TABLE I.
Data collection, refinement and geometry statistics
| PGDH-HPAP | PGDH-serine | |
|---|---|---|
| Data collection | ||
| Space group | P6522 | P6522 |
| Unit cell dimensions | a=b=165.6 Å c=218.3Å |
a=b=165.2 Å c=218.9 Å |
| Molecules per ASUa | 2 | 2 |
| Wavelength (Å) | 0.9 | 0.9 |
| Resolution range (Å) | 48 – 2.4 | 46.5 – 2.7 |
| Highest resolution bin (Å) | 2.49 – 2.4 | 2.8 – 2.7 |
| Observed reflections | 1495125 | 1011203 |
| Unique reflections | 69375 | 48518 |
| Completeness (%)c | 100 (100) | 99.2 (99.9) |
| Average redundancyc | 21.6 (22.3) | 20.8 (19.5) |
| I/σ(I)c | 26 (3) | 19.2 (2.8) |
| Rsym c,d | 0.038 (0.3) | 0.037 (0.42) |
| Refinement statistics (REFMAC) | ||
| R value (%)e | 20 | 22 |
| Free R value (5%) | 24 | 26 |
| No. of protein residues | 1052 | 1049 |
| No. of water molecules | 165 | 77 |
| r.m.s.d.b bond length, (Å) | 0.011 | 0.016 |
| r.m.s.d.b bond angles, (°) | 1.42 | 1.75 |
| Ramchandran plot (PROCHECK) | ||
| Most favored region (%) | 819 (90) | 775 (85.4) |
| Additional allowed regions (%) | 89 (9.8) | 130 (14.3) |
| Generously allowed regions (%) | 2 (0.2) | 2 (0.2) |
| Disallowed regions (%) | 0 | 0 |
a
ASU - Asymmetric unit
b
r.m.s.d. - root mean square deviation
c
Values in parenthesis for the highest resolution bin
d
Rsym = Σ|I − <I>| /Σ<I>, where I is the observed intensity, and <I> is the average intensity of multiple observations of symmetry-related reflections.
e
R = Σ ||Fobs|−|Fcalc||/ Σ |Fobs| where Fobs and Fcalc are the observed and calculated structure factors