Solution structure of the F231L mutant ERCC1-XPF dimerization region
RIRRRYNMAD LLMEKLEQDL VSRVTECLTT VKSVNKTDSQ TLLTTFGSLE QLIAASREDL ALCPGLGPQK ARRLFDVLHE PFLKVPGGLE HHHHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 88.2 % (1853 of 2102) | 88.5 % (971 of 1097) | 86.7 % (709 of 818) | 92.5 % (173 of 187) |
Backbone | 93.1 % (991 of 1064) | 93.6 % (339 of 362) | 92.5 % (490 of 530) | 94.2 % (162 of 172) |
Sidechain | 84.9 % (1025 of 1208) | 86.0 % (632 of 735) | 83.4 % (382 of 458) | 73.3 % (11 of 15) |
Aromatic | 58.1 % (72 of 124) | 66.1 % (41 of 62) | 50.0 % (31 of 62) | |
Methyl | 95.6 % (197 of 206) | 96.1 % (99 of 103) | 95.1 % (98 of 103) |
1. entity 1
RIRRRYNMAD LLMEKLEQDL VSRVTECLTT VKSVNKTDSQ TLLTTFGSLE QLIAASREDL ALCPGLGPQK ARRLFDVLHE PFLKVPGGLE HHHHHH2. entity 2
MDSETLPESE KYNPGPQDFL LKMPGVNAKN CRSLMHHVKN IAELAALSQD ELTSILGNAA NAKQLYDFIH TSFAEVVSKG KGKKSolvent system 92% H2O/8% D2O, Pressure 1 atm, Temperature 290 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.4 mM | |
2 | entity_2 | [U-100% 13C; U-100% 15N] | 0.4 mM | |
3 | D2O | natural abundance | 8 % | |
4 | H2O | natural abundance | 92 % | |
5 | sodium phosphate | natural abundance | 50 mM | |
6 | sodium chloride | natural abundance | 100 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 600 MHz + cryoprobe
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1 atm, Temperature 290 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.4 mM | |
2 | entity_2 | [U-100% 13C; U-100% 15N] | 0.4 mM | |
3 | D2O | natural abundance | 8 % | |
4 | H2O | natural abundance | 92 % | |
5 | sodium phosphate | natural abundance | 50 mM | |
6 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 600 MHz + cryoprobe
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1 atm, Temperature 290 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.4 mM | |
2 | entity_2 | [U-100% 13C; U-100% 15N] | 0.4 mM | |
3 | D2O | natural abundance | 8 % | |
4 | H2O | natural abundance | 92 % | |
5 | sodium phosphate | natural abundance | 50 mM | |
6 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 900 MHz + cryoprobe
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1 atm, Temperature 290 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.4 mM | |
2 | entity_2 | [U-100% 13C; U-100% 15N] | 0.4 mM | |
3 | D2O | natural abundance | 8 % | |
4 | H2O | natural abundance | 92 % | |
5 | sodium phosphate | natural abundance | 50 mM | |
6 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1 atm, Temperature 290 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.4 mM | |
2 | entity_2 | [U-100% 13C; U-100% 15N] | 0.4 mM | |
3 | D2O | natural abundance | 8 % | |
4 | H2O | natural abundance | 92 % | |
5 | sodium phosphate | natural abundance | 50 mM | |
6 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 750 MHz
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1 atm, Temperature 290 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-100% 13C; U-100% 15N] | 0.4 mM | |
2 | entity_2 | [U-100% 13C; U-100% 15N] | 0.4 mM | |
3 | D2O | natural abundance | 8 % | |
4 | H2O | natural abundance | 92 % | |
5 | sodium phosphate | natural abundance | 50 mM | |
6 | sodium chloride | natural abundance | 100 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25232_2mut.nef |
Input source #2: Coordindates | 2mut.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 | Warning |
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
------220-------230-------240-------250-------260-------270-------280-------290-------300------- RIRRRYNMADLLMEKLEQDLVSRVTECLTTVKSVNKTDSQTLLTTFGSLEQLIAASREDLALCPGLGPQKARRLFDVLHEPFLKVPGGLEHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| RIRRRYNMADLLMEKLEQDLVSRVTECLTTVKSVNKTDSQTLLTTFGSLEQLIAASREDLALCPGLGPQKARRLFDVLHEPFLKVPGGLEHHHHHH --------10--------20--------30--------40--------50--------60--------70--------80--------90------
------830-------840-------850-------860-------870-------880-------890-------900----- MDSETLPESEKYNPGPQDFLLKMPGVNAKNCRSLMHHVKNIAELAALSQDELTSILGNAANAKQLYDFIHTSFAEVVSKGKGKK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MDSETLPESEKYNPGPQDFLLKMPGVNAKNCRSLMHHVKNIAELAALSQDELTSILGNAANAKQLYDFIHTSFAEVVSKGKGKK --------10--------20--------30--------40--------50--------60--------70--------80----
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 96 | 0 | 0 | 100.0 |
B | B | 84 | 0 | 0 | 100.0 |
Content subtype: combined_25232_2mut.nef
