Table 1.
X-ray data collection, processing, and refinement statistics for the ethylamine- and benzylamine-HPAO-1 complexes.
| Data collection and processing statistics | ||
| substrate | ethylamine | benzylamine |
| beamline | 23-ID, GM/CA-CAT | 23-ID, GM/CA-CAT |
| space group | P21 | P21 |
| unit cell dimensions a × b × c, (Å); β (°) | 104.4, 232.8, 105.1; 96.7 | 104.2, 233.7, 105.1; 96.6 |
| no. of molecules in the unit cell, Z | 3 | 3 |
| resolution (Å)a | 50.00-2.18 (2.22-2.18) | 50.00-2.25 (2.29-2.25) |
| no. of unique reflections | 257,277 | 232,595 |
| completeness (%)a | 100.0 (100.0) | 98.8 (97.7) |
| Rmerge(%)a,b | 0.108 (0.457) | 0.089 (0.324) |
| I/σ(I) | 10.0 (1.7) | 9.8 (1.8) |
| redundancya | 3.8 (3.6) | 4.3 (4.1) |
| Structure refinement statistics | ||
| refinement resolution range (Å)a | 49.0-2.18 (2.24-2.18) | 48.9-2.25 (2.31-2.25) |
| no. of reflections in the working seta | 244,276 (16,892) | 220,912 (16,116) |
| no. of reflections in the test seta | 12,922 (875) | 11,654 (793) |
| Rwork(%)a,c | 0.150 (0.243) | 0.169 (0.258) |
| Rfree(%)a,d | 0.201 (0.296) | 0.230 (0.332) |
| rmsd from ideal geometry | ||
| bond lengths (Å) | 0.016 | 0.023 |
| bond angles (°) | 1.59 | 1.95 |
| Ramachadran plot | ||
| energetically favored regions (%) | 95.2 | 94.6 |
| allowed regions (%) | 4.2 | 4.7 |
| outliers (%) | 0.6 | 0.7 |
| Overall average B factor (Å2) | 33.3 | 22.6 |
| Cruickshank’s DPI (Å) | 0.19 | 0.23 |
a
Numbers in parentheses refer to the highest-resolution shell.
b
Rmerge =Σhkl Σi|Ihkl,i - 〈Ihkl〉|/ΣhklΣi Ihkl,i, where I is the observed intensity and 〈I〉 is the average intensity for multiple measurements.
c
Rwork = Σ||Fo/-|Fc||/Σ|Fo|, where |Fo| is the observed structure factor amplitude and |Fc| is the calculated structure factor amplitude for 95% of the data used in refinement.
d
Rfree based on 5% of the data excluded from refinement.