Table II.
Crystallographic data, phasing, and refinement statistics for alfalfa CCoAOMT
The native dataset was collected at SSRL on beamline 9.2. The Se anomalous and caffeoyl (product feruoyl) CoA datasets were collected at ESRF on beamline FIP-BM30A. Data in parentheses are for the last resolution shell.
| Dataset | ||||
|---|---|---|---|---|
| Data Collection | ||||
| Sample | Native | Se Anomalous Dataset | Caffeoyl CoA | 5-Hydroxyferuloyl CoA |
| Wavelength (≈) | 1.08 | 0.979 | 0.979 | 0.979 |
| Resolution (≈) | 2.45 | 3.04 | 2.65 | 2.70 |
| Total reflections | 156,080 | 68,152 | 81,794 | 75,450 |
| Unique reflections | 48,750 | 49,777 | 34,905 | 35,644 |
| Completeness (%) | 94.6 (97.7) | 92.7 (79.0) | 85.7 (43.0) | 94.2 (77.0) |
| I/σ | 20.1 (3.0) | 10.0 (1.36) | 22.3 (1.03) | 19.6 (1.36) |
| Rsym (%)a | 6.0 (37.0) | 7.0 (14.8) | 6.3 (24.9) | 7.6 (21.8) |
| Redundancy | 3.2 (1.83) | 1.4 (1.05) | 2.34 (0.68) | 2.11 (1.27) |
| Refinement | ||||
| Rcryst (%)b | 26.0 | – | 23.6 | 24.3 |
| Rfree (%)c | 30.1 | – | 28.8 | 29.1 |
| Protein atoms | 7,210 | – | 7,210 | 7,210 |
| Ligand atoms | 112 | – | 170 | 171 |
| Water molecules | 66 | – | 66 | 66 |
| Rmsd bond lengths (≈) | 0.008 | – | 0.009 | 0.008 |
| Rmsd bond angles (o) | 1.4 | – | 1.5 | 1.4 |
| <B-factor> protein (≈2) | 52.8 | – | 63.1 | 55.5 |
a
Rsym = Σ|Ih − <Ih>|/ΣIh, where <Ih> is the average intensity over symmetry equivalent reflections.
b
Rcryst = Σ|Fobs − Fcalc|/ΣFobs, where summation is over the data used for refinement.
c
Rfree was calculated using 5% of data excluded from refinement.