[English] 日本語
Yorodumi
- PDB-2y5t: Crystal structure of the pathogenic autoantibody CIIC1 in complex... -

+
Open data


ID or keywords:

Loading...

-
Basic information

Entry
Database: PDB / ID: 2y5t
TitleCrystal structure of the pathogenic autoantibody CIIC1 in complex with the triple-helical C1 peptide
Components
  • (C1) x 2
  • (CIIC1 FAB FRAGMENT ...) x 2
KeywordsIMMUNE SYSTEM / ANTIBODY / RHEUMATOID ARTHRITIS / ARTHRITOGENIC
Function / homologyImmunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta
Function and homology information
Biological speciesMUS MUSCULUS (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å
AuthorsDobritzsch, D. / Lindh, I. / Schneider, N. / Uysal, H. / Nandakumar, K.S. / Burkhardt, H. / Schneider, G. / Holmdahl, R.
CitationJournal: Arthritis Rheum. / Year: 2011
Title: Crystal Structure of an Arthritogenic Anticollagen Immune Complex.
Authors: Dobritzsch, D. / Lindh, I. / Uysal, H. / Nandakumar, K.S. / Burkhardt, H. / Schneider, G. / Holmdahl, R.
History
DepositionJan 17, 2011Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 14, 2011Provider: repository / Type: Initial release
Revision 1.1Aug 23, 2017Group: Data collection / Category: diffrn_detector / Item: _diffrn_detector.detector / _diffrn_detector.type
Revision 1.2Dec 20, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_conn.pdbx_leaving_atom_flag / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

-
Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

-
Assembly

Deposited unit
A: CIIC1 FAB FRAGMENT HEAVY CHAIN
B: CIIC1 FAB FRAGMENT LIGHT CHAIN
E: C1
F: C1
G: C1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)58,8728
Polymers58,6525
Non-polymers2203
Water5,278293
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11190 Å2
ΔGint-61.9 kcal/mol
Surface area22410 Å2
MethodPISA
Unit cell
Length a, b, c (Å)81.050, 81.050, 168.450
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number152
Space group name H-MP3121

-
Components

-
Protein/peptide , 2 types, 3 molecules EGF

#3: Protein/peptide C1


Mass: 3073.250 Da / Num. of mol.: 2 / Fragment: C1-EPITOPE / Source method: obtained synthetically
Details: TRIPLE-HELICAL SYNTHETIC PEPTIDE, CHAINS CROSSLINKED AT C-TERMINUS, CONTAINS C1-EPITOPE OF COLLAGEN TYPE II FROM MOUSE FLANKED BY GPO REPEATS
Source: (synth.) MUS MUSCULUS (house mouse)
#4: Protein/peptide C1


Mass: 3551.835 Da / Num. of mol.: 1 / Fragment: C1-EPITOPE / Source method: obtained synthetically
Details: TRIPLE-HELICAL SYNTHETIC PEPTIDE, CHAINS CROSSLINKED AT C-TERMINUS, CONTAINS C1-EPITOPE OF COLLAGEN TYPE II FROM MOUSE FLANKED BY GPO REPEATS
Source: (synth.) MUS MUSCULUS (house mouse)

-
Antibody , 2 types, 2 molecules AB

#1: Antibody CIIC1 FAB FRAGMENT HEAVY CHAIN


Mass: 24894.230 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Details: DISULFIDE BRIDGE BETWEEN A22 AND A96, A146 AND A201, A134 AND A218 A22 AND A96, A146 AND A201, A134 AND A218
Source: (natural) MUS MUSCULUS (house mouse) / Cell line: MURINE HYBRIDOMA
#2: Antibody CIIC1 FAB FRAGMENT LIGHT CHAIN


Mass: 24059.471 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Details: DISULFIDE BRIDGE BETWEEN B23 AND B92, B138 AND B198
Source: (natural) MUS MUSCULUS (house mouse) / Cell line: MURINE HYBRIDOMA

-
Non-polymers , 3 types, 296 molecules

#5: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#6: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 293 / Source method: isolated from a natural source / Formula: H2O

-
Details

Nonpolymer detailsL-HYDROXYPROLINE (HYP): PEPTIDE-BONDED TO OTHER AMINO ACIDS.

