Table 1. Data collection and refinement statistics for the 2ME-modified wild-type PBP 5 and mercury-derivatized PBP 5′.
Numbers in parentheses are for the outer shell of data. HgCN, mercury(II) cyanide. Rmerge is defined as Rmerge=ΣhklΣi |Ii(h k l)−〈I(h k l)〉|/ΣhklΣi Ii(h k l)].
| Structure | 2ME-modified wild type | PBP 5′–HgCN |
|---|---|---|
| Data collection | ||
| Resolution range (Å) | 41.5–2.0 (2.07–2.0) | 25.0–2.5 (2.59–2.5) |
| No. of measured reflections | 74362 | 34123 |
| No. of unique reflections | 26382 | 13482 |
| Completeness (%) | 99.9 (99.8) | 95.6 (88.7) |
| Mean I/σI | 6.1 (2.0) | 11.2 (4.4) |
| Rmerge (%) | 6.5 (30.8) | 7.4 (20.3) |
| Refinement | ||
| Resolution range (Å) | 15.0–2.0 | 15.0–2.5 |
| No. of reflections | 23623 | 13044 |
| No. of protein atoms | 2681 | 2679 |
| No. of solvent molecules | 174 | 46 |
| R.M.S.D. from ideal stereochemistry | ||
| Bond lengths (Å) | 0.009 | 0.011 |
| Bond angles (°) | 1.33 | 1.27 |
| Mean B value (main chain) (Å3) | 31.8 | 29.4 |
| R.M.S.D. in main chain B factors (Å3) | 0.47 | 0.59 |
| Mean B value (side chains) (Å3) | 33.4 | 31.3 |
| R.M.S.D. in side chain B factors (Å3) | 1.26 | 1.46 |
| Mean B value waters (Å3) | 35.6 | 26.4 |
| Crystallographic R factor (%) | 21.9 | 17.4 |
| Rfree (%) | 26.6 | 24.1 |
| Ramachandran plot | ||
| Residues in most favoured region (%) | 91.7 | 90.7 |
| Residues in additionally allowed regions (%) | 8.0 | 8.3 |
| Residues in generously allowed regions (%) | 0.3 | 1.0 |
| Residues in disallowed regions (%) | 0.0 | 0.0 |