[English] 日本語
Yorodumi
- PDB-8da9: Coevolved affibody-Z domain pair LL2.c3 -

+
Open data


ID or keywords:

Loading...

-
Basic information

Entry
Database: PDB / ID: 8da9
TitleCoevolved affibody-Z domain pair LL2.c3
Components
  • (Affibody LL2. ...) x 2
  • Immunoglobulin G-binding protein A
KeywordsPROTEIN BINDING / affibody
Function / homology
Function and homology information


IgG binding / extracellular region
Similarity search - Function
Immunoglobulin FC, subunit C / Octapeptide repeat / Octapeptide repeat / Protein A, Ig-binding domain / B domain / Lysin motif / LysM domain superfamily / LysM domain / LysM domain profile. / LysM domain ...Immunoglobulin FC, subunit C / Octapeptide repeat / Octapeptide repeat / Protein A, Ig-binding domain / B domain / Lysin motif / LysM domain superfamily / LysM domain / LysM domain profile. / LysM domain / Immunoglobulin/albumin-binding domain superfamily / YSIRK type signal peptide / YSIRK Gram-positive signal peptide / LPXTG cell wall anchor motif / Gram-positive cocci surface proteins LPxTG motif profile. / LPXTG cell wall anchor domain / Single alpha-helices involved in coiled-coils or other helix-helix interfaces / Up-down Bundle / Mainly Alpha
Similarity search - Domain/homology
Immunoglobulin G-binding protein A
Similarity search - Component
Biological speciesStaphylococcus aureus (bacteria)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.35 Å
AuthorsJude, K.M. / Yang, A. / Garcia, K.C.
Funding support United States, 2items
OrganizationGrant numberCountry
Howard Hughes Medical Institute (HHMI) United States
The G. Harold and Leila Y. Mathers FoundationMF-1802-00128 United States
CitationJournal: Science / Year: 2023
Title: Deploying synthetic coevolution and machine learning to engineer protein-protein interactions.
Authors: Yang, A. / Jude, K.M. / Lai, B. / Minot, M. / Kocyla, A.M. / Glassman, C.R. / Nishimiya, D. / Kim, Y.S. / Reddy, S.T. / Khan, A.A. / Garcia, K.C.
History
DepositionJun 13, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 26, 2023Provider: repository / Type: Initial release
Revision 1.1Aug 9, 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
Revision 1.2Nov 22, 2023Group: Data collection / Structure summary / Category: chem_comp_atom / chem_comp_bond / struct / Item: _struct.title

-
Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

-
Assembly

Deposited unit
A: Immunoglobulin G-binding protein A
B: Affibody LL2.FIIV
C: Immunoglobulin G-binding protein A
D: Affibody LL2.FIIV
hetero molecules


Theoretical massNumber of molelcules
Total (without water)31,4189
Polymers30,9454
Non-polymers4725
Water2,414134
1
A: Immunoglobulin G-binding protein A
B: Affibody LL2.FIIV
hetero molecules


Theoretical massNumber of molelcules
Total (without water)15,6474
Polymers15,4592
Non-polymers1882
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1860 Å2
ΔGint-23 kcal/mol
Surface area7030 Å2
MethodPISA
2
C: Immunoglobulin G-binding protein A
D: Affibody LL2.FIIV
hetero molecules


Theoretical massNumber of molelcules
Total (without water)15,7705
Polymers15,4862
Non-polymers2843
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2030 Å2
ΔGint-32 kcal/mol
Surface area7060 Å2
MethodPISA
Unit cell
Length a, b, c (Å)53.403, 54.259, 68.601
Angle α, β, γ (deg.)90.000, 94.410, 90.000
Int Tables number5
Space group name H-MC121
Space group name HallC2y
Symmetry operation#1: x,y,z
#2: -x,y,-z
#3: x+1/2,y+1/2,z
#4: -x+1/2,y+1/2,-z

-
Components

-
Affibody LL2. ... , 2 types, 2 molecules BD

#2: Protein Affibody LL2.FIIV


Mass: 7643.585 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli (E. coli)
#3: Protein Affibody LL2.FIIV


Mass: 7670.631 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli (E. coli)

-
Antibody , 1 types, 2 molecules AC

#1: Antibody Immunoglobulin G-binding protein A / IgG-binding protein A / Staphylococcal protein A / SpA


