NMR structure of the Rad18-UBZ/ubiquitin complex
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 88.1 % (1144 of 1298) | 87.7 % (597 of 681) | 88.2 % (440 of 499) | 90.7 % (107 of 118) |
Backbone | 90.5 % (599 of 662) | 89.9 % (205 of 228) | 90.5 % (296 of 327) | 91.6 % (98 of 107) |
Sidechain | 86.9 % (642 of 739) | 86.5 % (392 of 453) | 87.6 % (241 of 275) | 81.8 % (9 of 11) |
Aromatic | 4.5 % (2 of 44) | 4.5 % (1 of 22) | 4.5 % (1 of 22) | |
Methyl | 99.2 % (131 of 132) | 100.0 % (66 of 66) | 98.5 % (65 of 66) |
1. Ubiquitin
GSHMQIFVKT LTGKTITLEV EPSDTIENVK AKIQDKEGIP PDQQRLIFAG KQLEDGRTLS DYNIQKESTL HLVLRLRGG2. Ubiquitin-binding zinc finger (UBZ) domain from human Rad18
GSRQVTKVDC PVCGVNIPES HINKHLDSCL SRESolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | [U-13C; U-15N] | 0.5 mM | |
2 | Ubiquitin | natural abundance | 5 mM | |
3 | MOPS | natural abundance | 25 mM | |
4 | NaCl | natural abundance | 50 mM | |
5 | ZnCl2 | natural abundance | 0.05 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | Ubiquitin | [U-13C; U-15N] | 2 mM | |
9 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | natural abundance | 7.0 ~ 10.0 mM | |
10 | MOPS | natural abundance | 25 mM | |
11 | NaCl | natural abundance | 50 mM | |
12 | ZnCl2 | natural abundance | 0.05 mM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | [U-13C; U-15N] | 0.5 mM | |
2 | Ubiquitin | natural abundance | 5 mM | |
3 | MOPS | natural abundance | 25 mM | |
4 | NaCl | natural abundance | 50 mM | |
5 | ZnCl2 | natural abundance | 0.05 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian VNMRS - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | [U-13C; U-15N] | 0.5 mM | |
2 | Ubiquitin | natural abundance | 5 mM | |
3 | MOPS | natural abundance | 25 mM | |
4 | NaCl | natural abundance | 50 mM | |
5 | ZnCl2 | natural abundance | 0.05 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian VNMRS - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | [U-13C; U-15N] | 0.5 mM | |
2 | Ubiquitin | natural abundance | 5 mM | |
3 | MOPS | natural abundance | 25 mM | |
4 | NaCl | natural abundance | 50 mM | |
5 | ZnCl2 | natural abundance | 0.05 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian VNMRS - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | [U-13C; U-15N] | 0.5 mM | |
2 | Ubiquitin | natural abundance | 5 mM | |
3 | MOPS | natural abundance | 25 mM | |
4 | NaCl | natural abundance | 50 mM | |
5 | ZnCl2 | natural abundance | 0.05 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | [U-13C; U-15N] | 0.5 mM | |
2 | Ubiquitin | natural abundance | 5 mM | |
3 | MOPS | natural abundance | 25 mM | |
4 | NaCl | natural abundance | 50 mM | |
5 | ZnCl2 | natural abundance | 0.05 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | [U-13C; U-15N] | 0.5 mM | |
2 | Ubiquitin | natural abundance | 5 mM | |
3 | MOPS | natural abundance | 25 mM | |
4 | NaCl | natural abundance | 50 mM | |
5 | ZnCl2 | natural abundance | 0.05 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | [U-13C; U-15N] | 0.5 mM | |
2 | Ubiquitin | natural abundance | 5 mM | |
3 | MOPS | natural abundance | 25 mM | |
4 | NaCl | natural abundance | 50 mM | |
5 | ZnCl2 | natural abundance | 0.05 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | [U-13C; U-15N] | 0.5 mM | |
2 | Ubiquitin | natural abundance | 5 mM | |
3 | MOPS | natural abundance | 25 mM | |
4 | NaCl | natural abundance | 50 mM | |
5 | ZnCl2 | natural abundance | 0.05 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | Ubiquitin | [U-13C; U-15N] | 2 mM | |
9 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | natural abundance | 7.0 ~ 10.0 mM | |
