Table 2.
Results from the serial integration of 53 thermograms
| Parameters | NITPIC 1.1.0 | NITPIC 1.0.3 | OriginPro 7.0552 | ||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Name | #Inj | calorimeter | cell | ligand | seconds | log(Ka) | KD (M) | ΔH (kcal/mol) |
incA | incB | rmsd | seconds | logKa | KD (M) | ΔH (kcal/mol) |
incA | incB | rmsd | seconds | logKa | KD (M) | ΔH (kcal/mol) |
incA | incB | rmsd |
| 0655dap040307.itc | 32 | VP-ITC | Tp0655 | DAP | 3 | 4.717 | 1.92E-05 | −3.574 | 0.204 | 0 | 19.034 | 12 | 4.718 | 1.91E-05 | −3.57 | 0.204 | 0 | 19.034 | 1 | 4.569 | 2.70E-05 | −4.699 | 0.205 | 0 | 42.228 |
| 0655dap040307b.itc | 32 | VP-ITC | Tp0655 | DAP | 3 | 4.441 | 3.62E-05 | −6.455 | 0.361 | 0 | 24.298 | 12 | 4.439 | 3.64E-05 | −6.51 | 0.365 | 0 | 24.298 | 1 | 4.116 | 7.66E-05 | −159.184 | 0.953 | 0 | 64.588 |
| 0655dap040307c.itc | 32 | VP-ITC | Tp0655 | DAP | 4 | 4.358 | 4.38E-05 | −9.904 | 0.543 | 0 | 24.530 | 12 | 4.357 | 4.4E-05 | −9.96 | 0.545 | 0 | 24.530 | 1 | 4.377 | 4.20E-05 | −10.17 | 0.597 | 0 | 48.75 |
| 0655put040307a.itc | 32 | VP-ITC | Tp0655 | Putrescine | 3 | 7.341 | 4.56E-08 | −7.518 | 0 | 0.059 | 188.669 | 13 | 7.342 | 4.55E-08 | −7.51 | 0 | 0.059 | 186.641 | 1 | 7.385 | 4.12E-08 | −7.35 | 0 | 0.058 | 213.766 |
| 0655put040307b.itc | 32 | VP-ITC | Tp0655 | Putrescine | 3 | 6.783 | 1.65E-07 | −7.802 | 0 | 0.060 | 224.837 | 12 | 6.773 | 1.69E-07 | −7.800 | 0 | 0.061 | 222.491 | 1 | 6.798 | 1.59E-07 | −7.737 | 0 | 0.079 | 263.072 |
| 0655put040307c.itc | 32 | VP-ITC | Tp0655 | Putrescine | 4 | 6.932 | 1.17E-07 | −7.280 | 0 | 0.055 | 307.574 | 12 | 6.932 | 1.17E-07 | −7.280 | 0 | 0.055 | 307.574 | 1 | 6.954 | 1.11E-07 | −7.191 | 0 | 0.055 | 337.007 |
| 0655spmd032407a.itc | 32 | VP-ITC | Tp0655 | Spermidine | 3 | 5.637 | 2.31E-06 | −2.655 | 0.082 | 0 | 15.570 | 12 | 5.635 | 2.32E-06 | −2.660 | 0.082 | 0 | 15.431 | 1 | 5.666 | 2.16E-06 | −2.603 | 0.067 | 0 | 35.548 |
| 0655spmd032407b.itc | 32 | VP-ITC | Tp0655 | Spermidine | 3 | 5.625 | 2.37E-06 | −2.650 | 0.057 | 0 | 19.754 | 12 | 5.618 | 2.41E-06 | −2.670 | 0.059 | 0 | 20.042 | 1 | 5.708 | 1.96E-06 | −2.61 | 0.06 | 0 | 52.239 |
| 0655spmd032407c.itc | 32 | VP-ITC | Tp0655 | Spermidine | 3 | 5.578 | 2.64E-06 | −2.713 | 0.058 | 0 | 33.444 | 12 | 5.577 | 2.65E-06 | −2.720 | 0.057 | 0 | 34.54 | 1 | 5.592 | 2.56E-06 | −2.69 | 0.038 | 0 | 70.598 |
