BMRB Entry 15778

Assembly:

Entities:

Entity 1, CHIPS protein 91 residues - 10476.059 Da.

CHIPS sequence N31 to Y121 represent the truncated variant of CHIPS(1-121), minus the signal peptide part, derived from Staphylococcus Aureus. The truncated CHIPS variant shows full inhibition against C5a-activation of the human C5aR receptor.

Entity 2, C5aR(P7-28S) peptide 24 residues - 2710.827 Da.

Synthetic peptide containing the amino acid sequence part (7-28) of the extracellular N-terminus of the human C5aR (CD88) receptor, including the two O-sulfated tyrosines at positions 11 and 14, natively present in the C5aR receptor.

Samples:

sample_1: entity_1, [U-99% 15N], 0.5 mM; entity_2 0.5 mM; sodium phosphate 20 mM; sodium azide 0.1%; H2O 90%; D2O 10%

sample_2: entity_1, [U-99% 13C; U-99% 15N], 1.0 mM; entity_2 1.0 mM; sodium phosphate 20 mM; sodium azide 0.1%; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 20 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 20 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Software:

xwinnmr v3.5, Bruker Biospin - collection, processing

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis

ARIA v1.2, Linge, O, . - refinement, structure solution

CNSSOLVE v1.1, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

SPARKY v3.112, Goddard - chemical shift assignment, peak picking

CARA v1.3.2, Keller and Wuthrich - chemical shift assignment, peak picking

VNMR, Varian - collection

Molmol, Koradi, Billeter and Wuthrich - data analysis

ProcheckNMR, Laskowski and MacArthur - data analysis

TALOS, Cornilescu, Delaglio and Bax - geometry optimization, structure solution

YASARA vYasara Structure 8.3.3/WHATIF, Krieger and Vriend - refinement, structure solution

ShiftCalc v2004, Williamson and Refaee - chemical shift calculation

PACES, (PACES) Coggins and Zhou - chemical shift assignment

NMR spectrometers:

• Varian INOVA 600 MHz
• Varian INOVA 500 MHz
• Bruker Avance 900 MHz