflection shellResolution: 3.12→3.236 Å / Redundancy: 2 % / Num. unique obs: 2636 / CC1/2: 0.865

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 8GIC

8gic


Resolution: 3.12→44.82 Å / SU ML: 0.4647 / Cross valid method: FREE R-VALUE / σ(F): 1.38 / Phase error: 26.8468
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2664 2000 7.34 %
Rwork0.2288 25234 -
obs0.2315 27234 99.44 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 88.44 Å2
Refinement stepCycle: LAST / Resolution: 3.12→44.82 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6444 0 0 0 6444
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00376585
X-RAY DIFFRACTIONf_angle_d0.68258970
X-RAY DIFFRACTIONf_chiral_restr0.04741008
X-RAY DIFFRACTIONf_plane_restr0.00521176
X-RAY DIFFRACTIONf_dihedral_angle_d11.7152354
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2CX-RAY DIFFRACTIONTorsion NCS1.01693002603
ens_2d_2DX-RAY DIFFRACTIONTorsion NCS0.501727663783
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.12-3.20.39641380.40841732X-RAY DIFFRACTION97.19
3.2-3.290.36741410.32481785X-RAY DIFFRACTION100
3.29-3.380.33421400.30011764X-RAY DIFFRACTION99.63
3.39-3.490.29161410.27261793X-RAY DIFFRACTION99.95
3.5-3.620.31381410.26271776X-RAY DIFFRACTION100
3.62-3.760.29841420.25931785X-RAY DIFFRACTION100
3.76-3.940.30041430.27081799X-RAY DIFFRACTION100
3.94-4.140.27361420.24651793X-RAY DIFFRACTION99.95
4.14-4.40.22381420.19461800X-RAY DIFFRACTION100
4.4-4.740.20731420.18391802X-RAY DIFFRACTION99.95
4.74-5.220.25821430.1971802X-RAY DIFFRACTION98.88
5.22-5.970.26551470.21991840X-RAY DIFFRACTION99.75
5.97-7.520.24581450.22991848X-RAY DIFFRACTION99.5
7.53-44.820.25441530.19791915X-RAY DIFFRACTION97.55
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
12.80014059739-1.674531037310.2096015012542.782497390594.467233443146.5950648088-0.78486698267-0.0930771390526-0.3520697744450.578250932782-0.1658505128761.086528274560.367809866688-0.9040097707150.8602450845510.9347104394270.03049356099310.1969960835980.659058646984-0.1196015724760.69393036190631.925-22.337-22.476
22.1949709372-0.732808728814-3.089254448967.122804685860.1580641816349.47216367799-0.152868483577-0.182419105033-0.620958688224-0.125120411539-0.268143136276-0.7797677477171.501153677941.48211362460.4842902194520.4830604250890.1327668233150.03511115819340.6733121421870.02899875889160.63607352136744.552-23.889-17.732
38.83798557762-1.325843333032.451123394818.839453963816.032955694438.40827931263-0.220789543843-0.488250358540.612099853119-0.1585803208420.339799593715-0.764290925649-0.534029868080.576241123224-0.07805030948520.4743918591060.1448218627910.03445268156120.8296235328960.006240430376020.65966735408245.365-12.621-6.614
46.990620903872.913476508291.837011862742.361018156842.681120613576.69915373472-0.1063435491450.8976855327120.06475068060930.1322638713450.670055962008-1.80553591960.4762655061941.25460443436-0.9090948156870.8281836601610.249640317936-0.05154871123221.38567202752-0.1420414764090.94349460571154.597-17.792-6.235
54.71027059625.93547490152-0.7151207348847.958750332872.824464520063.91787921032-0.406178462242-0.3453706978330.613440878433-0.0517827317239-0.0483791955896-0.011875224875-0.063349278583-0.4888885437320.4653894886120.6416391535590.294147758954-0.04554923831070.8074128302270.002563249497550.7748408096233.163-10.466-7.393