| 20131030r1.itc | 16 | iTC200 | EDTA | Ca2+ | 2 | 5.122 | 7.55E-06 | −4.254 | 0.072 | 0 | 13.145 | 8 | 5.122 | 7.55E-06 | −4.254 | 0.072 | 0 | 13.145 | 5 | 5.139 | 7.26E-06 | −4.246 | 0.065 | 0 | 12.642 |
| 20131030r2.itc | 16 | iTC200 | EDTA | Ca2+ | 2 | 5.371 | 4.26E-06 | −4.532 | 0.127 | 0 | 11.378 | 8 | 5.371 | 4.26E-06 | −4.354 | 0.127 | 0 | 11.378 | 5 | 5.387 | 4.10E-06 | −4.534 | 0.119 | 0 | 9.366 |
| 20131030r3.itc | 16 | iTC200 | EDTA | Ca2+ | 2 | 5.535 | 2.92E-06 | −4.354 | 0.158 | 0 | 6.407 | 8 | 5.537 | 2.9E-06 | −4.351 | 0.158 | 0 | 5.441 | 5 | 5.516 | 3.05E-06 | −4.392 | 0.155 | 0 | 8.102 |
| 20131030r4.itc | 16 | iTC200 | EDTA | Ca2+ | 2 | 5.567 | 2.71E-06 | −4.310 | 0.225 | 0 | 13.544 | 8 | 5.567 | 2.71E-06 | −4.310 | 0.225 | 0 | 13.544 | 5 | 5.594 | 2.55E-06 | −4.279 | 0.219 | 0 | 21.406 |
| 20131030r5.itc | 16 | iTC200 | EDTA | Ca2+ | 2 | 5.440 | 3.63E-06 | −5.234 | 0.279 | 0 | 31.916 | 8 | 5.44 | 3.63E-06 | −5.234 | 0.279 | 0 | 31.916 | 5 | 5.463 | 3.44E-06 | −5.226 | 0.267 | 0 | 42.288 |
| 20131030r6.itc | 16 | iTC200 | EDTA | Ca2+ | 2 | 5.662 | 2.18E-06 | −3.821 | 0.346 | 0 | 88.958 | 8 | 5.662 | 2.18E-06 | −3.821 | 0.346 | 0 | 88.958 | 4 | 5.57 | 2.69E-06 | −4.488 | 0.4 | 0 | 39.934 |
| 20131030r7.itc | 16 | iTC200 | EDTA | Ca2+ | 2 | 5.012 | 9.73E-06 | −19.139 | 0.755 | 0 | 86.271 | 9 | 5.058 | 8.75E-06 | −13.835 | 0.680 | 0 | 86.262 | 5 | 5.803 | 1.57E-06 | −2.51558 | 0.165 | 0 | 100.221 |
| 20140625r4.itc | 38 | iTC200 | α-CT | SBTI | 4 | 6.892 | 1.28E-07 | 10.354 | 0.586 | 0 | 484.261 | 17 | 6.899 | 1.26E-07 | 10.339 | 0.585 | 0 | 495.586 | 10 | 7.22 | 6.02E-08 | 9.697 | 0.552 | 0 | 942.101 |
| 20140625r5.itc | 38 | iTC200 | α-CT | SBTI | 4 | 6.983 | 1.04E-07 | 10.526 | 0.602 | 0 | 281.659 | 17 | 6.991 | 1.02E-07 | 10.541 | 0.601 | 0 | 292.562 | 10 | 7.266 | 5.42E-08 | 10.318 | 0.595 | 0 | 331.93 |
| 20140625r6.itc | 38 | iTC200 | α-CT | SBTI | 5 | 7.002 | 9.95E-08 | 10.511 | 0.592 | 0 | 276.222 | 17 | 7.001 | 9.98E-08 | 10.511 | 0.592 | 0 | 276.875 | 10 | 6.97 | 1.07E-07 | 10.875 | 0.586 | 0 | 468.162 |
| EDTACaCl22.itc | 19 | iTC200 | EDTA | Ca2+ | 2 | 4.993 | 1.02E-05 | −3.986 | 0.014 | 0 | 48.977 | 10 | 4.976 | 1.06E-05 | −4.051 | 0.016 | 0 | 43.171 | 6 | 4.943 | 1.14E-05 | −4.185 | 0.022 | 0 | 100.378 |
