Table 1. Data-collection and refinement statistics of PvSHMT complexes.
| PLP | PLPL-Ser | PLPD-Ser(6R)-5FTHF | |
|---|---|---|---|
| Wavelength () | 1 | 1 | 1 |
| Space group | C2 | C2 | C2 |
| Molecules in asymmetric unit | 3 | 3 | 3 |
| Resolution () | 29.172.30 (2.382.30) | 29.492.50 (2.592.50) | 28.842.40 (2.492.40) |
| Unit-cell parameters (, ) | a = 101.05, b = 58.33, c = 237.14, = 90.014 | a = 100.40, b = 57.94, c = 235.92, = 90.014 | a = 100.62, b = 58.12, c = 236.61, = 90.002 |
| No. of measured reflections | 130608 | 129610 | 120462 |
| No. of unique reflections | 58848 | 44633 | 51056 |
| Multiplicity | 2.4 (2.0) | 3.0 (2.7) | 2.5 (1.8) |
| Completeness (%) | 94.6 (85.0) | 94.1 (82.5) | 94.6 (84.9) |
| I/(I) | 27.2 (12.2) | 38.73 (10.30) | 20.4 (4.6) |
| R merge † (%) | 3.2 (6.0) | 2.8 (10.6) | 4.7 (17.2) |
| Wilson B factor (2) | 34.9 | 44.3 | 47.7 |
| Weight matrix in REFMAC5 | 0.05 | 0.04 | 0.06 |
| FOM | 0.826 | 0.804 | 0.804 |
| R factor/R free (%) | 22.11/24.00 | 20.70/26.32 | 19.96/25.23 |
| R.m.s. bond deviation () | 0.0072 | 0.0069 | 0.0083 |
| R.m.s. angle deviation () | 1.2138 | 1.1374 | 1.3820 |
| Ramachandran plot, residues in (%) | |||
| Most favoured regions | 91.2 | 90.7 | 90.6 |
| Additional allowed regions | 8.0 | 8.3 | 8.8 |
| Generously allowed regions | 0.8 | 0.8 | 0.6 |
| Disallowed regions | 0.0 | 0.2 | 0.0 |
| PDB code | 4pff | 4pfn | 4oyt |
†
R
merge = 
, where Ii(hkl) is the intensity of the ith measurement of an equivalent reflection with indices hkl and I(hkl) is the mean intensity of Ii(hkl) for all i measurements.