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- PDB-8u12: Crystal Structure of Antitoxin Protein Rv0298 of Type II Toxin-an... -

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Basic information

Entry
Database: PDB / ID: 8u12
TitleCrystal Structure of Antitoxin Protein Rv0298 of Type II Toxin-antitoxin Systems from Mycobacterium tuberculosis
ComponentsAntitoxin Rv0298
KeywordsANTITOXIN / Toxin antitoxin modules / Type II TA system / Structural Genomics / Center for Structural Biology of Infectious Diseases / CSBID
Function / homologypositive regulation of growth / Ribbon-helix-helix protein, CopG / Ribbon-helix-helix protein, copG family / regulation of DNA-templated transcription / Antitoxin Rv0298
Function and homology information
Biological speciesMycobacterium tuberculosis H37Rv (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 1.6 Å
AuthorsKim, Y. / Tesar, C. / Endres, M. / Joachimiak, A. / Center for Structural Biology of Infectious Diseases (CSBID)
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) United States
CitationJournal: To Be Published
Title: Crystal Structure of Antitoxin Protein Rv0298 of Type II Toxin-antitoxin Systems from Mycobacterium tuberculosis
Authors: Kim, Y. / Tesar, C. / Endres, M. / Joachimiak, A.
History
DepositionAug 30, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 27, 2023Provider: repository / Type: Initial release
Revision 1.1Nov 15, 2023Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Antitoxin Rv0298
B: Antitoxin Rv0298
C: Antitoxin Rv0298
D: Antitoxin Rv0298
E: Antitoxin Rv0298
F: Antitoxin Rv0298
G: Antitoxin Rv0298
H: Antitoxin Rv0298
hetero molecules


Theoretical massNumber of molelcules
Total (without water)66,26412
Polymers65,8808
Non-polymers3844
Water7,458414
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)141.237, 141.237, 86.677
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number146
Space group name H-MH3
Space group name HallR3
Symmetry operation#1: x,y,z
#2: -y,x-y,z
#3: -x+y,-x,z
#4: x+1/3,y+2/3,z+2/3
#5: -y+1/3,x-y+2/3,z+2/3
#6: -x+y+1/3,-x+2/3,z+2/3
#7: x+2/3,y+1/3,z+1/3
#8: -y+2/3,x-y+1/3,z+1/3
#9: -x+y+2/3,-x+1/3,z+1/3

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Components

#1: Protein
Antitoxin Rv0298


Mass: 8234.988 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mycobacterium tuberculosis H37Rv (bacteria)
Gene: Rv0298 / Plasmid: pMCSG53 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Gold / References: UniProt: P9WJ09
#2: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: SO4
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 414 / 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: 2.55 Å3/Da / Density % sol: 51.85 %
Crystal growTemperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8.5 / Details: 0.1 M Tris pH 8.5, 1.0 M magnesium sulfate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: NSLS-II / Beamline: 19-ID / Wavelength: 0.9795 Å
DetectorType: DECTRIS EIGER2 XE 9M / Detector: PIXEL / Date: Jul 25, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 1.6→50 Å / Num. obs: 84954 / % possible obs: 99.4 % / Redundancy: 9 % / Biso Wilson estimate: 20.78 Å2 / CC1/2: 0.995 / Rmerge(I) obs: 0.112 / Rpim(I) all: 0.038 / Rrim(I) all: 0.118 / Net I/σ(I): 18.9
Reflection shellResolution: 1.6→1.63 Å / Redundancy: 3.1 % / Rmerge(I) obs: 0.901 / Mean I/σ(I) obs: 1.04 / Num. unique obs: 3917 / CC1/2: 0.411 / Rpim(I) all: 0.556 / Rrim(I) all: 0.968 / % possible all: 91.1