66.59997664238-0.0148283072872-3.671002711128.08377924692-4.038787508822.85984848601-0.0362576637789-0.1043777739120.9645382015310.6632576545720.0371496818432-0.00525498086236-1.0303662261-0.968932849433-0.02714138507250.6373443602850.2158264395780.09466356255060.7072650591080.02669432735260.72864407276338.276-9.542-23.8
74.81375943427-0.7862266264593.305945619396.52709166387-3.257569426178.64567841768-0.129579691443-0.001420264989670.5652274356680.315075237649-0.195550031384-0.556611941255-0.7585407668630.3419860848960.2856866655130.6475853487270.06730026972810.1218613640480.594352551761-0.01842379814920.76236415984140.3062.93-32.15
80.5159414238773.78224196459-2.084700969751.950888517812.06158631668.541955757781.691097254521.63880908174-2.81690038388-1.45893755402-1.755817681922.63783653875-0.885200596874-0.394216877339-0.009936498339161.982023056540.847364681688-0.2307761795261.92615047061-0.3605835543780.97714174186732.1612.114-11.989
97.71616527656.530488474421.609627110489.35167371620.21021108829.01841069863-0.0903279713766-0.459621120243-0.0411536357927-0.2514793711630.1093952993350.651150376682-0.05898863738182.12568677628-0.04325292247380.9064692307040.3440295455260.2709220978570.9615988138750.119303044720.82740272490826.5529.745-26.439
102.00122406231.995010941151.998495084391.999156970291.997674352852.00325656417-2.18421884881-4.271534438832.891731731591.51439324563-0.7748994296081.754842793561.839398781121.262933356512.506087264071.555267902460.787907498149-0.4934028880391.440845197010.1530562579851.0775147839516.9780.447-12.953
115.9350088918-1.74636509329-2.633693188158.183171290011.217737981779.094960699540.4483508472140.7696613845210.1606518547110.0311329405016-0.05857494066210.522169797609-0.600677366874-0.250670126245-0.3634459646850.4181252039740.01555159580590.0786959124860.49755441131-0.0005607434382450.43949923367223.5726.749-4.54
128.20656340203-3.7511221254-0.6493253236848.67207371338-0.3678376239797.469744738870.9687611360391.880334182640.290153946082-2.27941978655-0.8853056108060.088660467881-0.3672506781320.460218295113-0.3669961261670.9350045908270.254618325940.04025169464070.9179682962610.02861349968460.57418160538723.36310.009-13.72
135.9255580543-0.1959803584341.587442648220.412220411491-2.619138152819.028439526210.06188966462790.36614553899-0.194384149130.0588963328131-0.730598543497-0.26226319014-0.4019453764140.8448998385710.6417201756940.8049122373710.144307600429-0.003215126652170.6171077536770.2123098584910.70528804666733.024-39.192-2.366
149.083945410221.454959801245.752505152730.854500632827-0.1555100563985.616711765750.1842663678230.117558597067-0.995965177083-0.315767007906-0.1513766497440.08491886244860.63803575504-0.0119233153315-0.002242133265460.8031180788010.1967078610940.02966150955160.581019162667-0.0973352100620.68875144299120.067-44.782-10.25
158.915882843022.94531168722-0.7675182130912.876990767872.378626971834.39255538517-0.7345774558470.070971067168-1.55188152907-0.05321253921070.185694287268-0.608337286150.7377588749210.8506546006960.294310561320.9471789517850.253101246126-0.07764098087720.797671325753-0.09962289477460.98943016882728.034-46.458-14.959