Assigned chemical shifts
------220-------230-------240-------250-------260-------270-------280-------290-------300------- RIRRRYNMADLLMEKLEQDLVSRVTECLTTVKSVNKTDSQTLLTTFGSLEQLIAASREDLALCPGLGPQKARRLFDVLHEPFLKVPGGLEHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| RIRRRYNMADLLMEKLEQDLVSRVTECLTTVKSVNKTDSQTLLTTFGSLEQLIAASREDLALCPGLGPQKARRLFDVLHEPFLKVPGGLEH ------220-------230-------240-------250-------260-------270-------280-------290-------300--
------830-------840-------850-------860-------870-------880-------890-------900----- MDSETLPESEKYNPGPQDFLLKMPGVNAKNCRSLMHHVKNIAELAALSQDELTSILGNAANAKQLYDFIHTSFAEVVSKGKGKK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .DSETLPESEKYNPGPQDFLLKMPGVNAKNCRSLMHHVKNIAELAALSQDELTSILGNAANAKQLYDFIHTSFAEVVSKGKGKK
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 589 | 501 | 85.1 |
13C chemical shifts | 443 | 355 | 80.1 |
15N chemical shifts | 106 | 87 | 82.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 193 | 180 | 93.3 |
13C chemical shifts | 192 | 164 | 85.4 |
15N chemical shifts | 92 | 84 | 91.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 396 | 321 | 81.1 |
13C chemical shifts | 251 | 191 | 76.1 |
15N chemical shifts | 14 | 3 | 21.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 62 | 56 | 90.3 |
13C chemical shifts | 62 | 56 | 90.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 33 | 16 | 48.5 |
13C chemical shifts | 33 | 9 | 27.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 508 | 470 | 92.5 |
13C chemical shifts | 375 | 340 | 90.7 |
15N chemical shifts | 90 | 85 | 94.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 169 | 165 | 97.6 |
13C chemical shifts | 168 | 158 | 94.0 |
15N chemical shifts | 80 | 77 | 96.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 339 | 305 | 90.0 |
13C chemical shifts | 207 | 182 | 87.9 |
15N chemical shifts | 10 | 8 | 80.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 46 | 45 | 97.8 |
13C chemical shifts | 46 | 44 | 95.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 29 | 25 | 86.2 |
13C chemical shifts | 29 | 22 | 75.9 |
Distance restraints
------220-------230-------240-------250-------260-------270-------280-------290-------300------- RIRRRYNMADLLMEKLEQDLVSRVTECLTTVKSVNKTDSQTLLTTFGSLEQLIAASREDLALCPGLGPQKARRLFDVLHEPFLKVPGGLEHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| RIRRRYNMADLLMEKLEQDLVSRVTECLTTVKSVNKTDSQTLLTTFGSLEQLIAASREDLALCPGLGPQKARRLFDVLHEPFLKVPGGLEH ------220-------230-------240-------250-------260-------270-------280-------290-------300--
------830-------840-------850-------860-------870-------880-------890-------900----- MDSETLPESEKYNPGPQDFLLKMPGVNAKNCRSLMHHVKNIAELAALSQDELTSILGNAANAKQLYDFIHTSFAEVVSKGKGKK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .DSETLPESEKYNPGPQDFLLKMPGVNAKNCRSLMHHVKNIAELAALSQDELTSILGNAANAKQLYDFIHTSFAEVVSKGKGKK
------220-------230-------240-------250-------260-------270-------280-------290-------300------- RIRRRYNMADLLMEKLEQDLVSRVTECLTTVKSVNKTDSQTLLTTFGSLEQLIAASREDLALCPGLGPQKARRLFDVLHEPFLKVPGGLEHHHHHH ||||||||||||||||||||||| ||||||||||| || || || || |||||||||||| .......MADLLMEKLEQDLVSRVTECLTT.....KTDSQTLLTTF..LE..IA..RE..AL.....PQKARRLFDVLH ------220-------230-------240-------250-------260-------270-------280-------290
------830-------840-------850-------860-------870-------880-------890-------900----- MDSETLPESEKYNPGPQDFLLKMPGVNAKNCRSLMHHVKNIAELAALSQDELTSILGNAANAKQLYDFIHTSFAEVVSKGKGKK ||||||||| |||||||||| || || |||||||| |||||||||||| .............PGPQDFLLK.....AKNCRSLMHH...IA..AA..QDELTSIL..AANAKQLYDFIH ------830-------840-------850-------860-------870-------880-------890-
Dihedral angle restraints
------220-------230-------240-------250-------260-------270-------280-------290-------300------- RIRRRYNMADLLMEKLEQDLVSRVTECLTTVKSVNKTDSQTLLTTFGSLEQLIAASREDLALCPGLGPQKARRLFDVLHEPFLKVPGGLEHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ......NMADLLMEKLEQDLVSRVTECLTTVKSVNKTDSQTLLTTFGSLEQLIAASREDLALCPGLGPQKARRLFDVLHEPFLKVP ------220-------230-------240-------250-------260-------270-------280-------290-------
------830-------840-------850-------860-------870-------880-------890-------900----- MDSETLPESEKYNPGPQDFLLKMPGVNAKNCRSLMHHVKNIAELAALSQDELTSILGNAANAKQLYDFIHTSFAEVVSKGKGKK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ......PESEKYNPGPQDFLLKMPGVNAKNCRSLMHHVKNIAELAALSQDELTSILGNAANAKQLYDFIHTSFAEVV ------830-------840-------850-------860-------870-------880-------890--------