TABLE 2.

Data collection and refinement statistics for PBP4-antibiotic complexes

ParameterValue or description
Ampicillin complex (3HUN)Cefotaxime complex (3HUM)
Data collection statistics
    Space groupP212121 P212121
    Wavelength (Å)1.28180.9791
    Cell parameters (Å) a = 90.81, b = 98.48, c = 99.41 a = 89.15, b = 97.97, c = 98.0 7
    Resolution limits (Å)a 34.99-2.0 (2.11-2.0)39.34-2.3 (2.42-2.3)
    Rmerge (%)b 8.8 (47.2)8.2 (49.1)
    No. of reflections450,193 (61,552)270,278 (39,031)
    No. of unique reflections60,831 (8,756)38,899 (5,601)
    Completeness99.9 (99.8)100 (100)
    <I>/σ<I>16.7 (4.1)16.5 (4.0)
    Multiplicity7.4 (7.0)6.9 (7.0)
Refinement statistics
    Rwork c 0.20370.2024
    Rfree d 0.25070.2649
Ramachandran statistics
    Most favored (%)89.086.9
    Additionally allowed (%)9.912.0
    Generously allowed (%)1.10.9
    Disallowed regions (%)00.2
  • a Values for outer shells are given in parentheses.

  • b Rmerge = Σ j |<I> − Ij |/Σ<I>, where Ij is the intensity of the jth reflection and <I> is the average intensity.

  • c Rwork = Σhkl|Fo − Fc|/Σhkl|Fo|.

  • d Rfree was calculated as for Rcryst, but with 5% of the data excluded from the refinement calculation.