169.034373389435.344570743194.703798888826.73450840079-0.8635361312095.121325370270.704325647749-0.34507457199-0.452999884137-0.228356732052-0.677094695814-0.2541384649190.4546963778110.03247000227450.02332604687130.5891170162480.223792735624-0.0127989820490.642488209071-0.06616483806010.63573400154515.278-33.028-6.409
177.29913814419-3.07416240394-0.05498760054997.3842871396-1.827751613829.40520482122-0.3196142610022.060201715790.0725181342990.667289553486-0.3841481002921.17207882769-1.20403433710.2892283006650.7894314022230.8503937367210.161247658276-0.02534656309770.8942701005970.1331321221980.96331820268822.972-40.88211.347
182.039307912061.96594220187.422107228542.013608664322.142992513051.96344858801-0.318605972149-2.756456548290.619035155737-1.18330566608-2.848602840833.718753606380.432577452107-2.465484387433.512508476371.32113060260.1325224851910.04651748661031.16203548605-0.3555034909481.343425374314.757-43.0471.075
197.902138242055.4318245173-3.376450342246.0250175168-6.291445448429.70235688164-0.101537101467-0.343036798012-0.9618500957480.281185037717-0.337819348688-0.2893456181260.05178174472750.02632328785650.2998144295850.6626135245250.1517670651150.1829672408310.6213516577230.1306483392680.70187784945822.594-47.31413.085
208.63660389633-2.04823681602-3.055374343347.923650094284.068428766297.754860835010.2148413659060.300564174013-0.801110308842-0.20718390322-0.6367240646270.206278366891-0.186416402831-1.216047829890.3298839037950.7543845676520.1201640564490.01823969244320.8102822283990.1007134621430.6721770157989.762-46.09919.283
215.219271728061.44756935759-1.910662016080.160994889362-1.563111576759.2811552031-1.986891094160.407895359727-3.402874527291.011329044871.874191218940.69365868480.260418617425-1.61877068755-0.01036448040511.444213762250.9874235330440.4561746273171.225302337010.34721771141.283022022517.96-36.1685.626
222.116977773421.79605757878-2.600251508757.403938821851.927908409978.086076738460.118621506238-0.205219574581-0.1220606004691.413652187590.759382535149-0.0429063369522.306748603371.22586979072-0.3879068052431.226777183760.330194773589-0.01007865058321.010298994830.1190053572310.6590295770011.95-34.02819.388
232.02666466401-6.68710158754-3.176395471732.00269353515-8.588265566959.32107800869-3.13667863857-0.09766798122112.10011348369-0.9344107167173.12078124677-2.10434445020.748373250092-0.896647490184-0.1028546346011.136175370870.05396413561890.1398058697790.934061392440.00898754036441.529906193527.7-20.2628.754
2410.68053153541.042157831-3.579389923954.32459770429-0.9121231942489.565451490320.025117733324-0.7062909209030.1805306678660.7687189893850.237337293456-0.0464214975360.4048631361770.209493039827-0.3138886213270.6313317011040.134560782834-0.06782290511720.39217620829-0.01440939519860.471135831353-0.531-26.7351.251
258.682193040562.01561887135-6.698027547182.00259048191-9.894541810542.00659892180.343133029738-1.765261707122.79217758336-0.9993154015320.163570833595-3.35340488248-0.3237033894455.32456301428-0.1447959317680.704005817789-0.4997426162880.1124016381790.912371975543-0.3677607150941.3055609050926.20415.0120.76
262.03337931535-6.91942524565-7.804221923769.265028200414.729122422422.00862105625-2.06319878248-2.728978144563.23169619564-1.839267890462.79762568563-2.14667131717-3.004594013583.5696091641-0.8773020349761.40807050277-0.3402779063820.1829668597061.25900984425-0.3011295980971.1908272116326.31718.2428.804