-
Experimental details

-
Experiment

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

-
Sample preparation

CrystalDensity Matthews: 2.7 Å3/Da / Density % sol: 54 % / Description: NONE
Crystal growpH: 8
Details: 100 MM TRIS PH 8.0, 55-57% (V/V) 2-METHYL-2,4-PENTANEDIOL.

-
Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.979
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Apr 12, 2010
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.979 Å / Relative weight: 1
ReflectionResolution: 2.2→56.2 Å / Num. obs: 33244 / % possible obs: 99.9 % / Observed criterion σ(I): 2 / Redundancy: 5.2 % / Biso Wilson estimate: 38.5 Å2 / Rmerge(I) obs: 0.12 / Net I/σ(I): 11.5
Reflection shellResolution: 2.2→2.32 Å / Redundancy: 5.4 % / Rmerge(I) obs: 0.63 / Mean I/σ(I) obs: 2 / % possible all: 100

-
Processing

Software
NameVersionClassification
REFMAC5.4.0078refinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2VL5
Resolution: 2.2→43.85 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.925 / SU B: 12.386 / SU ML: 0.141 / Cross valid method: THROUGHOUT / ESU R: 0.227 / ESU R Free: 0.201 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.RESIDUES A223-233, E1-5, E32-34, F1-5, F33-38, G1-3, G28-34 ARE DISORDERED AND NOT VISIBLE IN THE MAP
RfactorNum. reflection% reflectionSelection details
Rfree0.24544 1683 5.1 %RANDOM
Rwork0.18845 ---
obs0.19127 31559 99.84 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 16.984 Å2
Baniso -1Baniso -2Baniso -3
1-1.17 Å20.59 Å20 Å2
2--1.17 Å20 Å2
3----1.76 Å2
Refinement stepCycle: LAST / Resolution: 2.2→43.85 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3860 0 13 293 4166
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.0224062
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.272.0045580
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.0875538
X-RAY DIFFRACTIONr_dihedral_angle_2_deg37.3824.094149
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.9515601
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.1031520
X-RAY DIFFRACTIONr_chiral_restr0.0770.2619
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.0223131
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.491.52622
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it0.9324268
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it1.41931440
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it2.2314.51299
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.2→2.257 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.319 119 -
Rwork0.253 2298 -
obs--100 %
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)
10.8262-0.2598-0.5214.34181.14631.7144-0.0210.1060.0855-0.2879-0.0206-0.39080.04120.30660.04160.2387-0.0952-0.0470.17810.00130.1952-26.22975.14412.0717
21.461.5020.51862.7457-0.02744.7967-0.0077-0.2137-0.0001-0.0032-0.02920.16230.0471-0.14620.03690.2145-0.1136-0.07890.06050.04910.1732-37.02532.598814.895
33.22080.11111.06972.50360.20431.4625-0.12730.1493-0.0505-0.21920.05160.07360.1387-0.02560.07570.3074-0.1135-0.08480.16550.04260.1338-35.46955.94065.9597
40.21110.43290.03528.55650.81521.2993-0.0824-0.0729-0.11540.17090.0264-0.07880.09340.12730.0560.2162-0.0961-0.03620.11360.04480.1329-31.9714-0.152118.0397
