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data/CAII-CBS/CAII-10uM/README

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Titraion of carboxybenzenesulfonamide (CBS) into carbonic anhydrase II (CAII)
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06 May 2011
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These experiments follow the control experiment performed in Myszka et al. ABRF MIRG'02.
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PREPARATION PROTOCOL
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* CAII
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Carbonic anhydrase II was obtained from Sigma-Aldrich (product C2522-25mg, lot #XXXXXXXXXXXX) in the form of lyophilized crystals.
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4 mL of PBS (pH 7.4) buffer were dispensed from a 5 ml serological pipette into the container, gently pipetting to dissolve the protein.
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1 mL was transferred into a 2.5 ml dialysis tube, to which an additional 1 mL of PBS buffer was added.
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This tube was dialyzed overnight in a covered beaker filled with ~1 L PBS dialysis buffer.
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Volume levels in the dialysis tube were visually inspected after dialysis and found to be similar.
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To roughly assess the protein concentration post-dialysis, a 1:8 dilution was prepared by adding 20 uL of protein solution to 140 ul of PBS dialysis buffer and loading 100 uL into a cuvette with 10 mm path length and assayed in a UV-vis at 280 nm.
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The absorbance was read to be 5.209 +- 0.1 A on the NanoDrop ND-1000.
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Using an extinction coefficient of 50070 M^{-1} cm^{-1} provided by Sigma-Aldrich, this yielded a concentration of ~ 100 uM.
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The 2 mL dialyzed protein solution was extracted from the tube and diluted with 8 mL dialysis PBS buffer to yield 10 mL of ~ 10 uM stock.
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The concentration of this ~ 10 uM stock was assayed measuring the absorbance at 280 nm on the NanoDrop ND-1000, which was measured to be 0.457 +- 0.009 A, yielding a concentration of ~9.1 uM.
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The dialysis buffer was recovered and filtered and stored at 4 C for use in preparing the CBS solution and in blank titrations.
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pH re-measurement at ambient temperature verified the pH remained at 7.4.
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* CBS
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Carboxybenzenesulfonamide (CBS) was obtained from Sigma-Aldrich (4-sulfonylbenzoic acid at 97% purity, product 000944798, lot #MKBF3323V).
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To prepare a ~ 2 mM stock solution, 24.8 +- 0.1 mg were massed out onto a tared plastic weighing boat on an analytical balance.
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The contents of the boat were added to a 50 ml Falcon tube, to which 34 +- 0.5 ml dialysis PBS buffer was added using a 50 ml serological pipette.
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And additional 249 +- 2 ul PBS buffer was added using a 1000 ul micropipette, rinsing the boat to ensure all CBS was transferred into the Falcon tube.
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The boat was again rinsed with 1000 ul of the contents of the Falcon tube using the same micropipette.
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The Falcon tube was vortexed vigorously for ~ 10 min to ensure all visible solid was dissolved.
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For this ~ 2 mM stock, a total of 24.8 +- 0.1 mg was dissolved in 34.2 +- 0.5 mL PBS, for a total concentration of 0.403 +- 0.007 g/L (~1.7% accuracy).
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Using a MW for CBS of 201.2 g/mol, this gave a solution of 2.00 +- 0.03 mM.
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The concentration of the ~ 2 mM stock was assayed using a NanoDrop ND-1000 spectrophotometer to determine the absorbance at 272 nm.
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A ~ 5 ul sample was loaded, and the absorbance was determined to be 0.260 +- 0.005 A using the path length of 1 mm.
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Using an extinction coefficient of 1307 +- 126 M^{-1} cm^{-1} from Myzska et al., the concentration is determined to be 2.0 +- 0.2 mM.
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To prepare ~446 uM CBS for loading in the syringe, 0.892 +- 2 ul of 2 mM CBS stock solution was dispensed into a 10 ml Falcon tube using a 200 ul pipetteman, to which 3.109 +- 5 uL ml dialysis PBS buffer was added using a 5000 ul pipetteman.
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The resulting solution should have a concentration of 446 +- 1 uM by propagation of error.
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Concentration of the ~ 446 uM for loading in the syringe was assayed using a NanoDrop ND-1000 spectrophotometer to determine the absorbance at 272 nm.
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A ~ 5 ul sample was loaded, and the absorbance determined to be 0.062 +- 0.001 A using the path length of 1 mm.
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Using an extinction coefficient of 1307 +- 126 M^{-1} cm^{-1} from Myzska et al., the concentration is determined to be 474 +- 46 uM.
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The concentration was also checked using a more accurate UV-vis spectrophotometer (model???) using a cuvette with a 10 mm path length.
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The absorption at 272 nm was measured to be 0.59667 +- ?????? A, giving a concentration of 457 +- ??? uM.
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[JDC: Check this.]
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ITC PROTOCOL
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Syringe: [CBS] 443 uM
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Sample cell: [CAII] 9.13 uM
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10 injections of 10 uL were used, with a 10 uL "syringe down" command issued prior to loading syringe into VP-ITC.
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A 300 s pre-injection data recording period was used
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Each injection was 20 s in duration, with 240 s between injections.
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The experiment was performed at 25 C, with samples equilibrated to ~ 24 C prior to loading.
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The room in which the instrument is located was thermostatted to 21 C.
