TABLE 2.
Data collection and structure refinement statistics
| Data set | Free form | Ceftazidime complex |
|---|---|---|
| Data collection | ||
| Source | Photon Factory BL-17A | Photon Factory BL-17A |
| Wavelength (Å) | 0.9800 | 0.9800 |
| Space group | P212121 | P212121 |
| Unit-cell parameters | ||
| Length (Å) | a = 79.7, b = 89.5, c = 104.3, | a = 81.1, b = 89.3, c = 104.8, |
| Resolution range (Å) | 45.1–1.35 (1.43–1.35) | 45.2–2.40 (2.55–2.40) |
| No. of observed reflections | 2,207,927 (333,504) | 410,355 (57,630) |
| No. of unique reflections | 163,856 (26,083) | 30,373 (4,823) |
| Multiplicity | 13.5 (12.8) | 13.5 (11.9) |
| Completeness (%) | 99.8 (99.0) | 99.9 (99.4) |
| Rmerge (%)a | 8.1 (88.8) | 13.6 (87.8) |
| 〈I/σ(I)〉 | 17.42 (2.72) | 15.96 (2.96) |
| Refinement | ||
| Resolution (Å) | 39.1–1.35 (1.37–1.35) | 45.2–2.40 (2.48–2.40) |
| Reflection used | 163,761 (5,165) | 30,319 (2,700) |
| Rwork (%)b | 13.9 (22.0) | 18.6 (24.2) |
| Rfree (%)c | 17.7 (25.1) | 23.0 (30.6) |
| No. of non-hydrogen atoms | 7,055 | 5,740 |
| Protein | 5,965 | 5,498 |
| Ligands | 10 | 62 |
| Solvent | 1,080 | 180 |
| RMSD from ideality | ||
| Bond length (Å) | 0.008 | 0.005 |
| Bond angle (°) | 0.940 | 0.742 |
| Average B-factor | 20.4 | 43.3 |
| Protein | 18.1 | 43.4 |
| Ligands | 28.2 | 44.0 |
| Solvent | 33.0 | 41.3 |
| Ramachandran plot | ||
| Favored region (%) | 98.46 | 98.43 |
| Allowed region (%) | 1.54 | 1.57 |
| Outlier region (%) | 0.00 | 0.00 |
| Clashscore | 2.46 | 3.19 |
| PDB ID | 8JB7 | 8JB8 |
a
Rmerge = 100 × ∑hkl ∑i | Ii(hkl) − 〈I(hkl)〉 | / Σhkl Σi Ii(hkl), where 〈I(hkl)〉 is the mean value of I(hkl).
b
Rwork = 100 × ∑hkl| |Fo | – |Fc | | / ∑hkl |Fo| where Fo and Fc the observed and calculated structure factors, respectively.
c
Rfree is calculated as for Rwork, but for the test set comprising 5% reflections not used in refinement.