TABLE 1.
Data set | Value for indicated complex:f
|
|||
---|---|---|---|---|
PBP 2X-biapenem | PBP 2X-tebipenem | PBP 1A-biapenem | PBP 1A-tebipenem | |
Unit cell parameters | ||||
a (Å) | 106.79 | 107.31 | 185.70 | 185.75 |
b (Å) | 171.91 | 172.06 | 50.67 | 50.28 |
c (Å) | 88.67 | 88.80 | 110.78 | 109.54 |
Data collection statisticsa | ||||
Resolution (Å) | 2.50 (2.58-2.50) | 2.80 (2.90-2.80) | 3.00 (3.11-3.00) | 2.70 (2.80-2.70) |
Total no. of reflections | 282,689 | 231,874 | 73,665 | 131,215 |
No. of unique reflections | 53,714 | 41,099 | 19,127 | 29,074 |
Completeness (%) | 92.7 (90.1) | 99.7 (99.1) | 88.1 (91.5) | 100.0 (99.6) |
Redundancy | 5.3 (4.8) | 5.6 (5.3) | 3.9 (3.6) | 4.5 (4.3) |
Rmergeb (%) | 5.9 (22.8) | 7.0 (24.0) | 13.0 (35.0) | 12.3 (36.4) |
<I/σ(I)>c | 18.9 (5.5) | 14.4 (4.9) | 6.2 (2.8) | 7.2 (2.7) |
Refinement statistics | ||||
Total no. of atoms | 10,016 | 9,786 | 6,362 | 6,398 |
Rcrystd (%) | 23.5 | 22.5 | 22.2 | 22.8 |
Rfreee (%) | 28.1 | 27.4 | 27.6 | 27.1 |
RMSD from ideal | ||||
Bond length (Å) | 0.007 | 0.007 | 0.007 | 0.007 |
Bond angle (°) | 1.0 | 1.0 | 1.0 | 1.0 |
Avg B factor (Å2) | 48.0 | 60.0 | 50.5 | 42.0 |
Ramachandran plot | ||||
Most favored (%) | 88.4 | 87.4 | 87.1 | 89.9 |
Additional allowed (%) | 11.0 | 12.1 | 12.5 | 9.5 |
Generously allowed (%) | 0.2 | 0.5 | 0.4 | 0.6 |
Disallowed (%) | 0.4 | 0.0 | 0.0 | 0.0 |
Values in parentheses are for the shell with the highest resolution.
Rmerge = ΣhklΣi|Ihkl,i − <Ihkl>|/ΣhklΣi<Ihkl>, where Ihkl,i represents the ith measurement of the intensity of the hkl reflection and its symmetry equivalent and <Ihkl> is the average intensity of the hkl reflection.
Averages of the diffraction intensities divided by their standard deviations.
Rcryst = Σhkl‖Fo| − |Fc‖/Σhkl|Fo|, where |Fo| and |Fc| are the observed and calculated structure factor amplitudes, respectively, for reflection hkl.
Rfree is the same as Rcryst for a random 5% of reflections excluded from refinement.
All complexes are in space group P21212.