10 | MOPS | natural abundance | 25 mM | |
11 | NaCl | natural abundance | 50 mM | |
12 | ZnCl2 | natural abundance | 0.05 mM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Varian VNMRS - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | Ubiquitin | [U-13C; U-15N] | 2 mM | |
9 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | natural abundance | 7.0 ~ 10.0 mM | |
10 | MOPS | natural abundance | 25 mM | |
11 | NaCl | natural abundance | 50 mM | |
12 | ZnCl2 | natural abundance | 0.05 mM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Varian VNMRS - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | Ubiquitin | [U-13C; U-15N] | 2 mM | |
9 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | natural abundance | 7.0 ~ 10.0 mM | |
10 | MOPS | natural abundance | 25 mM | |
11 | NaCl | natural abundance | 50 mM | |
12 | ZnCl2 | natural abundance | 0.05 mM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | Ubiquitin | [U-13C; U-15N] | 2 mM | |
9 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | natural abundance | 7.0 ~ 10.0 mM | |
10 | MOPS | natural abundance | 25 mM | |
11 | NaCl | natural abundance | 50 mM | |
12 | ZnCl2 | natural abundance | 0.05 mM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Varian VNMRS - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | Ubiquitin | [U-13C; U-15N] | 2 mM | |
9 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | natural abundance | 7.0 ~ 10.0 mM | |
10 | MOPS | natural abundance | 25 mM | |
11 | NaCl | natural abundance | 50 mM | |
12 | ZnCl2 | natural abundance | 0.05 mM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | Ubiquitin | [U-13C; U-15N] | 2 mM | |
9 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | natural abundance | 7.0 ~ 10.0 mM | |
10 | MOPS | natural abundance | 25 mM | |
11 | NaCl | natural abundance | 50 mM | |
12 | ZnCl2 | natural abundance | 0.05 mM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | Ubiquitin | [U-13C; U-15N] | 2 mM | |
9 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | natural abundance | 7.0 ~ 10.0 mM | |
10 | MOPS | natural abundance | 25 mM | |
11 | NaCl | natural abundance | 50 mM | |
12 | ZnCl2 | natural abundance | 0.05 mM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Varian VNMRS - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details UBZ concentrations are inexact since it has no aromatics
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | Ubiquitin | [U-13C; U-15N] | 2 mM | |
9 | Ubiquitin-binding zinc finger (UBZ) domain from human Rad18 | natural abundance | 7.0 ~ 10.0 mM | |
10 | MOPS | natural abundance | 25 mM | |
11 | NaCl | natural abundance | 50 mM | |
12 | ZnCl2 | natural abundance | 0.05 mM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25070_2mre.nef |
Input source #2: Coordindates | 2mre.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 | True (see coodinates for details) |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
2:25:HIS:ND1 | 3:1:ZN:ZN | unknown | unknown | n/a |
2:13:CYS:SG | 3:1:ZN:ZN | unknown | unknown | n/a |
2:10:CYS:SG | 3:1:ZN:ZN | unknown | unknown | n/a |
2:29:CYS:SG | 3:1:ZN:ZN | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
C | 1 | ZN | ZINC ION | None |
Sequence alignments
-----------10--------20--------30--------40--------50--------60--------70------ GSHMQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSHMQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG --------10--------20--------30--------40--------50--------60--------70---------
