# Check that the experiment can be carried out using available solutions
# and plates.
itc_experiment_set.validate(print_volumes=True, omit_zeroes=True)
# Get effective Rm
actual_Rm = list()
for experiment in itc_experiment_set.experiments:
try:
guest_mol = ((experiment.cell_concentration * 202.8 * Quantity('microliter')).to('millimole'))
host_mol = ((experiment.syringe_concentration * 30 * Quantity('microliter')).to('millimole'))
Rm = host_mol/guest_mol
actual_Rm.append(Rm)
except (AttributeError, TypeError):
continue
with open("host-guest-itc-Rm.txt", 'w') as ratio_file:
ratio_file.write("#, Optimal, Actual\n")
for idx,(opt,act) in enumerate(zip(optimal_rm, actual_Rm), start=1):
ratio_file.write("%d, %.5f, %.5f\n" % (idx, opt, act))
# Write Tecan EVO pipetting operations.
worklist_filename = 'host-guest-itc.gwl'
itc_experiment_set.writeTecanWorklist(worklist_filename)
# Write Auto iTC-200 experiment spreadsheet.
excel_filename = 'host-guest-itc.xlsx'
itc_experiment_set.writeAutoITCExcel(excel_filename)
for replicate in range(nfinal):
name = 'final water into water test %d' % (replicate + 1)
itc_experiment_set.addExperiment(
ITCExperiment(name=name,
syringe_source=water_trough,
cell_source=water_trough,
protocol=control_protocol,
cell_volume=cell_volume))
# Check that the experiment can be carried out using available solutions and plates.
# Also generate Tecan EVO worklists
import sys
itc_experiment_set.validate(print_volumes=True,
omit_zeroes=True,
human_readable_log=sys.stdout)
# For convenience, concentrations
for ligand_solution in ligand_solutions:
print("%12s %.4f mM" % (ligand_solution.name,
ligand_solution.concentration / ureg.millimolar))
print("%12s %.4f mM" %
('hCAII', caii_solution.concentration / ureg.millimolar))
# Write Tecan EVO pipetting operations for both liquid and air LiHas.
worklist_prefix = 'hCAII'
itc_experiment_set.writeTecanWorklist(worklist_prefix)
# Write Auto iTC-200 experiment spreadsheet.
excel_filename = 'hCAII.xlsx'
itc_experiment_set.writeAutoITCExcel(excel_filename)
# Add drug to protein experiment(s) to set
for drug_protein_experiment in drug_protein_experiments:
itc_experiment_set.addExperiment(drug_protein_experiment)
pprint.pprint(drug_protein_experiment.__dict__)
# Add cleaning experiment.
name = 'final cleaning water titration'
itc_experiment_set.addExperiment( ITCExperiment(name=name, syringe_source=water_trough, cell_source=water_trough, protocol=control_protocol))
# Check that the experiment can be carried out using available solutions
# and plates.
itc_experiment_set.validate(print_volumes=True, omit_zeroes=True)
# For convenience, concentrations
for drug_solution in drug_solutions:
print("%s %.4f mM" % (drug_solution.name, drug_solution.concentration / ureg.millimolar ))
print("HSA", hsa_solution.concentration.to(ureg.millimolar))
# Write Tecan EVO pipetting operations.
worklist_filename = 'hsa.gwl'
itc_experiment_set.writeTecanWorklist(worklist_filename)
# Write Auto iTC-200 experiment spreadsheet.
excel_filename = 'hsa.xlsx'
itc_experiment_set.writeAutoITCExcel(excel_filename)