Mass: 7815.640 Da / Num. of mol.: 2 / Mutation: Q9L, F13V, G29A, I31F
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: spa / Production host: Escherichia coli (E. coli) / References: UniProt: P38507

-
Non-polymers , 3 types, 139 molecules

#4: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#5: Chemical ChemComp-SO4 / SULFATE ION


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


Mass: 18.015 Da / Num. of mol.: 134 / Source method: isolated from a natural source / Formula: H2O

-
Details

Has ligand of interestN

-
Experimental details

-
Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

-
Sample preparation

CrystalDensity Matthews: 1.6 Å3/Da / Density % sol: 23.18 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop / pH: 7
Details: 2.4 M Ammonium sulfate 0.1M HEPES pH 7.0 Cryoprotected with 30% glycerol

-
Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL12-2 / Wavelength: 0.88557 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Mar 16, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.88557 Å / Relative weight: 1
ReflectionResolution: 1.35→38 Å / Num. obs: 41323 / % possible obs: 95.84 % / Redundancy: 6.8 % / Biso Wilson estimate: 17.62 Å2 / CC1/2: 0.997 / CC star: 0.999 / Rmerge(I) obs: 0.1129 / Rpim(I) all: 0.0467 / Rrim(I) all: 0.1224 / Net I/σ(I): 8.93
Reflection shellResolution: 1.35→1.398 Å / Redundancy: 93.56 % / Rmerge(I) obs: 3.679 / Mean I/σ(I) obs: 0.76 / Num. unique obs: 4054 / CC1/2: 0.172 / CC star: 0.542 / Rpim(I) all: 1.522 / Rrim(I) all: 3.989 / % possible all: 93.56

-
Processing

Software
NameVersionClassification
Blu-Icedata collection
PHENIX1.20.1_4487refinement
XDSdata reduction
BUSTERrefinement
PHENIXphasing
XDSdata reduction
Aimlessdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5djt

