BMRB Entry 25660

Assembly:

Entities:

Entity 1, entity 104 residues - 12504.514 Da.

Entity 2, PROTOPORPHYRIN IX CONTAINING FE - C34 H32 Fe N4 O4 - 616.487 Da.

Samples:

sample_1: entity, [U-99% 13C; U-99% 15N], 0.7 mM; P-CARBOXI-METHYL-L-PHENYLALANINE 0.7 mM; PROTOPORPHYRIN IX CONTAINING FE 0.7 mM; phosphate buffer 10 mM; H2O 90%; D2O 10%

sample_2: entity, [U-99% 15N], 0.7 mM; P-CARBOXI-METHYL-L-PHENYLALANINE 0.7 mM; PROTOPORPHYRIN IX CONTAINING FE 0.7 mM; phosphate buffer 10 mM; H2O 90%; D2O 10%

sample_3: entity 0.6 mM; P-CARBOXI-METHYL-L-PHENYLALANINE 0.6 mM; PROTOPORPHYRIN IX CONTAINING FE 0.6 mM; phosphate buffer 10 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.05 M; pH: 6.3; pressure: 1 atm; temperature: 298 K

Experiments:

Software:

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

AMBER, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

TOPSPIN, Bruker Biospin - collection, processing

TALOS, Cornilescu, Delaglio and Bax - geometry optimization

CARA, Keller and Wuthrich - chemical shift assignment, chemical shift calculation, data analysis, peak picking

XEASY, Bartels et al. - chemical shift assignment, chemical shift calculation, data analysis, peak picking, processing

NMR spectrometers:

• Bruker Avance 950 MHz
• Bruker Avance 700 MHz
• Bruker Avance 500 MHz
• Bruker Avance 500 MHz