Supporting Information. Martin Srnec, Shaun D. Wong, Megan L. Matthews, Carsten Krebs, J.Martin Bollinger, Edward I. Solomon
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1 Electronic Structure of the Ferryl Intermediate in the α- Ketoglutarate Dependent Non-Heme Iron Halogenase SyrB2: Contributions to H-atom Abstraction Reactivity Supporting Information Martin Srnec, Shaun D. Wong, Megan L. Matthews, Carsten Krebs, J.Martin Bollinger, Edward I. Solomon S1
2 Figure S1. A. DFT cluster model of the enzymatic Br Fe IV =O intermediate (taken from Ref. 20 in the main text). B. Truncated model of the Br Fe IV =O structure used in multiconfigurational and multireference calculations. S2
3 Technical details on CASSCF calculations (section 2.6 in the main text) To prevent Fe 3s and three Fe 3p orbitals from mixing with the other orbitals in CASSCF calculations the SUPSYMMETRY keyword of MOLCAS was used. Figure S2. Molecular orbitals of the 16-in-11 active space used in CASSCF/CASPT2 calculations. S3
4 Technical details on RASSCF calculations (section 2.6 in the main text) Technical details on RASSCF calculations (section 2.6 in the main text) The RASSCF active space 26-in-21 used in the study was divided into three subspaces: RAS1 space comprises 16 electrons in 8 orbitals allowing only single and double excitations from this subset of active orbitals; RAS2 space comprises 10 electrons in 8 orbitals with all possible occupations (FCI within RAS2); RAS3 space with 0 electrons in 5 orbitals allowing only single excitations to this subset of active orbitals. The state-average RASSCF were performed over the lowest eleven S = 2 states. The active space orbitals are shown in Figure S2. (SyrB2)Fe IV =O: S4
5 (TMG 3 tren)fe IV =O: Figure S3. Molecular orbitals of the 26-in-21 active space used in RASSCF calculations. NOTE: 4d orbitals were included in RAS3 to account for double-shell effect (see Ref. 32 in the main text). S5
6 Figure S4. A. Temperature dependence of MCD spectral features (I, II and III in Figure 2) measured at ~12100, ~17600 and ~21000 cm -1 and fitted according to Ref. 36 (from the main text) with ZFS D = +7 cm -1 and E/D = B. Schematic depiction of splitting of M s sublevels of an S = 2 species with positive ZFS D parameter in an applied field H. The z axis of the molecule is defined along the Fe oxo bond axis. For z-polarized transitions in MCD, H has a non-vanishing component parallel to the (x,y) plane; at 7 T, the MCD-active M s = 1 sublevel is lowest in energy, so there is MCD intensity at low temperature (temp), but with increasing temp, the population of the M s = 1 sublevel decreases, whereas the populations of the M s = 0, +1 sublevels increase. Because M s = 0 is MCD inactive and M s = +1 produces MCD intensity of the opposite sign, the overall MCD intensity decreases as temp increases. For (x,y)-polarized transitions, H has a non-vanishing component parallel to the z axis; at 7 T, the MCD-inactive M s = 0 sublevel is lowest in energy; as temp increases, the MCD-active M s = 1 sublevel is populated, causing no decrease in MCD intensity, but further increasing temp populates the M s = +1 sublevel and produces MCD intensity of the opposite sign, thereby decreasing overall MCD intensity. Thus, z-pol. transitions start with high MCD intensity at low temp, and decrease with increasing temp, whereas (x;y)-pol. transitions first do not decrease (may even increase) in MCD intensity with increasing temp, then decrease at higher temp. S6
7 Figure S5. Evolution of the two dominant electronic configurations contributing to the CASPT2 wave function characters of the two lowest-energy, low-symmetry split 5 E LF excited states in SyrB2 Br Fe IV =O (the state that is RCP-active in MCD is π-reactive in H-atom abstraction due to the orientation of the π * FMO into the substrate). Other electronic configurations with <10% of weight are not shown. Orbitals associated with the configurations are displayed in Figure 8 (left panel therein). The GS equilibrium and TS Fe O lengths are indicated by a grey bars. S7
8 Figure S6. A. Potential-energy curves (PECs) of the three lowest quintet (S = 2) and ten lowest triplet (S = 1) states along the Fe oxo stretching coordinate. In the vicinity of the ground-state equilibrium, three triplet PECs (denoted as T4, T5 and T6) cross two lowest excited quintet (LCP- and RCP-active) states. In right table, the SOC interactions between these triplets and quintets, calculated as a SOC 3 5 SOC 3 5 SOC 3 = E H x A + E H y A + E H z A, are shown. Note, SOC is strongest between the RCP-active quintet state and the triplet T4 that cross at the ground-state equilibrium. B. Sequence of effects perturbing the LF 5 E state from trigonal-bipyramidal (TBP) C 3 symmetry giving rise to three NIR MCD-active states in the low-symmetry TBP structure of the enzymatic Fe IV =O intermediate. S8