272.057993446660.3776085890931.395389140572.008748316020.6998574462686.738863352190.294796996996-1.75049820659-1.673429972610.633137871982-1.35011383213-0.671249350086-0.636423774233-0.6016462390690.990581601370.553088734499-0.1788174326250.1135973699340.8894703989820.006910044307530.51449134999920.7436.139.253
282.017497152730.302706512498-1.86582234422.00415534511-7.018689378191.99459596625-1.60971325010.768041151441-0.790478458318-2.65616169225-0.509269967731-0.2758889302413.070046125570.9092270964051.937485723681.02525266346-0.09365210270420.114841594870.8381942091660.1763084206330.85343422653820.181-6.3624.608
293.18338848304-4.36683530028-1.234155248942.140028688981.995146485584.172914218620.486074469713-0.4191605309090.2986064646670.05662600021410.1794437980360.2675585300930.437921730074-0.338339981688-0.5168885041940.494592009752-0.111645000001-0.01383762180270.5305846242850.04669913054870.6963674792320.6436.8445.518
305.29126285028-3.67900848530.02624304943982.026479948236.809882094888.34674096460.571123341507-1.07064141732-1.89407514034-1.57452195474-0.633548648151.97166450738-0.271244666146-1.655863515580.02945864318310.7041658242580.115877196597-0.2379232319070.8714965265740.05200148447440.85372363066611.9625.3953.746
312.026247604722.203203467581.967779150489.5432772445-3.27433117432.00285396683-0.2406040277920.0661006428371-1.097838123690.3256262209240.6390792708141.478665741890.3373082130920.277375142788-0.5519037005040.5335301701070.121407139598-0.1157550169470.4714333582520.05551822255750.71189344692916.8130.8738.443
322.135351335136.1712129256-9.163100104192.00952907459-4.963673149898.532513788280.443933527335-2.16819507332-1.04968515716-0.544551198701-0.695598020439-0.221208254004-1.396788868242.109391666620.5561737098180.8951694048670.0236952299150.01329633948120.826978654028-0.1080303642851.0002373583125.26510.77913.308
332.05838311358-0.883519013671-5.638169494718.54108188443-2.828175341757.59966798918-1.10690245997-0.1554276962952.19357312096-0.2835025653231.61683792958-0.5067513423380.840816653388-0.492287885129-0.7456814051850.423450681644-0.09126467748820.02117640300250.786237300389-0.01736551609220.7153712494827.6765.4213.34
342.154539118897.522967989322.449081751232.080336891046.990771992912.027113327451.32908168627-0.687676890005-0.8176097269260.8664463877710.636074989027-2.819602760491.139641122741.73792559544-1.123109376280.775580635280.220456869331-0.1988792106581.09838219632-0.3037148757280.99800162654929.975-2.09712.133
352.027737521366.562637994215.53965917711.99924715076-1.660870872672.041751753361.464270215320.667381563485-0.3328321385772.67812289037-0.113928849564-1.13937756121-0.562453322502-0.755238177423-1.761242697531.183410023610.185886637541-0.01142198087770.9340614811920.1649907483341.0993695709129.033-9.4064.983
361.9490468001-2.62197250618-2.506926768032.027256179921.447387170799.74421765781.493322060360.5404979999440.111527403189-1.93060871496-0.3312115727440.5836073775110.7934543649782.68365608091-0.413440827741.172126171140.2554775934350.04039970133721.365122483760.204738216030.73862390636423.412-14.6584.103