| H70ATp34hLF051209a.itc | 32 | VP-ITC | hLF | Tp34 | 3 | 5.967 | 1.08E-06 | 5.049 | 0 | 0.188 | 98.069 | 12 | 5.967 | 1.08E-06 | 5.049 | 0 | 0.188 | 98.069 | 1 | 6.253 | 5.58E-07 | 5.534 | 0 | 0.239 | 358.18 |
| H70ATp34hLF051209b.itc | 32 | VP-ITC | hLF | Tp34 | 3 | 5.896 | 1.27E-06 | 4.567 | 0 | 0.151 | 81.668 | 13 | 5.89 | 1.29E-06 | 4.622 | 0 | 0.156 | 85.138 | 1 | 5.8 | 1.58E-06 | 6.741 | 0 | 0.276 | 666.889 |
| H70ATp34hLF051209c.itc | 32 | VP-ITC | hLF | Tp34 | 2 | 5.806 | 1.56E-06 | 5.153 | 0 | 0.163 | 143.841 | 13 | 5.806 | 1.56E-06 | 5.150 | 0 | 0.163 | 143.841 | 1 | 6.384 | 4.13E-07 | 6.094 | 0 | 0.198 | 401.103 |
| h70aTp34hLFa.itc | 32 | VP-ITC | hLF | Tp34 | 3 | 5.403 | 3.95E-06 | 4.322 | 0 | 0.004 | 52.190 | 12 | 5.403 | 3.95E-06 | 4.322 | 0 | 0.004 | 52.190 | 1 | 5.444 | 3.60E-06 | 5.193 | 0 | 0.114 | 159.832 |
| h70aTp34hLFb.it | 32 | VP-ITC | hLF | Tp34 | 2 | 5.494 | 3.21E-06 | 3.790 | 0 | 0.026 | 125.212 | 13 | 5.494 | 3.21E-06 | 3.790 | 0 | 0.026 | 125.212 | 1 | 5.886 | 1.30E-06 | 3.546 | 0 | 0.163 | 597.007 |
| S3C0730A.ITC | 30 | VP-ITC | SynIIIC | ATP | 3 | 7.015 | 9.66E-08 | −6.988 | 0.181 | 0 | 141.710 | 12 | 7.015 | 9.66E-08 | −6.988 | 0.181 | 0 | 141.710 | 1 | 7.033 | 9.27E-08 | −7.18 | 0.156 | 0 | 207.125 |
| S3C0730B.ITC | 30 | VP-ITC | SynIIIC | ATP | 3 | 5.604 | 2.49E-06 | −7.000 | 0.077 | 0 | 93.240 | 11 | 5.604 | 2.49E-06 | −7.000 | 0.077 | 0 | 93.240 | 1 | 5.693 | 2.03E-06 | −7.058 | 0.035 | 0 | 225.172 |
| S3C0730C.ITC | 30 | VP-ITC | SynIIIC | ATP | 3 | 6.783 | 1.65E-07 | −7.103 | 0.202 | 0 | 255.676 | 12 | 6.783 | 1.65E-07 | −7.103 | 0.202 | 0 | 255.676 | 1 | 6.832 | 1.47E-07 | −7.104 | 0.183 | 0 | 271.069 |
| s3c071603.itc | 30 | VP-ITC | SynIIIC | ATP | 3 | 6.838 | 1.45E-07 | −7.027 | 0.172 | 0 | 148.414 | 12 | 6.838 | 1.45E-07 | −7.027 | 0.172 | 0 | 148.414 | 1 | 6.928 | 1.18E-07 | −6.987 | 0.161 | 0 | 332.376 |
| S3CNOCA4.ITC | 30 | VP-ITC | SynIIIC | ATP | 3 | 6.866 | 1.36E-07 | −6.618 | 0.178 | 0 | 162.566 | 12 | 6.866 | 1.36E-07 | −6.618 | 0.178 | 0 | 162.566 | 1 | 6.806 | 1.56E-07 | −7.195 | 0.112 | 0 | 432.289 |
| s3cplusca22.itc | 30 | VP-ITC | SynIIIC | ATP | 2 | 5.471 | 3.38E-06 | −7.185 | 0.052 | 0 | 43.658 | 11 | 5.467 | 3.41E-06 | −7.205 | 0.050 | 0 | 43.212 | 1 | 5.505 | 3.13E-06 | −7.087 | 0.011 | 0 | 68.922 |