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
HKL-3000data reduction
HKL-3000data scaling
HKL-3000phasing
MLPHAREphasing
MOLREPphasing
RefinementMethod to determine structure: SAD / Resolution: 1.6→22.36 Å / SU ML: 0.2121 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 17.5181
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.186 4094 4.84 %
Rwork0.1655 80479 -
obs0.1664 84573 98.89 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 27.21 Å2
Refinement stepCycle: LAST / Resolution: 1.6→22.36 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3032 0 20 414 3466
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01273233
X-RAY DIFFRACTIONf_angle_d1.23054371
X-RAY DIFFRACTIONf_chiral_restr0.0773527
X-RAY DIFFRACTIONf_plane_restr0.0165574
X-RAY DIFFRACTIONf_dihedral_angle_d13.92161253
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.6-1.620.33981240.34652373X-RAY DIFFRACTION85.43
1.62-1.640.32211360.33872664X-RAY DIFFRACTION93.83
1.64-1.660.30941840.27352627X-RAY DIFFRACTION95.58
1.66-1.680.26971130.25242713X-RAY DIFFRACTION96.25
1.68-1.70.25571750.21842709X-RAY DIFFRACTION97.01
1.7-1.730.22831400.21682809X-RAY DIFFRACTION99.8
1.73-1.750.25821340.19942796X-RAY DIFFRACTION99.97
1.75-1.780.17511370.19132794X-RAY DIFFRACTION100
1.78-1.810.18561210.18482820X-RAY DIFFRACTION100
1.81-1.840.24061560.17562838X-RAY DIFFRACTION100
1.84-1.870.20061420.17952782X-RAY DIFFRACTION100
1.87-1.910.19971160.17842882X-RAY DIFFRACTION100
1.91-1.950.20441240.19142765X-RAY DIFFRACTION100
1.95-1.990.23961700.20052773X-RAY DIFFRACTION100
1.99-2.040.20961890.16232745X-RAY DIFFRACTION100
2.04-2.090.22121390.15382839X-RAY DIFFRACTION100
2.09-2.140.18951150.14692845X-RAY DIFFRACTION100
2.14-2.210.16951460.13682830X-RAY DIFFRACTION100
2.21-2.280.17892010.14752746X-RAY DIFFRACTION100
2.28-2.360.17031410.16252783X-RAY DIFFRACTION100
2.36-2.450.13941020.14722804X-RAY DIFFRACTION100
2.45-2.560.18771320.15692864X-RAY DIFFRACTION100
2.56-2.70.15711580.1592784X-RAY DIFFRACTION100
2.7-2.870.20281620.16492802X-RAY DIFFRACTION100
2.87-3.090.21091120.16452818X-RAY DIFFRACTION100
3.09-3.40.14721500.15052814X-RAY DIFFRACTION100
3.4-3.890.14551220.13872819X-RAY DIFFRACTION100
3.89-4.890.1651160.1442825X-RAY DIFFRACTION100
4.89-22.360.1751370.17872816X-RAY DIFFRACTION99.97
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)
17.197717360160.664610777624-0.3350895709882.473074002850.7802718102911.482324724610.0212119078456-0.320633779256-0.01013076739140.108420362422-0.03321181239020.247243680215-0.0486668410081-0.216259288025-0.01199022272420.153936310360.0114078550498-0.03124066963830.245303151670.01858884942210.1742087934691.8571204823736.513752089230.925709394
24.567006357820.6497731826913.223244514853.273560779492.628517526466.52922153609-0.05627840544580.03455075035370.242692950725-0.04350213293370.01938545236560.0834741122285-0.0245608937889-0.02633003887390.07392848288270.118281638176-0.00765316339950.003576518199330.1685201903980.04548342440550.178908011794-0.689205164936.803915773818.3508818129
35.70906287996-5.081083902395.906413415024.85826806154-5.541659562396.55321343593-0.149718141834-0.776732157325-0.239890448534-0.326061171574-0.152623319597-0.9505551425110.6072003661470.02999883711740.2739475962480.3578623555080.05910875480190.04223272695150.4780095810690.117359221730.454370905884-2.3217711881631.681770946533.570782563
43.44643030098-3.15279035558-1.53078236333.036032200511.074017405552.232652878060.09302367669930.2622016260190.040977952109-0.217371476436-0.1513934978710.161668159765-0.0540243518104-0.3453892349550.1046779681080.176891079599-0.0124288110602-0.03191833347040.2658895634630.02385111455150.197633830159-8.9369745050330.284352859520.0081472441
58.633250957984.9536415331-1.848758757233.94384906802-1.084813448572.299774213280.131512607693-0.317579711616-0.0733886469430.13518389081-0.127872468705-0.02819818578940.05089785879160.00373983577561-0.008415546248440.1232027691170.0039774479394-0.008959607627670.1573358164790.02171028553990.1299587207543.6908528776430.771565509222.6527996415