372.039296271998.449188530113.590176143022.026706438994.77557599512.056988674092.63617052375-1.69062579796-1.25678260374-0.874238036459-0.6070918607332.940874880443.53373865198-0.0488411398909-2.052490360670.940522049989-0.0695341163874-0.09899217296910.5406011142310.2036189491411.53701709709-9.352-28.389-4.918
382.00053544556-3.335388863347.428382092612.0299809657-2.501094125449.423406657661.438947776070.157896855299-0.373915428297-0.440816430618-0.2574110409411.413832599460.362562711293-0.702842429154-1.641017540761.06344583806-0.391827338328-0.1083137994291.25673210470.1401530852340.993955250042-13.784-29.47-10.78
392.045592588029.69995132556-2.323064104124.271584208810.7896686637643.94043843058-0.7835198514030.9523105937121.89530816011-0.5184437097570.8777741292540.6564313659150.170050945578-0.828025050874-0.03744940778350.7208933908130.1502207747780.02701885871940.7256116312330.1248344027920.500932035441-5.639-19.9-13.651
406.14441657143-4.545136826627.646837652786.169146926711.17105411812.00417473795-0.8389944938710.0875932351992.451508084451.73303602451-1.15462243092.361292594970.703904022682.078893372641.715480074090.6641632231-0.1937056308550.226805948920.790799995577-0.03968262165680.7613756827578.799-17.583-12.52
417.20596643998-0.566481956127-1.881137245777.91204990299-0.6290716676038.108134754940.639545417932-0.0373548866434-0.110813557779-0.372768301044-0.3809243281060.568989351416-2.02290034165-0.156444056633-0.5053260056180.6664246581980.0657966667470.09410168972830.3883229677760.1168187762060.481659011675-4.594-19.534-9.171
422.016225053361.991472042711.923583498242.016304294113.024940625832.01158699281-1.61701936698-0.9681693493271.729542009642.301792002382.118473285640.465920963121.04555751148-0.426572359635-0.5423367199180.743955307670.138823065266-0.0005387634599760.6490433126920.01481751858270.701869899197-0.518-12.474-6.225
432.09793641937-3.109508739534.775385588799.24336209923-6.150413157222.0742468686-0.8241281967441.636078564790.3344873774190.343765077126-0.0558234438786-0.429538853208-1.046128149120.2664079029731.077104583640.4883770639780.1216307970130.02206498248750.685562517110.007387525247660.500150771011-1.209-15.982-14.696
442.067084604571.041609834635.518882332579.74542395024-6.320134595872.06692258115-0.4963309723651.69953614434-0.43444190646-1.2943550498-0.535086569076-0.711565274811.564084709390.8633035934431.427915110430.769477000493-0.05437432660890.1478674664060.920389586282-0.06004193152290.907418775289-10.517-23.47-16.552
452.13412729103-8.164634677172.085889638272.00284160119-3.197655553842.146321082510.385947747288-0.624350918343-2.06469827237-0.295412589876-0.4959446339241.577331423280.0384525511211-0.723519050702-0.6263206412690.846284395153-0.08531180033750.1304430689220.727039059038-0.0462014406880.842874189597-5.598-25.895-19.701
462.023898873855.72001367285-2.233637129181.98718657413-4.95599095412.087563288560.5315087065532.09730325727-2.98783649492-0.1311235592320.370743638808-0.824277556893-1.12674354262-2.13688297135-1.146686376260.8600562540950.1749421398360.1423874460370.8009989676430.01633227718791.173813227981.302-26.126-22.304
472.003256377472.24258691517-5.316161638072.040927506468.365110827822.10953715679-2.140044558682.13516871949-1.601299000411.701591313782.48439813256-2.203792758381.890603341251.711868162370.4076844352260.9257534108820.3179715813110.186051275530.8084804675010.1527300242411.3849791316110.195-25.798-17.606
