TABLE 1.
Data collection and refinement statistics
| Data set | Uncomplexed PBP 2X | PBP 2X-cefditoren complex |
|---|---|---|
| Space group | P21212 | P21212 |
| Unit cell parameters | ||
| a (Å) | 106.88 | 107.74 |
| b (Å) | 171.71 | 171.20 |
| c (Å) | 89.36 | 89.15 |
| Resolution (Å) | 2.85 (2.95-2.85)a | 2.60 (2.69-2.60) |
| Total no. of reflections | 220,996 | 196,510 |
| No. of unique reflections | 39,032 | 46,229 |
| Completeness (%) | 99.8 (99.8) | 89.9 (90.5) |
| Redundancy | 5.7 (5.5) | 4.3 (4.0) |
| Rmergeb (%) | 6.1 (23.2) | 5.4 (21.5) |
| <I/σ(I)>c | 17.1 (5.7) | 16.7 (5.5) |
| Refinement | ||
| Total no. of atoms | 9,852 | 9,617 |
| Rcrystd (%) | 22.4 | 22.1 |
| Rfreee (%) | 28.6 | 26.7 |
| RMSD from ideal | ||
| Bond lengths (Å) | 0.007 | 0.007 |
| Bond angles (degrees) | 1.1 | 1.0 |
| Avg B valuesf (Å2) | 66.6 | 46.4 |
| Ramachandran plot | ||
| Most favored (%) | 87.7 | 89.6 |
| Additional allowed (%) | 11.9 | 10.2 |
| Generously allowed (%) | 0.4 | 0.0 |
| Disallowed (%) | 0.1 | 0.2 |
a
Values in parentheses are for the highest-resolution shell.
b
, where I is the observed intensity and <I> is the average intensity for multiple observations.
c
Average of the diffraction intensities divided by their standard deviations.
d
, where |Fo| and |Fc| are the observed and calculated structure factor amplitudes for reflection hkl, respectively.
e
Rfree is the same as Rcryst for a random 5% of reflections excluded from refinement.
f
Average of the isotropic temperature factors.