64.514586357614.07355240543-2.319357031275.04707170379-0.7264006236613.19797571262-0.1843293877070.320329327713-0.4218385944741.118340621790.2921646449840.04551608500440.232289666337-0.769446664024-0.3663283565780.473107731753-0.0533182861410.05998098594920.364730434669-0.01391539318850.360554193985-53.4941927203-0.5430536509728.9019991853
71.08263408945-0.8026079255031.972190502035.76419757813-5.250946728336.820840086450.003224323339320.2265005848680.00222805350933-0.123118405934-0.100422942238-0.166391341991-0.047250979790.323923481040.0673764229150.168013719255-0.01341789515590.0529832577640.211086565725-0.03260793221560.194389881493-38.23940218672.4567625154628.6407138147
83.88739752636-3.15902886234-2.116900296477.09839605364.052697512243.66420500445-0.02405077201320.0685924480631-0.250664101669-0.058281408033-0.0628758898650.2034788953210.0612472126962-0.0728946573410.07728764390940.131630717985-0.01459813726990.02377461485740.126971145931-0.009007309216790.129813802919-47.34401657825.5724628288337.9222781511
95.243230524740.339957666822-0.2744898483356.805288357516.193474969595.718156396940.406416719648-0.2396441420120.76232155462-0.0917332379374-0.7843334920530.783940359634-0.658953032027-0.6892379217060.3416161657270.2399500833760.01162221250590.04895209399230.207524865777-0.06792248856030.30706552343-52.373543394524.924127696746.9304462163
106.437601520910.362974272017-2.921109894919.23362641708-6.647966393579.89800477615-0.01136174126080.6078173459920.153660630278-0.104555499795-0.42699596675-0.00782898746455-0.08561718056660.1843862809780.4371489790040.266105019812-0.0242902089870.02210169486470.251904360743-0.0505851789090.248820154941-50.3160342033.1981717411424.5560437199
116.351816668330.0385234104564-1.699757688361.325217616680.02917292689521.617480395850.03226149329230.2273349057770.0706660736379-0.0524834441401-0.000558965340737-0.0375898850482-0.0988939450319-0.0824029960457-0.02871186892770.165657639651-0.006699793395680.03670574985670.141894640143-0.01212945020410.131764843018-48.69765843910.270826462934.0938198835
129.010246602395.42223724133-2.558206584797.68389580773-2.406078978865.013793787640.2448959218230.672754440094-0.1250837634840.03520647951410.213445687383-0.940007543729-0.3654759132140.344170052403-0.4762290767260.29906767578-0.007209184274820.09762256377480.281803245004-0.05330343334790.42863813427-28.67179805247.979102583332.7950264488
132.43663356825-0.8342498880741.588638733912.34753346641-0.1242459429541.16575885998-0.0724074696364-0.322632790424-0.204383026050.2756776278630.08822904900240.176647176091-0.0386201445813-0.165304391455-0.01291301899270.261950277298-0.0173934209670.05174515025840.2317798521150.00254018498280.190123010813-30.681510547137.313011461543.3228853533
141.185475127560.3408172697570.448211752164.757922975584.237115681889.13648248888-0.02583355763670.01498496602870.0441943662672-0.0560806577811-0.0138420879131-0.0224163474845-0.2717791588410.137054112977-0.004859919179590.141250844783-0.01461034700820.02353618600630.129429871547-0.001766159833840.129574425431-24.792025167436.078910391331.8756651187
156.40886365739-2.9482134095-2.934262129564.62863284052.336610976157.861370192940.04763564372840.435889577953-0.159372246258-1.26334762332-0.389049883067-0.0372545714438-0.111929061109-0.9429792327760.3118710832910.330153040712-0.03945164728150.02927307250750.213862733914-0.01951278322240.199072686484-28.380652038922.163724292816.2082468272
163.81321076073-1.58432626619-4.961065137393.502433776220.5979979832397.79218949656-0.0758619752757-0.31130574372-0.119595986732-0.1297955969890.2746198827340.301118706247-0.356060493199-0.290624396169-0.2094955923540.298678413259-0.01541509478680.04323002220790.253626257007-0.03853648791530.281266482679-34.473632816645.84191813734.9610981726
171.372250563180.772086714928-1.237471114682.42917545114-2.182412958665.039225343990.04003961459190.06155996880340.01915978624450.06491616838670.006802511650130.094229854837-0.0715395234972-0.195086257095-0.07073977099340.173533936982-0.01357256949140.03317019536910.184408514134-0.02464062239840.162717281742-30.62340391135.533923020729.8121475121
