BMRB Entry 53491

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53491

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Title:
Resonance assignment of rituximab-Fab
Deposition date:
2025-12-23
Original release date:
2026-03-31
Authors:
Gagne, Donald; Aubin, Yves
Citation:

Citation: Gagne, Donald; Aubin, Yves. "Complete and Rapid NMR Characterization of Therapeutic Monoclonal Antibodies via Differential Labelling of Fab fragments in Escherichia coli"  Anal. Chem. ., .-..

Assembly members:

Assembly members:
entity_1, polymer, 229 residues, Formula weight is not available
entity_2, polymer, 214 residues, Formula weight is not available

Natural source:

Natural source:   Common Name: E. coli   Taxonomy ID: 562   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET11a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MQVQLQQPGAELVKPGASVK MSCKASGYTFTSYNMHWVKQ TPGRGLEWIGAIYPGNGDTS YNQKFKGKATLTADKSSSTA YMQLSSLTSEDSAVYYCARS TYYGGDWYFNVWGAGTTVTV SAASTKGPSVFPLAPSSKST SGGTAALGCLVKDYFPEPVT VSWNSGALTSGVHTFPAVLQ SSGLYSLSSVVTVPSSSLGT QTYICNVNHKPSNTKVDKKA EPKSCDKTH
entity_2: MQIVLSQSPAILSASPGEKV TMTCRASSSVSYIHWFQQKP GSSPKPWIYATSNLASGVPV RFSGSGSGTSYSLTISRVEA EDAATYYCQQWTSNPPTFGG GTKLEIKRTVAAPSVFIFPP SDEQLKSGTASVVCLLNNFY PREAKVQWKVDNALQSGNSQ ESVTEQDSKDSTYSLSSTLT LSKADYEKHKVYACEVTHQG LSSPVTKSFNRGEC

Data sets:
Data typeCount
13C chemical shifts1364
15N chemical shifts393
1H chemical shifts795

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1hcFab1
2lc2

Entities:

Entity 1, hcFab 229 residues - Formula weight is not available

1   METGLNVALGLNLEUGLNGLNPROGLYALA
2   GLULEUVALLYSPROGLYALASERVALLYS
3   METSERCYSLYSALASERGLYTYRTHRPHE
4   THRSERTYRASNMETHISTRPVALLYSGLN
5   THRPROGLYARGGLYLEUGLUTRPILEGLY
6   ALAILETYRPROGLYASNGLYASPTHRSER
7   TYRASNGLNLYSPHELYSGLYLYSALATHR
8   LEUTHRALAASPLYSSERSERSERTHRALA
9   TYRMETGLNLEUSERSERLEUTHRSERGLU
10   ASPSERALAVALTYRTYRCYSALAARGSER
11   THRTYRTYRGLYGLYASPTRPTYRPHEASN
12   VALTRPGLYALAGLYTHRTHRVALTHRVAL
13   SERALAALASERTHRLYSGLYPROSERVAL
14   PHEPROLEUALAPROSERSERLYSSERTHR
15   SERGLYGLYTHRALAALALEUGLYCYSLEU
16   VALLYSASPTYRPHEPROGLUPROVALTHR
17   VALSERTRPASNSERGLYALALEUTHRSER
18   GLYVALHISTHRPHEPROALAVALLEUGLN
19   SERSERGLYLEUTYRSERLEUSERSERVAL
20   VALTHRVALPROSERSERSERLEUGLYTHR
21   GLNTHRTYRILECYSASNVALASNHISLYS
22   PROSERASNTHRLYSVALASPLYSLYSALA
23   GLUPROLYSSERCYSASPLYSTHRHIS

Entity 2, lc 214 residues - Formula weight is not available

1   METGLNILEVALLEUSERGLNSERPROALA
2   ILELEUSERALASERPROGLYGLULYSVAL
3   THRMETTHRCYSARGALASERSERSERVAL
4   SERTYRILEHISTRPPHEGLNGLNLYSPRO
5   GLYSERSERPROLYSPROTRPILETYRALA
6   THRSERASNLEUALASERGLYVALPROVAL
7   ARGPHESERGLYSERGLYSERGLYTHRSER
8   TYRSERLEUTHRILESERARGVALGLUALA
9   GLUASPALAALATHRTYRTYRCYSGLNGLN
10   TRPTHRSERASNPROPROTHRPHEGLYGLY
11   GLYTHRLYSLEUGLUILELYSARGTHRVAL
12   ALAALAPROSERVALPHEILEPHEPROPRO
13   SERASPGLUGLNLEULYSSERGLYTHRALA
14   SERVALVALCYSLEULEUASNASNPHETYR
15   PROARGGLUALALYSVALGLNTRPLYSVAL
16   ASPASNALALEUGLNSERGLYASNSERGLN
17   GLUSERVALTHRGLUGLNASPSERLYSASP
18   SERTHRTYRSERLEUSERSERTHRLEUTHR
19   LEUSERLYSALAASPTYRGLULYSHISLYS
20   VALTYRALACYSGLUVALTHRHISGLNGLY
21   LEUSERSERPROVALTHRLYSSERPHEASN
22   ARGGLYGLUCYS

Samples:

sample_1: hcFab_rituximab, [U-13C; U-15N; U-2H; 99% 1HD-Ile,Leu; 99% 1HG-Val], 830 uM; DSS 5 mM; sodium acetate, [U-2H], 20 mM; lc-rituximab 830 uM

sample_2: lc-rituximab, [U-13C; U-15N; U-2H; 99% 1HD-Ile,Leu; 99% 1HG-Val], 540 uM; DSS 5 mM; sodium acetate, [U-2H], 20 mM; hcFab_rituximab 540 uM

sample_conditions_1: pH: 5.0; temperature: 313 K

Experiments:

NameSampleSample stateSample conditions
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CO)CACBsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-15N TROSYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D CCH-TOCSYsample_1isotropicsample_conditions_1
3D CCH-TOCSYsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D HN(CA)COsample_2isotropicsample_conditions_1
3D HNCAsample_2isotropicsample_conditions_1
3D HN(CO)CAsample_2isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D HN(CO)CACBsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
2D 1H-15N TROSYsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
3D CCH-TOCSYsample_2isotropicsample_conditions_1
3D CCH-TOCSYsample_2isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1

Software:

TOPSPIN - collection

NMRPipe - processing

NMRViewJ - data analysis

NMR spectrometers:

  • Bruker AVANCE NEO 600 MHz
  • Bruker AVANCE III 700 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks