Table 1 X-ray data-collection and structure refinement statistics.
From: Structural studies of the mechanism for biosensing antibiotics in a fluorescein-labeled β-lactamase
E166Cf | E166Cf+cefotaxime | |
|---|---|---|
PDB code | 3M2J | 3M2K |
Data collection | ||
Space group | P 21 | P 21 |
Unit cell parameters (Å) | ||
a | 43.3 | 43.5 |
b | 92.3 | 91.4 |
c | 66.3 | 66.1 |
β | 104.82 | 104.52 |
Resolution range (Å) | 52-2.15 (2.24-2.15) | 45-2.80 (2.95-2.80) |
No. of total reflections | 79750 | 40611 |
No. of unique reflections | 29537 | 12412 |
I/σ | 7.1 (2.7) | 6.3 (2.4) |
Completeness (%) | 97.0 (99.5) | 99.8 (99.9) |
Rmerge (%) | 9.7 (27.1) | 11.8 (32.0) |
Structure refinement | ||
Resolution (Å) | 50.0-2.20 | 45.0-2.80 |
Rcryst/Rfree (%) | 20.0/23.2 | 21.2/27.7 |
r.m.s.d. bonds (Å)/angles (°) | 0.018/1.784 | 0.010/1.672 |
No. of reflections | ||
Working set | 24217 | 11749 |
Test set | 1291 | 647 |
No. of atoms | ||
Protein atoms | 4011 | 3706 |
Water molecules | 254 | 29 |
Average B-factor (Å2) | ||
Main chain | 24.7 | 16.96 |
Ligand molecules | 48.4 | 42.46 |
Water | 32.7 | 10.7 |