482.024065337453.469412869256.986706561042.002355969782.734014343022.00485201850.7546037070481.310177493551.296267099890.971145399577-2.201574433050.076706311935-0.3501042514591.163283967151.650436281540.7330891698850.07959923831890.1899809227931.070101111020.1954427322781.0525406386416.573-19.902-14.682
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN A AND RESID 1:18 )A1 - 18
2X-RAY DIFFRACTION2( CHAIN A AND RESID 19:46 )A19 - 46
3X-RAY DIFFRACTION3( CHAIN A AND RESID 47:102 )A47 - 102
4X-RAY DIFFRACTION4( CHAIN A AND RESID 103:130 )A103 - 130
5X-RAY DIFFRACTION5( CHAIN A AND RESID 131:169 )A131 - 169
6X-RAY DIFFRACTION6( CHAIN A AND RESID 174:208 )A174 - 208
7X-RAY DIFFRACTION7( CHAIN A AND RESID 209:281 )A209 - 281
8X-RAY DIFFRACTION8( CHAIN A AND RESID 282:289 )A282 - 289
9X-RAY DIFFRACTION9( CHAIN A AND RESID 290:309 )A290 - 309
10X-RAY DIFFRACTION10( CHAIN A AND RESID 316:316 )A316
11X-RAY DIFFRACTION11( CHAIN A AND RESID 317:365 )A317 - 365
12X-RAY DIFFRACTION12( CHAIN A AND RESID 366:386 )A366 - 386
13X-RAY DIFFRACTION13( CHAIN B AND RESID 1:52 )B1 - 52
14X-RAY DIFFRACTION14( CHAIN B AND RESID 53:99 )B53 - 99
15X-RAY DIFFRACTION15( CHAIN B AND RESID 100:136 )B100 - 136
16X-RAY DIFFRACTION16( CHAIN B AND RESID 137:167 )B137 - 167
17X-RAY DIFFRACTION17( CHAIN B AND RESID 168:186 )B168 - 186
18X-RAY DIFFRACTION18( CHAIN B AND RESID 187:195 )B187 - 195
19X-RAY DIFFRACTION19( CHAIN B AND RESID 196:229 )B196 - 229
20X-RAY DIFFRACTION20( CHAIN B AND RESID 230:279 )B230 - 279
21X-RAY DIFFRACTION21( CHAIN B AND RESID 280:292 )B280 - 292
22X-RAY DIFFRACTION22( CHAIN B AND RESID 293:308 )B293 - 308
23X-RAY DIFFRACTION23( CHAIN B AND RESID 309:316 )B309 - 316
24X-RAY DIFFRACTION24( CHAIN B AND RESID 317:386 )B317 - 386
25X-RAY DIFFRACTION25( CHAIN C AND RESID 3:7 )C3 - 7
26X-RAY DIFFRACTION26( CHAIN C AND RESID 8:12 )C8 - 12
27X-RAY DIFFRACTION27( CHAIN C AND RESID 13:17 )C13 - 17
28X-RAY DIFFRACTION28( CHAIN C AND RESID 18:21 )C18 - 21
29X-RAY DIFFRACTION29( CHAIN C AND RESID 22:29 )C22 - 29
30X-RAY DIFFRACTION30( CHAIN C AND RESID 30:35 )C30 - 35
31X-RAY DIFFRACTION31( CHAIN C AND RESID 36:39 )C36 - 39
32X-RAY DIFFRACTION32( CHAIN C AND RESID 40:46 )C40 - 46
33X-RAY DIFFRACTION33( CHAIN C AND RESID 47:52 )C47 - 52
34X-RAY DIFFRACTION34( CHAIN C AND RESID 53:57 )C53 - 57
35X-RAY DIFFRACTION35( CHAIN C AND RESID 58:61 )C58 - 61
36X-RAY DIFFRACTION36( CHAIN C AND RESID 62:65 )C62 - 65
37X-RAY DIFFRACTION37( CHAIN D AND RESID 3:6 )D3 - 6
38X-RAY DIFFRACTION38( CHAIN D AND RESID 7:11 )D7 - 11
39X-RAY DIFFRACTION39( CHAIN D AND RESID 12:17 )D12 - 17
40X-RAY DIFFRACTION40( CHAIN D AND RESID 18:21 )D18 - 21
41X-RAY DIFFRACTION41( CHAIN D AND RESID 22:31 )D22 - 31
42X-RAY DIFFRACTION42( CHAIN D AND RESID 32:35 )D32 - 35
43X-RAY DIFFRACTION43( CHAIN D AND RESID 36:40 )D36 - 40
44X-RAY DIFFRACTION44( CHAIN D AND RESID 41:45 )D41 - 45
45X-RAY DIFFRACTION45( CHAIN D AND RESID 46:51 )D46 - 51
46X-RAY DIFFRACTION46( CHAIN D AND RESID 52:55 )D52 - 55
47X-RAY DIFFRACTION47( CHAIN D AND RESID 56:60 )D56 - 60
48X-RAY DIFFRACTION48( CHAIN D AND RESID 61:65 )D61 - 65

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