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CBS concentration determined from absorbance at 272 with NanoDrop ND-1000 spectrophotometer, using extinction coefficient 1307 +- 126 M^{-1} cm^{-1} from Myszka paper.
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CAII concentration determined from absorbance at 280 nm with NanoDrop ND-1000 spectrophotometer, using extinction coefficient 50070 M^{-1} cm^{-1}.
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Both CBS and CAII were dissolved in PBS pH 7.4 buffer from overnight dialysis of CAII sample.
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MANIFEST
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original-data/ - original .itc files produced by the MicroCal VP-ITC
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origin-power-measurements/ - text file of Origin extracted power measurements (filter time 2 s)
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origin-baseline-fits/ - PDFs of Origin automated baseline fits
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origin-integrated-heats/ - text files of Origin automatic integration of heats
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origin-fit/ - PDF of Origin automated fit of titration of ligand into protein (without blank subtraction)
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EXPERIMENTS
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050611a - titration of CBS into CAII
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050611b - titration of buffer into CAII
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050611c - titration of buffer into buffer
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050611d - titration of CBS into buffer
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DH INJV Xt Mt XMt NDH
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-42.9118 10 0 0.00995 0.3153 -9621.48076
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-39.04008 10 0.00312 0.00988 0.63281 -8753.3811
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-27.12233 10 0.00621 0.00981 0.95252 -6081.24072
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-14.76087 10 0.00928 0.00974 1.27443 -3309.61227
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-6.6588 10 0.01233 0.00967 1.59854 -1493.00423
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-4.93752 10 0.01536 0.00961 1.92486 -1107.06722
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-2.49879 10 0.01836 0.00954 2.25338 -560.26576
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-2.11271 10 0.02135 0.00947 2.5841 -473.70194
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-0.74334 10 0.02431 0.00941 2.91702 -166.66788
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-1.40733 10 0.02725 0.00934 3.25215 -315.54375
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-- 0.03017 0.00928 --
Original file line numberDiff line numberDiff line change
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DH INJV Xt Mt XMt NDH
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-0.25156 10 0 0.00995 0.3153 -56.40392
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-0.19898 10 0.00312 0.00988 0.63281 -44.61439
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-0.31933 10 0.00621 0.00981 0.95252 -71.59812
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-0.35334 10 0.00928 0.00974 1.27443 -79.22485
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-0.36669 10 0.01233 0.00967 1.59854 -82.21683
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-0.3354 10 0.01536 0.00961 1.92486 -75.2012
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-0.3226 10 0.01836 0.00954 2.25338 -72.33135
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-0.25242 10 0.02135 0.00947 2.5841 -56.59584
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-0.17737 10 0.02431 0.00941 2.91702 -39.76921
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-0.23872 10 0.02725 0.00934 3.25215 -53.52469
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-- 0.03017 0.00928 --
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DH INJV Xt Mt XMt NDH
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-0.93407 10 0 0.00995 0.3153 -209.43319
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-0.22313 10 0.00312 0.00988 0.63281 -50.02948
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-0.33967 10 0.00621 0.00981 0.95252 -76.15887
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-0.43345 10 0.00928 0.00974 1.27443 -97.1864
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-0.367 10 0.01233 0.00967 1.59854 -82.28661
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-0.41107 10 0.01536 0.00961 1.92486 -92.16865
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-0.3264 10 0.01836 0.00954 2.25338 -73.18486
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-0.32384 10 0.02135 0.00947 2.5841 -72.60897
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-0.32379 10 0.02431 0.00941 2.91702 -72.59961
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-0.3186 10 0.02725 0.00934 3.25215 -71.43596
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-- 0.03017 0.00928 --
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DH INJV Xt Mt XMt NDH
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0.22695 10 0 0.00995 0.3153 50.88544
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-1.05139 10 0.00312 0.00988 0.63281 -235.7378
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1.10072 10 0.00621 0.00981 0.95252 246.79782
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-1.984 10 0.00928 0.00974 1.27443 -444.8428
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0.14392 10 0.01233 0.00967 1.59854 32.26845
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-1.70963 10 0.01536 0.00961 1.92486 -383.32612
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-1.24843 10 0.01836 0.00954 2.25338 -279.91654
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-0.60905 10 0.02135 0.00947 2.5841 -136.55728
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0.29643 10 0.02431 0.00941 2.91702 66.46301
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-0.23515 10 0.02725 0.00934 3.25215 -52.72489
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-- 0.03017 0.00928 --
Original file line numberDiff line numberDiff line change
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DH INJV Xt Mt XMt NDH
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-1.04581 10 0 0.00995 0.3153 -234.48755
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-0.80903 10 0.00312 0.00988 0.63281 -181.39696
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-1.13446 10 0.00621 0.00981 0.95252 -254.36377
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-0.81805 10 0.00928 0.00974 1.27443 -183.42034
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-1.47207 10 0.01233 0.00967 1.59854 -330.05994
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-0.30822 10 0.01536 0.00961 1.92486 -69.1068
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0.12335 10 0.01836 0.00954 2.25338 27.65628
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-0.85008 10 0.02135 0.00947 2.5841 -190.60128
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-2.18583 10 0.02431 0.00941 2.91702 -490.09729
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-0.32081 10 0.02725 0.00934 3.25215 -71.9315
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-- 0.03017 0.00928 --

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