---200-------210-------220------- GSRQVTKVDCPVCGVNIPESHINKHLDSCLSRE ||||||||||||||||||||||||||||||||| GSRQVTKVDCPVCGVNIPESHINKHLDSCLSRE --------10--------20--------30---
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 79 | 0 | 0 | 100.0 |
B | B | 33 | 0 | 0 | 100.0 |
Content subtype: combined_25070_2mre.nef
Assigned chemical shifts
-----------10--------20--------30--------40--------50--------60--------70------ GSHMQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG
---200-------210-------220------- GSRQVTKVDCPVCGVNIPESHINKHLDSCLSRE ||||||||||||||||||||||||||||| ...QVTKVDCPVCGVNIPESHINKHLDSCLSR ---200-------210-------220------
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 491 | 448 | 91.2 |
13C chemical shifts | 360 | 324 | 90.0 |
15N chemical shifts | 88 | 77 | 87.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 162 | 151 | 93.2 |
13C chemical shifts | 158 | 144 | 91.1 |
15N chemical shifts | 76 | 71 | 93.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 329 | 297 | 90.3 |
13C chemical shifts | 202 | 180 | 89.1 |
15N chemical shifts | 12 | 6 | 50.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 50 | 48 | 96.0 |
13C chemical shifts | 50 | 48 | 96.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 18 | 0 | 0.0 |
13C chemical shifts | 18 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 190 | 154 | 81.1 |
13C chemical shifts | 139 | 114 | 82.0 |
15N chemical shifts | 36 | 29 | 80.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 66 | 56 | 84.8 |
13C chemical shifts | 66 | 54 | 81.8 |
15N chemical shifts | 31 | 27 | 87.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 124 | 98 | 79.0 |
13C chemical shifts | 73 | 60 | 82.2 |
15N chemical shifts | 5 | 2 | 40.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 17 | 17 | 100.0 |
13C chemical shifts | 17 | 17 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 4 | 0 | 0.0 |
13C chemical shifts | 4 | 0 | 0.0 |
Covalent bonds
Distance restraints
-----------10--------20--------30--------40--------50--------60--------70------ GSHMQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG
---200-------210-------220------- GSRQVTKVDCPVCGVNIPESHINKHLDSCLSRE |||||||||||||||||||||||||||| ...QVTKVDCPVCGVNIPESHINKHLDSCLS ---200-------210-------220-----
-----------10--------20--------30--------40--------50--------60--------70------ GSHMQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG ||||||| || | | || |||||||||||||| | | |||| | ||| ||||||| | || |||| | ...MQIFVKT..GK.I.L.VE..DTIENVKAKIQDKE..P..Q.RLIF..K.LED.RTLSDYN.Q.ES.LHLV.R -----------10--------20--------30--------40--------50--------60--------70--
---200-------210-------220------- GSRQVTKVDCPVCGVNIPESHINKHLDSCLSRE | | | |||||||||||||| .......V.C....V.IPESHINKHLDSCL ---200-------210-------220----
-----------10--------20--------30--------40--------50--------60--------70------ GSHMQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG ||||||| || | | || |||||||||||||| | | |||| | ||| ||||||| | || |||| | ...MQIFVKT..GK.I.L.VE..DTIENVKAKIQDKE..P..Q.RLIF..K.LED.RTLSDYN.Q.ES.LHLV.R -----------10--------20--------30--------40--------50--------60--------70--
---200-------210-------220------- GSRQVTKVDCPVCGVNIPESHINKHLDSCLSRE | | | |||||||||||||| .......V.C....V.IPESHINKHLDSCL ---200-------210-------220----
Dihedral angle restraints
-----------10--------20--------30--------40--------50--------60--------70------ GSHMQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLR -----------10--------20--------30--------40--------50--------60--------70--
---200-------210-------220------- GSRQVTKVDCPVCGVNIPESHINKHLDSCLSRE ||||||||||||||||||||||||||| ....VTKVDCPVCGVNIPESHINKHLDSCLS ---200-------210-------220-----