186.078351284242.81880486909-2.080643347048.07797431954-7.181853259147.194436760090.0776227161905-0.316999523711-0.5225867097040.6541362649090.1983208758660.00244651734555-0.7909378514540.0734261279177-0.2756011351610.417928932962-0.05404140507810.03171954088730.239103421696-0.0460601453250.278466753438-20.1123649794.2763411765123.0163997578
193.183846254310.6321435751081.652219554482.31481267677-0.8651120078414.681986594150.04746252490390.00654577451343-0.366154696179-0.1094871712310.154326173909-0.1448190663920.218326445914-0.141926488858-0.1765341885260.174721406515-0.04074930304660.01496213964840.1982153577830.006375682854870.236691208458-12.079307853516.947539378623.7710958614
205.65359629784-1.46336888509-0.478473865454.2827771685-0.3075531810872.053636631720.0268769111363-0.04564789436190.008149418134820.187441853676-0.08270744912830.02165340535690.0393483402297-0.08660250815190.06112233997540.18883351683-0.04130457071370.02810405084430.151167027318-0.01753985009270.139654755582-27.242299245714.999335809827.871311466
213.520600491483.06506013443-3.953126115057.05039622742-4.975483585845.32423087978-0.2541503655960.336566958033-0.359309362559-0.807441176896-0.174355830961-0.716434206745-0.6702406227030.254245383690.4163789426080.460924615262-0.03851148428570.07802471957720.359374308764-0.01061002055610.353956311559-17.1427994397.1622466001717.9805729152
221.64797288312-2.43571817451.812917515475.70993794376-4.286980055253.34114160338-0.021573014754-0.0720790606643-0.3363284241070.1799821879330.1459182333040.4196193416870.018915169272-0.291197177105-0.1582168723760.188455880541-0.04100286346820.03221064268620.208868635415-0.02154400505090.244392272718-31.90608237728.1002748231121.1443174773
234.020912778183.536152060232.683146482127.818392052214.923467681414.53876419959-0.08212923022520.242243915873-0.0934249623576-0.1793775265340.16148490959-0.179518543656-0.07546502707560.148193901325-0.07221490928810.126516753853-0.01659109054710.02699355564730.129128551813-0.00720889654520.133845916757-23.295621081317.721470982120.7347765532
242.32988787566-1.55180563508-1.263286762754.626249212835.50040392246.699779014840.322512846533-0.6404578029390.5719117837710.3455738374630.190365276355-0.73278638373-0.2764326116090.484269322543-0.4394609044090.236955250272-0.04751324835820.01566175082270.237369531228-0.08319090836930.24204022734-18.251693410332.681997750635.9504735007
254.406983286541.92939322408-0.3220047868694.5718306774-2.909657964938.759369173180.217251969845-0.3920470695650.9469773601870.0803335685254-0.3864511638310.0247954305007-0.7305507626991.230922372250.01965224966240.203565582067-0.0833916033290.003556722202970.2796863897460.03600496543030.23494557363419.173183843544.108475705514.6246511735
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 1 through 28 )AA1 - 281 - 28
22chain 'A' and (resid 29 through 50 )AA29 - 5029 - 50
33chain 'B' and (resid 2 through 11 )BB2 - 111 - 10
44chain 'B' and (resid 12 through 28 )BB12 - 2811 - 27
55chain 'B' and (resid 29 through 45)BB29 - 4528 - 44
66chain 'C' and (resid 2 through 11 )CC2 - 111 - 10
77chain 'C' and (resid 12 through 28 )CC12 - 2811 - 27
88chain 'C' and (resid 29 through 45 )CC29 - 4528 - 44
99chain 'C' and (resid 46 through 50 )CC46 - 5045 - 49
1010chain 'D' and (resid 1 through 11 )DD1 - 111 - 11
1111chain 'D' and (resid 12 through 50 )DD12 - 5012 - 50
1212chain 'E' and (resid 2 through 11 )EE2 - 111 - 10
1313chain 'E' and (resid 12 through 28 )EE12 - 2811 - 27
1414chain 'E' and (resid 29 through 45 )EE29 - 4528 - 44
1515chain 'E' and (resid 46 through 50 )EE46 - 5045 - 49
1616chain 'F' and (resid 1 through 11 )FF1 - 111 - 11
1717chain 'F' and (resid 12 through 50 )FF12 - 5012 - 50
1818chain 'G' and (resid 1 through 11 )GG1 - 111 - 11
1919chain 'G' and (resid 12 through 28 )GG12 - 2812 - 28
2020chain 'G' and (resid 29 through 50 )GG29 - 5029 - 50
2121chain 'H' and (resid 2 through 11 )HH2 - 111 - 10
2222chain 'H' and (resid 12 through 28 )HH12 - 2811 - 27
2323chain 'H' and (resid 29 through 45 )HH29 - 4528 - 44
2424chain 'H' and (resid 46 through 50 )HH46 - 5045 - 49
2525Chain 'B' and (resid 46 through 50)BB46 - 5045 - 49

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