5djt


Resolution: 1.35→38 Å / SU ML: 0.1875 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.4308
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflectionSelection details
Rfree0.1981 1640 3.98 %random selection
Rwork0.1754 39553 --
obs0.1763 41193 95.85 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 23.47 Å2
Refinement stepCycle: LAST / Resolution: 1.35→38 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1820 0 27 134 1981
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0141892
X-RAY DIFFRACTIONf_angle_d1.31352572
X-RAY DIFFRACTIONf_chiral_restr0.0762281
X-RAY DIFFRACTIONf_plane_restr0.0095345
X-RAY DIFFRACTIONf_dihedral_angle_d13.2621712
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.35-1.390.40911390.36393202X-RAY DIFFRACTION93.8
1.39-1.430.36561240.35183101X-RAY DIFFRACTION90.56
1.43-1.490.27921360.26093293X-RAY DIFFRACTION96.16
1.49-1.550.251280.23723287X-RAY DIFFRACTION96.41
1.55-1.620.22551460.21433305X-RAY DIFFRACTION96.56
1.62-1.70.22661290.19243334X-RAY DIFFRACTION96.89
1.7-1.810.22911370.18963252X-RAY DIFFRACTION94.19
1.81-1.950.20491350.16443330X-RAY DIFFRACTION97.44
1.95-2.140.17381480.15363360X-RAY DIFFRACTION98.07
2.14-2.450.1761470.14343348X-RAY DIFFRACTION97.25
2.45-3.090.18881300.16193345X-RAY DIFFRACTION96.34
3.09-380.17711410.16393396X-RAY DIFFRACTION96.51
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)
13.59809936512-3.358669523960.5716462000913.06718504655-0.5079808967170.121407346789-0.0235503530527-0.06063462426140.397540914904-0.239864621480.08843650076910.114980492025-0.17626164981-0.0947300642769-0.02718847294710.2681315790590.04011315424390.005495216562020.241430803178-0.001549312264650.27915815740326.407410123155.10734038467.97391729337
27.73341484227-4.10357705036-4.624205471239.244914104351.438206657418.457287930760.3612464517880.1338911165670.199280628004-0.346123006388-0.237924350802-0.33891486076-0.3643603784750.114998526202-0.1247331771830.1780112877270.005170549934560.007158795005340.1329928009540.007510771547390.11652464822640.836479577648.78530442153.82140979177
39.47259928632-0.1436962640311.22122925533.93589014702-0.1527611539231.90461754641-0.03327498238780.173650104113-0.168396642433-0.2757496239250.0942700611028-0.01482531488320.1123971056640.0801447725185-0.0291462311590.180534411874-0.01211010738660.003992436136970.139050873276-0.002586714144210.098360867285838.584155938539.04832442783.64457313392
43.53560119266-5.39418811032-0.5343935348858.733087891960.3911007257363.024982105040.0130325276268-0.4673088644280.07293688787760.0161907928790.149742154255-0.3018165474450.02831981313910.143976562519-0.1378158815950.13003870433-0.00808772159916-0.01764598689660.147535436501-0.0149960401170.1265387346941.979135305841.51513802611.9956798504
54.326922326854.97364348547-1.654276596695.71728080654-1.371296164933.405387941010.0743892895841-0.246112044603-0.904428504692-0.1672410940050.240055751611-0.209178008492-0.04701149310030.0319069804754-0.1833487055490.267559182228-0.04383356961010.004293993983820.252037115946-0.003565426216040.37698721162529.525471018737.9713145019-8.21768209167
64.323562899132.68937863419-1.386980734263.29667019129-0.08179156866731.66789059410.0432679996151-0.0233658803538-0.1774425129870.169612031117-0.054358877661-0.2638663945170.01661278471760.04905445306360.006910044130440.169618169328-0.00153403640942-0.01190024645920.1412534441730.01742692440870.12921009959443.146834945550.4171133209-4.84789715481
73.035064203934.28997868367-0.1771159675796.14892545278-0.05256006132033.4522566352-0.1087053986730.35401874328-0.14547050796-0.2032857814040.141164513165-0.375882099468-0.1714584429380.277225875715-0.01476524602850.158739353298-0.03024290750310.005928354494970.134884889503-0.004079646656760.15192999834645.209475824151.9822951487-13.4641530257
83.772362556143.36573594583-1.900804278212.97923303134-1.748385528110.9713297066850.0195252894655-0.1516593563110.547964563294-0.0746937735420.0709565495272-0.0126173430539-0.07686968788350.154534410454-0.1986153949940.216401659275-0.0137067022680.00820379629720.217683602896-0.02565972323050.23017675044222.380676837251.822187286226.6713383949
94.922363326550.5205663275730.6883126879485.324963627370.4248057384032.574593482140.0510256585296-0.0246670206647-0.02238448338750.149368246427-0.08104003553530.151662882162-0.00722983983713-0.1404648375650.03463200573390.132379353028-0.003931792864110.01279884452560.120570328538-0.009951682337270.086581559132410.965745513439.063636241230.5578276898
104.070467100466.09606440478-0.1926238143029.24496587718-0.2558604250542.47747333391-0.05679713729470.4003301866380.105664470859-0.2023157787350.1498759064650.2825796895770.0085424930148-0.150365114321-0.03109018553850.1331754901460.00437532596134-0.01312755322880.1473456630760.005556169772860.1192278682619.8203160615339.182754352121.8376942267
111.081953829090.844086358265-1.164537010754.35115934370.3394622878342.085767315210.39354045804-0.225691803166-0.7922337350330.02982413734730.149797455384-0.1247169079110.3741515451330.292536756055-0.3624733425740.2548882070080.0620475430591-0.05102442764030.232697457571-0.05509342702280.31120545716319.048396989936.605690953641.2668561641
126.63721813527-5.038521172422.996017543863.96937490996-1.435802739027.107449696040.343339191757-0.377414009635-0.496508901228-0.141058847994-0.0274119403940.5167816883810.355801814278-0.114345104439-0.2290525867030.179378015483-0.0137197005517-0.02625149803580.1842132268480.003268065457310.2546194447764.3109878854942.833307128638.8886229344
133.52399046749-0.901614894672-0.8096951123542.37776157379-0.02156386833282.423073061640.09398886714460.0463597358830.004620203025940.0101834656496-0.07529387638820.114150355617-0.081882297569-0.0896550113329-0.02310053625790.1314690869220.003033921418730.005023762429460.118189733626-0.01459980213540.1095558685477.5232929422651.517981138738.3423803554
146.07896644031-4.739808163470.7527699368735.49581774365-0.8300710806982.26404943365-0.163261924449-0.573265478590.03531409528580.1001872510360.194234637801-0.090548008590.0170320679784-0.0883251768048-0.0783677704550.1301491104570.03426564927720.009947856436990.1491108061870.004929697034930.1053164420944.3179522650550.011635796446.9682259526
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 0 through 8 )AA0 - 81 - 9
22chain 'A' and (resid 9 through 18 )AA9 - 1810 - 19
33chain 'A' and (resid 19 through 37 )AA19 - 3720 - 38
44chain 'A' and (resid 38 through 57 )AA38 - 5739 - 58
55chain 'B' and (resid 0 through 8 )BB0 - 81 - 9
66chain 'B' and (resid 9 through 37 )BB9 - 3710 - 38
77chain 'B' and (resid 38 through 57 )BB38 - 5739 - 58
88chain 'C' and (resid 0 through 11 )CD0 - 111 - 12
99chain 'C' and (resid 12 through 37 )CD12 - 3713 - 38
1010chain 'C' and (resid 38 through 57 )CD38 - 5739 - 58
1111chain 'D' and (resid 0 through 9 )DE0 - 91 - 10
1212chain 'D' and (resid 10 through 18 )DE10 - 1811 - 19
1313chain 'D' and (resid 19 through 37 )DE19 - 3720 - 38
1414chain 'D' and (resid 38 through 57 )DE38 - 5739 - 58