| s3cplusca23.itc | 30 | VP-ITC | SynIIIC | ATP | 2 | 5.372 | 4.25E-06 | −7.738 | 0.119 | 0 | 91.118 | 11 | 5.372 | 4.25E-06 | −7.740 | 0.119 | 0 | 91.118 | 1 | 5.395 | 4.03E-06 | −7.407 | 0.042 | 0 | 92.884 |
| sam0716a.itc | 18 | iTC200 | PDK2 | PS10 | 1 | 6.652 | 2.23E-07 | −13.08 | 0.051 | 0 | 441.837 | 10 | 6.607 | 2.47E-07 | −12.961 | 0.052 | 0 | 277.425 | 5 | 6.741 | 1.81E-07 | −11.939 | 0.078 | 0 | 1126.34 |
| sam0716b.itc | 19 | iTC200 | PDK2 | PS10 | 1 | 6.671 | 2.13E-07 | −12.965 | 0.123 | 0 | 107.282 | 9 | 6.671 | 2.13E-07 | −12.965 | 0.123 | 0 | 107.282 | 5 | 6.78 | 1.66E-07 | −12.988 | 0.133 | 0 | 174.522 |
| sam0716d.itc | 19 | iTC200 | PDK2 | PS10 | 2 | 6.607 | 2.47E-07 | −13.915 | 0.456 | 0 | 132.631 | 10 | 6.573 | 2.67E-07 | −13.910 | 0.460 | 0 | 128.594 | 5 | 6.769 | 1.70E-07 | −13.600 | 0.428 | 0 | 158.77 |
| sam0716e.itc | 19 | iTC200 | PDK2 | PS10 | 2 | 6.616 | 2.42E-07 | −16.199 | 0.518 | 0 | 315.218 | 10 | 6.616 | 2.42E-07 | −16.199 | 0.518 | 0 | 315.218 | 5 | 6.462 | 3.45E-07 | −19.154 | 0.548 | 0 | 677.199 |
| sam0717a.itc | 19 | iTC200 | PDK2 | PS10 | 2 | 7.387 | 4.10E-08 | −14.681 | 0.273 | 0 | 3127.302 | 8 | 7.387 | 4.1E-08 | −14.680 | 0.273 | 0 | 3127.302 | 5 | 10 | 1E-10 | −15.788 | 0.19 | 0 | 3996.092 |
| sam0717b.itc | 19 | iTC200 | PDK2 | PS10 | 1 | 6.717 | 1.92E-07 | −13.251 | 0.349 | 0 | 52.36 | 10 | 6.717 | 1.92E-07 | −13.251 | 0.349 | 0 | 52.36 | 5 | 6.782 | 1.65E-07 | −13.008 | 0.326 | 0 | 142.795 |
| sam0717c.itc | 19 | iTC200 | PDK2 | PS10 | 2 | 6.944 | 1.14E-07 | −13.017 | 0.497 | 0 | 708.617 | 10 | 6.944 | 1.14E-07 | −13.017 | 0.497 | 0 | 708.617 | 5 | 7.166 | 6.82E-08 | −12.815 | 0.508 | 0 | 742.886 |
| sam0717d.itc | 19 | iTC200 | PDK2 | PS10 | 2 | 6.669 | 2.14E-07 | −14.393 | 0.382 | 0 | 508.933 | 9 | 6.669 | 2.14E-07 | −14.393 | 0.382 | 0 | 508.932 | 5 | 6.756 | 1.75E-07 | −14.139 | 0.353 | 0 | 637.264 |
| sam0717e.itca | 19 | iTC200 | PDK2 | PS10 | 2 | N/A | N/A | N/A | N/A | N/A | N/A | 7 | N/A | N/A | N/A | N/A | N/A | N/A | 5 | N/A | N/A | N/A | N/A | N/A | N/A |
| sam0717f.itca | 19 | iTC200 | PDK2 | PS10 | 1 | N/A | N/A | N/A | N/A | N/A | N/A | 8 | N/A | N/A | N/A | N/A | N/A | N/A | 5 | N/A | N/A | N/A | N/A | N/A | N/A |
| sam0718a.itca | 19 | iTC200 | HBA | HIF2α | 2 | N/A | N/A | N/A | N/A | N/A | N/A | 10 | N/A | N/A | N/A | N/A | N/A | N/A | 5 | N/A | N/A | N/A | N/A | N/A | N/A |
