Solution structure of SUMO Dimer in Complex with SIM2-3 from RNF4
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 61.7 % (1414 of 2291) | 65.0 % (782 of 1204) | 58.5 % (511 of 873) | 56.5 % (121 of 214) |
Backbone | 51.9 % (605 of 1166) | 53.8 % (215 of 400) | 50.6 % (292 of 577) | 51.9 % (98 of 189) |
Sidechain | 69.2 % (905 of 1308) | 70.5 % (567 of 804) | 65.8 % (315 of 479) | 92.0 % (23 of 25) |
Aromatic | 61.2 % (71 of 116) | 58.6 % (34 of 58) | 63.8 % (37 of 58) | |
Methyl | 72.2 % (140 of 194) | 72.2 % (70 of 97) | 72.2 % (70 of 97) |
1. entity 1
GTENDHINLK VAGQDGSVVQ FKIKRHTPLS KLMKAYCERQ GLSMRQIRFR FDGQPINETD TPAQLEMEDE DTIDVFQQQT GG2. entity 2
GSEEKPKEGV KTENDHINLK VAGQDGSVVQ FKIKRHTPLS KLMKAYCERQ GLSMRQIRFR FDGQPINETD TPAQLEMEDE DTIDVFQQQT3. entity 3
TVGDEIVDLT CESLEPVVVD LTHNDSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 13C; U-99% 15N] | 0.3 mM | |
2 | entity_2 | natural abundance | 0.3 mM | |
3 | entity_3 | natural abundance | 1.0 mM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity_1 | natural abundance | 0.3 mM | |
5 | entity_2 | [U-99% 13C; U-99% 15N] | 0.3 mM | |
6 | entity_3 | natural abundance | 1.0 mM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 0.3 mM | |
8 | entity_2 | natural abundance | 0.3 mM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details the two SUMO chains are linked through an isopeptide bond
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | entity_1 | natural abundance | 0.3 mM | |
10 | entity_2 | [U-99% 13C; U-99% 15N] | 0.3 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 13C; U-99% 15N] | 0.3 mM | |
2 | entity_2 | natural abundance | 0.3 mM | |
3 | entity_3 | natural abundance | 1.0 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity_1 | natural abundance | 0.3 mM | |
5 | entity_2 | [U-99% 13C; U-99% 15N] | 0.3 mM | |
6 | entity_3 | natural abundance | 1.0 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 0.3 mM | |
8 | entity_2 | natural abundance | 0.3 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details the two SUMO chains are linked through an isopeptide bond
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | entity_1 | natural abundance | 0.3 mM | |
10 | entity_2 | [U-99% 13C; U-99% 15N] | 0.3 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 0.3 mM | |
8 | entity_2 | natural abundance | 0.3 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 0.3 mM | |
8 | entity_2 | natural abundance | 0.3 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 0.3 mM | |
8 | entity_2 | natural abundance | 0.3 mM |
Bruker DRX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 0.3 mM | |
8 | entity_2 | natural abundance | 0.3 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_19961_2mp2.nef |
Input source #2: Coordindates | 2mp2.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | None |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Error |
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80-- GTENDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQTGG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GTENDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQTGG
--------10--------20--------30--------40--------50--------60--------70--------80--------90 GSEEKPKEGVKTENDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQT |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSEEKPKEGVKTENDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQT
-------10--------20------ TVGDEIVDLTCESLEPVVVDLTHND ||||||||||||||||||||||||| TVGDEIVDLTCESLEPVVVDLTHND --------10--------20-----
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 82 | 0 | 0 | 100.0 |
B | B | 90 | 0 | 0 | 100.0 |
C | C | 25 | 0 | 0 | 100.0 |
Content subtype: combined_19961_2mp2.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80-- GTENDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQTGG | ||||||||| |||||||||||||| ||| |||||| ||||||| || || | ||| ||| ||||| |||||||| ...N.HINLKVAGQ.GSVVQFKIKRHTPL.KLM..YCERQG...RQIRFRF.GQ.IN.T.TPA.LEM.DEDTI.VFQQQTGG
--------10--------20--------30--------40--------50--------60--------70--------80--------90 GSEEKPKEGVKTENDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQT |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSEEKPKEGVKTENDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQT
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
26 | HIS | HD1 | 7.053 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 507 | 216 | 42.6 |
15N chemical shifts | 96 | 17 | 17.7 |
13C chemical shifts | 363 | 92 | 25.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 168 | 21 | 12.5 |
15N chemical shifts | 79 | 4 | 5.1 |
13C chemical shifts | 164 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 339 | 195 | 57.5 |
15N chemical shifts | 17 | 13 | 76.5 |
13C chemical shifts | 199 | 92 | 46.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 40 | 35 | 87.5 |
13C chemical shifts | 40 | 34 | 85.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 28 | 14 | 50.0 |
13C chemical shifts | 28 | 17 | 60.7 |
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
16 | HIS | HD1 | 6.61 |
36 | HIS | HD1 | 7.045 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 568 | 546 | 96.1 |
15N chemical shifts | 103 | 96 | 93.2 |
13C chemical shifts | 404 | 392 | 97.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 182 | 178 | 97.8 |
15N chemical shifts | 86 | 84 | 97.7 |
13C chemical shifts | 180 | 179 | 99.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 386 | 368 | 95.3 |
15N chemical shifts | 17 | 12 | 70.6 |
13C chemical shifts | 224 | 213 | 95.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 42 | 42 | 100.0 |
13C chemical shifts | 42 | 42 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 28 | 17 | 60.7 |
13C chemical shifts | 28 | 17 | 60.7 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80-- GTENDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQTGG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..ENDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQTGG
--------10--------20--------30--------40--------50--------60--------70--------80--------90 GSEEKPKEGVKTENDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQT ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...EKPKEGVKTENDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQT
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80-- GTENDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQTGG |||||||| |||||||| ||||||||||||| |||||||| ||||| |||||||| .....HINLKVAG...SVVQFKIK...PLSKLMKAYCERQ.....QIRFRFDG.......TPAQL.....DTIDVFQQ --------10--------20--------30--------40--------50--------60--------70--------
--------10--------20--------30--------40--------50--------60--------70--------80--------90 GSEEKPKEGVKTENDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQT |||||||| |||||||| ||||||||||||| |||||||| ||||| ||||||||| ...............HINLKVAG...SVVQFKIK...PLSKLMKAYCERQ.....QIRFRFDG.......TPAQL.....DTIDVFQQQ --------10--------20--------30--------40--------50--------60--------70--------80---------
RDC restraints
--------10--------20--------30--------40--------50--------60--------70--------80-- GTENDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQTGG | ||||||||| ||||||| ||| | ||||||||||||||| |||||||||| || ||| |||||||||||||||| | ..E.DHINLKVAG.DGSVVQF.IKR.T.LSKLMKAYCERQGLS.RQIRFRFDGQ.IN.TDT.AQLEMEDEDTIDVFQQ...G
--------10--------20--------30--------40--------50--------60--------70--------80--------90 GSEEKPKEGVKTENDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQT ||| |||||||| | |||||| ||||| | | | |||||||||| |||| |||||||||| |||||| |||||||||||||||| | ..EEK.KEGVKTEN.H.NLKVAG.DGSVV...I.R.T.LSKLMKAYCE.QGLS.RQIRFRFDGQ.INETDT.AQLEMEDEDTIDVFQQ.T