Table 1.
Summary of Crystallographic Data Collection and Refinement Statistics for Lp OMT1 Structures
| Structure | OMT1/SAH | OMT1 apo | OMT1/SAH/Sinapaldehyde | OMT1/SAH/Coniferaldehyde |
| Space group | P41212 | P21 | P21 | P21 |
| Unit cell parameters | ||||
| a (Å) | 67.70 | 67.93 | 94.94 | 95.38 |
| b (Å) | 67.70 | 86.54 | 85.23 | 85.06 |
| c (Å) | 249.79 | 131.59 | 98.57 | 98.59 |
| β (°) | 90 | 89.87 | 111.10 | 111.75 |
| Monomers per asymmetric unit | 1 | 4 | 4 | 4 |
| Resolution range (Å)a | 47–1.80 (1.90–1.80) | 60–2.75 (2.90–2.75) | 47–1.85 (1.84–1.85) | 49–2.25 (2.37–2.25) |
| Number of reflections measured | 397,805 | 128,585 | 369,886 | 249,422 |
| Merging R factora | 0.116 (0.454) | 0. 078 (0.364) | 0.085 (0.367) | 0.118 (0.439) |
| Mean (I/σ I)a | 10.4 (2.3) | 11.7 (2.7) | 7.3 (2.1) | 7.1 (2.4) |
| Completenessa | 1.00 (1.00) | 0. 957 (0.946) | 0.957 (0.914) | 0.996 (0.981) |
| Redundancya | 7.2 (3.8) | 3.4 (2.7) | 3.1 (2.4) | 3.6 (2.9) |
| Number of reflections used | 55,209 | 38,072 | 119,372 | 69,341 |
| R factora | 0.212 (0.298) | 0.280 (0.356) | 0.232 (0.404) | 0.232 (0.355) |
| Free R factora | 0.226 (0.315) | 0.334 (0.403) | 0.261 (0.415) | 0.262 (0.362) |
| Number of amino acid residues | 352 | 1,408 | 1,421 | 1,421 |
| Number of water molecules | 313 | 0 | 625 | 314 |
| rmsd from ideality | ||||
| Bond lengths (Å) | 0.005 | 0.010 | 0.006 | 0.007 |
| Bond angles (°) | 1.19 | 1.11 | 1.17 | 1.21 |
| Residues with most favorable conformation (%)b | 98.0 | 93.2 | 97.4 | 97.1 |
| PDB code | 3P9C | See supplemental data onlinec | 3P9I | 3P9K |
Merging R factor = ∑hkl ∑i | Ii(hkl) – <I(hkl)> (denoting average) | ÷ ∑hkl ∑i Ii(hkl).
Values in parentheses describe the highest resolution shell.
As reported by the program MolProbity (Chen et al., 2010).
Supplemental Data Set 1 online: partially refined atomic coordinate set in PDB format (LpCOMT-Apo_refine_10.pdb), which can be displayed with molecular graphics software such as Coot (Emsley and Cowtan, 2004) or PyMol (PyMOL molecular graphics system, version 1.3; Schrödinger). Supplemental Data Set 2 online: crystallographic data (including experimentally measured structure-factor amplitudes and calculated map coefficients; LpCOMT-Apo2_truncated-unique.mtz) that can be input to a crystallographic refinement program such as Phenix (Adams et al., 2010) or displayed with Coot.