9 Figure S7. Calculated electronic spectra of the SyrB2 Br Fe IV =O (red) and Cl Fe IV =O species (green) using the same level of theory as in Figure 6. Polarization and assignment of transitions are also shown in Figure 6. Orbitals from the active space of RASSCF(26-in-8,5,5) calculations are shown for SyrB2 Br Fe IV =O in Figure S3. The same type of active-space orbitals was used for the SyrB2 Cl Fe IV =O model corresponding to the structure from Figure S1B (the Br ligand is replaced by Cl). S9
10 Figure S8. The potential energy surface of the CT state (root #4 in SA-CASSCF/MS-CASPT2 calculations) of the S = 2 (TMG3tren)Fe IV =O system and SyrB2 Br Fe IV =O intermediate with the oxo group having 0,1 or 2 hydrogen bonds with the second-shell environment. Note: The SA-CASSCF/MS-CASPT2 potential energy surfaces of the three structural models of Fe IV =O were calculated along the Fe O vibration mode of the Br Fe IV =O structure from Figure S1A that was obtained from the BP86/def2-SVP frequency analysis using the G09 program package. S10
11 Figure S9. Geometric and electronic structure parameters for transition states of the π(s Fe =5/2)- controlled H-atom abstraction pathway in both the TMG 3 tren (left) and SyrB2 systems (middle, right). Here, two cluster models for SyrB2 (with and without the second-shell Arginine residue) are presented. Distances are in Å. Table S1. The (activation/reaction) potential energies, enthalpies and free energies of the π(s Fe =5/2)- controlled H-atom abstraction from the native substrate by the (SyrB2)Fe IV =O and (TMG 3 tren)fe IV =O species. The intrinsic reaction barriers are also presented. All values are in kcal mol -1. System E / H / G E 0 / H 0 / G 0 E intr / H intr / G intr (SyrB2)Fe IV =O a 23.1 / 18.9 / / 0.6 / /18.6 / 18.6 (SyrB2)Fe IV =O b 26.5 / 22.5 / / 5.3 / / 19.8 / 22.0 (TMG 3 tren)fe IV =O c 25.3 / 21.6 / / 3.2 / / 20.3 / 21.6 a Within the cluster model from Figure 1D, the second-shell residue Arg 254 appears to destabilize sterically the transition state/product relative to the reactant by ~3-4 kcal mol -1. Here, the DFT results are presented for the cluster model in the absence of the Arg 254 residue. b the Arg-including cluster model of the active site from Figure 1D. c Calculated at the same level of theory as SyrB2 (described in Computational Details) but with a dielectric constant of ε = 35.7 mimicking the solvation effect of acetonitrile (no frznuclei option for vibrational analysis was used). S11
12 XYZ coordinates: Br-Fe IV =O system from Figure S1A O C O O C O C H H Br Fe C N C N N H H H H H H C C N C C N H H H H H C O H H C C N C C N H H H H H C C O O H H H S12
13 H H H H H H H H C H H H C C C C C C H H H H H H O O N C C S C O H H H H C C H H H H H H Truncated Br-Fe IV =O system from Figure S1B O C O C H H Br Fe C N C S13
14 N N H H H H H H C C N C C N H H H H H C C N C C N H H H H H H H H H H H C H H H O O Truncated Cl-Fe IV =O system (in analogy to the Br-Fe IV =O system) O C O C H H Cl Fe C N C N N H S14
15 H H H H H C C N C C N H H H H H C C N C C N H H H H H H H H H H H C H H H O O Cl-bound (SyrB2)Fe IV =O (this includes the second-shell Arg residue) : HAA via π(s FeIII =5/2) channel: Reactant: O C O O C O C H H Cl Fe C N C S15
16 N N H H H H H H H H C C N C C N H H H H H C O H H C C N C C N H H H H H C C O O H H H H H H H H H C H H H O O N C C S S16
17 C O H H H H C H H O H H H H Transition State: O C O O C O C H H Cl Fe C N C N N H H H H H H H H C C N C C N H H H H H C O H H C C S17
18 N C C N H H H H H C C O O H H H H H H H H H C H H H O O N C C S C O H H H H C H H O H H H H Product: O C O O C O C H H Cl S18
19 Fe C N C N N H H H H H H H H C C N C C N H H H H H C O H H C C N C C N H H H H H C C O O H H H H H H H H H C H H H O O S19
20 N C C S C O H H H H C H H O H H H H Cl-bound (SyrB2)Fe IV =O (this model does not include the second-shell Arg residue) : HAA via π(s FeIII =5/2) channel: Reactant: O C O O C O C H H Cl Fe C C N C C N H H H H H C O H H C C N C C N S20
21 H H H H H C C O O H H H H H H H H H C H H H O O N C C S C O H H H H C H H O H H H H Transition State: O C O O C O C H H Cl Fe C C S21
22 N C C N H H H H H C O H H C C N C C N H H H H H C C O O H H H H H H H H H C H H H O O N C C S C O H H H H C H H O H H S22
23 H H Product: O C O O C O C H H Cl Fe C C N C C N H H H H H C O H H C C N C C N H H H H H C C O O H H H H H H H H H C H H H S23
24 O O N C C S C O H H H H C H H O H H H H (TMG 3 tren)fe IV =O self-decay via π(s FeIII =5/2) channel for HAA: Reactant Fe N C H H C H H N C N C H H H C H H H N C H H H C H H H C H H C S24
25 H H N C N C H H H C H H H N C H H H C H H H C H H C H H N C N C H H H C H H H N C H H H C H H H O Transition State: Fe N C H H C S25
26 H H N C N C H H H C H H H N C H H H C H H H C H H C H H N C N C H H H C H H H N C H H H C H H H C H H C H H N C N C H S26
27 H H C H H H N C H H H C H H H O Product Fe N C H H C H H N C N C H H H C H H H N C H H H C H H H C H H C H H N C N C H S27
28 H H C H H H N C H H H C H H H C H H C H H N C N C H H H C H H H N C H H H C H H H O S28
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