Table II.
Statistics for crystallographic data collection and refinement
| PALcc | PALcc-substrate† | |
|---|---|---|
| Space group | P212121 | P212121 |
| a (Å) | 52.2 | 51.9 |
| b (Å) | 75.1 | 75.1 |
| c (Å) | 97.5 | 97.0 |
| Data collection | ||
| Source | X4A | APS |
| Wavelength (Å) | 1.28241 | 1.00724 |
| Resolution (Å) | 39 – 2.35 | 59 – 2.50 |
| Observed reflections | 187,201 | 90,551 |
| Unique reflections | 16,524 | 13,347 |
| Redundancy | 11.3 (7.9) | 6.8 (5.7) |
| Completeness (%) | 99.7 (96.9) | 99.6 (98.9) |
| Signal [I/σ(I)] | 60.9 (4.2) | 23.5 (2.7) |
| Rsym | 0.06 (0.49) | 0.075 (0.48) |
| Refinement | ||
| Rwork | 0.20 | 0.21 |
| Rfree | 0.26 | 0.26 |
| Stereochemistry | ||
| R.M.S. bond lengths (Å) | 0.008 | 0.008 |
| R.M.S. angles (°) | 1.25 | 1.25 |
| B-factor | ||
| Protein | 54.7 | 44.9 |
| Zn | 61.7 | - |
| Hg (active site) | - | 69.8 |
| Ca | 49.8 | 43.0 |
| Fe (contact site) | 49.0* | - |
| Hg (contact site) | - | 62.2* |
| Acetate | 60.0 | - |
| Substrate†† | - | 48.7 |
| Glycerol | 57.4 | - |
| Water | 56.6 | 43.9 |
| Model composition | ||
| Amino acids (atoms) | 329 (2,660) | 329 (2,660) |
| Metals | 3 | 3 |
| Acetate | 1 (4) | - |
| Substrate† | - | 1 (14) |
| Glycerol | 2 (12) | - |
| Water | 149 | 118 |
Data collection statistics given in parentheses are for the highest resolution shell.
*
Occupancy: Fe=0.7, Hg=0.35;
†
Substrate: α-hydroxyhippuric acid (HydHipA)