| Summary: | Double Electron-Electron Resonance (DEER) traces recorded on the CYP199A2-HaPux complex and the distances determined to correspond to these measurements.
Trial structures of the CYP199A2-HaPux complex were produced using PatchDock and FireDock docking programs. For each complex structure MTSSL nitroxide spin label distributions were added at sites T42C, C226, T315C, T345C and S404C on CYP199A2 and D54C on HaPux. For each nitroxide labeling site on the CYP199A2 five orientational selective X-band DEER traces detecting on the nitroxide signal maximum and pumping the Fe2S2 cluster of HaPux with pump probe offsets of -65 MHz, 80 MHz, 165 MHz, 247 MHz and 330 MHz were calculated using home written software in Matlab. Additionally the DEER trace between the D54C nitroxide label on HaPux and the C226 nitroxide label on CYP199A2 was also calculated. The calculated DEER traces were compared to experimentally recorded data using a least squared comparison and six complex structures with acceptable fits to the DEER data were found. From these six structures the average distance and standard deviation between the Calpha of each of the nitroxide labeling positions on the CYP199A2 and the Fe1 iron of the Fe2S2 cluster of the HaPux and the Calpha of the D54C nitroxide label on HaPux and the C226 nitroxide label on CYP199A2 were found. These values are reported here. The raw DEER traces are also provided.
Key to files:
DEER-Docked_distances.txt contains the distance information.
Mutant42.csv contains the five DEER traces recorded between the HaPux Fe2S2 cluster and the T42C nitroxide labeled CYP199A2.
Mutant226.csv contains the five DEER traces recorded between the HaPux Fe2S2 cluster and the C226 nitroxide labeled CYP199A2.
Mutant315.csv contains the five DEER traces recorded between the HaPux Fe2S2 cluster and the T315C nitroxide labeled CYP199A2.
Mutant345.csv contains the five DEER traces recorded between the HaPux Fe2S2 cluster and the T345C nitroxide labeled CYP199A2.
Mutant404.csv contains the five DEER traces recorded between the HaPux Fe2S2 cluster and the S404C nitroxide labeled CYP199A2.
Mutant226-54.csv contains the DEER trace recorded on the D54C nitroxide labelled HaPux and the C226 nitroxide labeled CYP199A2 complex.
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