Table 1. Crystal parameters, data collection and structure refinement statistics.
| Data Processing | SeMet-LicA | apo-LicA | LicA-AMP-MES | LicA-Choline |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P2 1 2 1 2 1 | P2 1 2 1 2 1 | P2 1 2 1 2 1 | P2 1 2 1 2 1 |
| Unit cell (Å), (°) | 70.00, 96.96, 97.92, 90.00 | 69.35, 96.47, 97.59, 90.00 | 62.34, 62.86, 68.75, 90.00 | 70.39, 96.69, 98.60, 90.00 |
| No. of molecules per asymmetric unit | 2 | 2 | 1 | 2 |
| Resolution range (Å) | 50.00–2.60 | 50.00–1.94 | 50.00–1.45 | 50.00–2.01 |
| Unique reflections | 21,083 (2,064) a | 47,710 (4,732) | 47,856 (4,723) | 44,656 (4,354) |
| Completeness (%) | 99.8 (100) | 97.2 (97.8) | 98.5 (98.8) | 98.2 (98.0) |
| <I/σ(I)> | 11.9 (5.9) | 20.3 (2.8) | 12.3 (2.0) | 16.4 (3.4) |
| Rmerge b (%) | 16.4 (66.6) | 6.2 (52.9) | 8.5 (65.1) | 9.4 (57.1) |
| Average redundancy | 9.5 (9.7) | 3.0 (3.0) | 3.6 (3.6) | 3.4 (3.4) |
| Structure refinement | ||||
| Resolution range (Å) | 50.00–1.94 | 46.39–1.45 | 50.00–2.01 | |
| R-factor c /R-free d (%) | 21.6/26.2 | 19.3/21.4 | 20.0/23.7 | |
| Number of protein atoms | 4,587 | 2,341 | 4,679 | |
| Number of water atoms | 289 | 328 | 312 | |
| RMSD e bond lengths (Å) | 0.010 | 0.006 | 0.010 | |
| RMSD bond angles (°) | 1.107 | 1.042 | 1.138 | |
| Mean B factors (Å2) | 39.2 | 19.4 | 36.2 | |
| Ramachandran plot f (%) | ||||
| Most favored (%) | 94.8 | 96.8 | 95.8 | |
| Additional allowed (%) | 5.2 | 3.2 | 4.2 | |
| Outliers (%) | 0 | 0 | 0 | |
| PDB entry | 4R77 | 4R78 | 4R7B |
aThe values in parentheses refer to statistics in the highest bin.
bRmerge = ∑hkl∑i|Ii(hkl)-<I(hkl)>|/∑hkl∑iIi(hkl), where Ii(hkl) is the intensity of an observation and <I(hkl)> is the mean value for its unique reflection; Summations are over all reflections.
cR-factor = ∑h||Fo(h)|-|Fc(h)||/∑h|Fo(h)||, where |Fo| and |Fc| are the observed and calculated structure-factor amplitudes, respectively.
dR-free was calculated with 5% of the data excluded from the refinement.
eRoot-mean square-deviation from ideal values.
fCategories were defined by Molprobity.