| sam0718b.itc | 19 | iTC200 | HBA | HIF2α | 2 | 6.435 | 3.67E-07 | −5.901 | 0.108 | 0 | 192.891 | 10 | 6.435 | 3.67E-07 | −5.902 | 0.108 | 0 | 192.891 | 5 | 6.348 | 4.49E-07 | −6.376 | 0.176 | 0 | 207.461 |
| sam0718d.itc | 19 | iTC200 | HBA | HIF2α | 1 | 7.173 | 6.71E-08 | −5.622 | 0.112 | 0 | 600.778 | 8 | 7.173 | 6.71E-08 | 5.622 | 0.112 | 0 | 600.778 | 5 | 7.225 | 5.96E-08 | −5.069 | 0.109 | 0 | 510.112 |
| sam0719a.itcb | 18 | iTC200 | HBA | HIF2α | 2 | 7.384 | 4.13E-08 | −4.777 | 0.221 | 0 | 285.804 | 8 | 7.384 | 4.13E-08 | −4.777 | 0.221 | 0 | 285.804 | 5 | 7.801 | 1.58E-08 | −4.756 | 0.142 | 0 | 324.357 |
| sam0719c.itc | 19 | iTC200 | HBA | HIF2α | 2 | 6.829 | 1.48E-07 | −5.305 | 0.204 | 0 | 241.43 | 10 | 6.835 | 1.46E-07 | −5.312 | 0.206 | 0 | 244.102 | 5 | 6.9 | 1.26E-07 | −5.201 | 0.183 | 0 | 272.67 |
| sam0722b.itc | 15 | iTC200 | HBA | HIF2α | 2 | 7.096 | 8.02E-08 | −4.193 | 0.140 | 0 | 281.838 | 9 | 7.096 | 8.02E-08 | −4.193 | 0.140 | 0 | 281.838 | 4 | 6.762 | 1.73E-07 | −4.697 | 0.051 | 0 | 248.599 |
| sam0722c.itc | 19 | iTC200 | HBA | HIF2α | 2 | 6.979 | 1.05E-07 | −4.896 | 0 | 0.022 | 195.112 | 11 | 6.979 | 1.05E-07 | −4.896 | 0 | 0.022 | 195.112 | 6 | 6.784 | 1.64E-07 | −5.590 | 0 | 0.06 | 247.682 |
| ScottTso1.itc | 18 | iTC200 | PDK2 | PS8 | 1 | 6.306 | 4.94E-07 | −9.656 | 0.187 | 0 | 144.536 | 9 | 6.306 | 4.94E-07 | −9.656 | 0.187 | 0 | 144.536 | 5 | 6.296 | 5.06E-07 | −9.780 | 0.178 | 0 | 269.089 |
| ScottTso2.itc | 25 | iTC200 | PDK2 | PS8 | 2 | 5.915 | 1.22E-06 | −11.366 | 0.410 | 0 | 615.077 | 12 | 5.915 | 1.22E-06 | −11.366 | 0.410 | 0 | 615.077 | 6 | 5.778 | 1.67E-06 | −12.482 | 0.404 | 0 | 1442.478 |
| Tp34hLFHep.itca | 32 | VP-ITC | hLF | Tp34 | 3 | N/A | N/A | N/A | N/A | N/A | N/A | 12 | N/A | N/A | N/A | N/A | N/A | N/A | 1 | N/A | N/A | N/A | N/A | N/A | N/A |
| Tp34hLFPi.itc | 32 | VP-ITC | hLF | Tp34 | 3 | 4.947 | 1.13E-05 | 5.88 | 0.838 | 0 | 35.402 | 11 | 4.958 | 1.1E-05 | 5.302 | 0.820 | 0 | 36.54 | 1 | 4.651 | 2.23E-05 | 517.590 | 0.997 | 0 | 66.453 |
a
The isotherm contained features that made it inappropriate for fitting to the 1:1 binding model; thermograms are included for time-comparison purposes only.
b
Injection 8 was omitted from the fitting for all three isotherms. It was a clear outlier that was strongly impacting the analyses.