52.2980.82481.59331.40960.42364.3422-0.169-0.22860.13360.0873-0.02450.0479-0.1530.07660.19350.09330.02960.02370.132-0.04660.1882-22.17623.469636.4745
62.65720.67891.00621.3573-0.25563.9914-0.0362-0.2232-0.00630.0366-0.0106-0.06390.28450.02640.04670.16-0.00160.01050.1212-0.03310.1291-18.619317.631737.1764
71.0620.47811.12991.48390.80673.89210.0643-0.30310.00760.2799-0.0250.29050.1607-0.5015-0.03940.313-0.12860.02330.25760.02960.3093-46.3308-9.151428.2341
81.52190.57830.88832.63250.42653.43910.1043-0.2376-0.15580.3594-0.04190.04970.21450.0166-0.06240.2768-0.0837-0.02010.15840.04050.1749-38.0667-7.479329.7533
90.9156-0.08040.16523.02260.02251.8587-0.065-0.15840.07750.039-0.0030.16070.2839-0.3660.0680.1117-0.0562-0.01390.3106-0.07880.1402-29.538423.022447.5394
100.96720.45110.7368.1522-1.12562.43090.1062-0.0960.09540.5264-0.30110.27290.2215-0.37650.1950.2055-0.10870.02560.3551-0.04060.1935-33.311816.116442.9381
112.29790.5249-0.241.47780.21013.3414-0.0526-0.09750.10230.1361-0.01340.1179-0.0458-0.27810.0660.10770.01930.00140.3064-0.10270.1627-30.498229.332750.0461
128.9885-3.33324.23844.67370.84064.4146-0.2094-0.70090.69070.4743-0.1774-0.822-0.86170.43110.38670.2234-0.04190.04510.3399-0.06330.2099-19.751834.83653.1291
137.0172-4.52310.90314.4156-0.71790.12850.8556-0.9296-0.7961-1.2025-0.21860.2861-0.60971.2664-0.6370.46390.04390.07290.53430.00130.5228-13.942-25.03318.2983
146.7667-0.88524.21583.6577-0.63166.3106-0.1960.3772-0.4738-0.15240.11640.30670.07580.10160.07960.4118-0.13790.00080.08090.00440.1902-39.1099-11.75095.5796
152.37910.9406-3.46770.6759-0.4038.13641.30520.0291-0.8443-0.543-0.70320.5871-0.4726-0.8378-0.6020.6207-0.05870.01070.57830.10170.7366-61.9692-7.17341.7811
160.61210.71160.22030.82720.25610.07930.7761-0.0228-0.3574-0.5793-0.5088-0.6510.4180.3105-0.26730.5622-0.01080.04130.61880.04090.5896-12.6212-22.32548.5203
177.8787-1.10433.28373.74212.61284.8473-0.71460.8007-0.6594-0.38250.4192-0.01240.28740.08430.29540.4254-0.0931-0.03930.12780.01080.1648-39.7923-15.22124.2929
1810.1465-3.7159-0.81041.36090.29680.06470.3765-0.3540.4482-0.1492-0.00660.19330.0948-0.1567-0.36990.3846-0.0482-0.02110.3793-0.01680.4666-61.2149-7.69896.991
1910.1569-4.6867-0.12552.16510.05110.02060.49890.18470.5031-0.1559-0.2629-0.27720.01970.268-0.2360.40220.01540.01950.3607-0.0150.3699-13.305-23.04945.5199
201.69082.1561-0.23593.0546-1.31053.3738-0.2166-0.2002-0.6923-0.34570.13130.34750.39450.05220.08530.3684-0.1202-0.07980.159-0.03620.1839-39.3492-15.00468.4159
218.3681-1.14054.60880.6809-2.18897.17390.12080.30350.61240.14270.03930.1424-0.4488-0.7594-0.16010.5135-0.0349-0.00230.40830.00990.4817-54.4398-4.72616.3432
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 33
2X-RAY DIFFRACTION2A34 - 54
3X-RAY DIFFRACTION3A55 - 88
4X-RAY DIFFRACTION4A89 - 115
5X-RAY DIFFRACTION5A116 - 153
6X-RAY DIFFRACTION6A154 - 222
7X-RAY DIFFRACTION7B1 - 37
8X-RAY DIFFRACTION8B38 - 111
9X-RAY DIFFRACTION9B112 - 158
10X-RAY DIFFRACTION10B159 - 179
11X-RAY DIFFRACTION11B180 - 212
12X-RAY DIFFRACTION12B213 - 218
13X-RAY DIFFRACTION13E5 - 14
14X-RAY DIFFRACTION14E15 - 24
15X-RAY DIFFRACTION15E25 - 31
16X-RAY DIFFRACTION16F4 - 16
17X-RAY DIFFRACTION17F17 - 24
18X-RAY DIFFRACTION18F25 - 32
19X-RAY DIFFRACTION19G3 - 14
20X-RAY DIFFRACTION20G15 - 22
21X-RAY DIFFRACTION21G23 - 29

+
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