+
About Yorodumi

-
News

-
Feb 9, 2022. New format data for meta-information of EMDB entries

New format data for meta-information of EMDB entries

  • Version 3 of the EMDB header file is now the official format.
  • The previous official version 1.9 will be removed from the archive.

Related info.:EMDB header

External links:wwPDB to switch to version 3 of the EMDB data model

-
Aug 12, 2020. Covid-19 info

Covid-19 info

URL: https://pdbj.org/emnavi/covid19.php

New page: Covid-19 featured information page in EM Navigator.

Related info.:Covid-19 info / Mar 5, 2020. Novel coronavirus structure data

+
Mar 5, 2020. Novel coronavirus structure data

Novel coronavirus structure data

Related info.:Yorodumi Speices / Aug 12, 2020. Covid-19 info

External links:COVID-19 featured content - PDBj / Molecule of the Month (242)：Coronavirus Proteases

+
Jan 31, 2019. EMDB accession codes are about to change! (news from PDBe EMDB page)

EMDB accession codes are about to change! (news from PDBe EMDB page)

  • The allocation of 4 digits for EMDB accession codes will soon come to an end. Whilst these codes will remain in use, new EMDB accession codes will include an additional digit and will expand incrementally as the available range of codes is exhausted. The current 4-digit format prefixed with “EMD-” (i.e. EMD-XXXX) will advance to a 5-digit format (i.e. EMD-XXXXX), and so on. It is currently estimated that the 4-digit codes will be depleted around Spring 2019, at which point the 5-digit format will come into force.
  • The EM Navigator/Yorodumi systems omit the EMD- prefix.

Related info.:Q: What is EMD? / ID/Accession-code notation in Yorodumi/EM Navigator

External links:EMDB Accession Codes are Changing Soon! / Contact to PDBj

+
Jul 12, 2017. Major update of PDB

Major update of PDB

  • wwPDB released updated PDB data conforming to the new PDBx/mmCIF dictionary.
  • This is a major update changing the version number from 4 to 5, and with Remediation, in which all the entries are updated.
  • In this update, many items about electron microscopy experimental information are reorganized (e.g. em_software).
  • Now, EM Navigator and Yorodumi are based on the updated data.

External links:wwPDB Remediation / Enriched Model Files Conforming to OneDep Data Standards Now Available in the PDB FTP Archive

-
Yorodumi

Thousand views of thousand structures

  • Yorodumi is a browser for structure data from EMDB, PDB, SASBDB, etc.
  • This page is also the successor to EM Navigator detail page, and also detail information page/front-end page for Omokage search.
  • The word "yorodu" (or yorozu) is an old Japanese word meaning "ten thousand". "mi" (miru) is to see.

Related info.:EMDB / PDB / SASBDB / Comparison of 3 databanks / Yorodumi Search / Aug 31, 2016. New EM Navigator & Yorodumi / Yorodumi Papers / Jmol/JSmol / Function and homology information / Changes in new EM Navigator and Yorodumi

Read more