Table 1.
Data collection and refinement statistics
| BsGpsB5-64:BsPBP11-17 | BsGpsB5-64Lys32Glu:LmPBPA11-15 | Unbound SpGpsB4-63 | SpGpsB4-63:PBP2a27-40 | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P 21 21 21 | P 1 21 1 | P 1 21 1 | C 1 2 1 |
| a, b, c (Å) | 31.5, 53.8, 85.9 | 26.6, 31.4, 81.0 | 39.1, 54.5, 61.6 | 83.1, 26.4, 65.9 |
| α, β, γ (°) | 90, 90, 90 | 90, 92.4, 90 | 90, 106.1, 90 | 90, 106.4, 90 |
| Resolution (Å) | 45.57–1.95 (2.00–1.95)a | 31.42–1.60 (1.63–1.60)a | 27.22–1.90 (1.94–1.90)a | 39.85–1.80 (1.84–1.80)a |
| Rpim | 0.059 (0.473) | 0.044 (0.386) | 0.041 (0.311) | 0.051 (0.269) |
| CC (1/2) (%) | 99.4 (72.0) | 99.7 (74.3) | 99.8 (78.0) | 97.6 (88.3) |
| I/σI | 8.8 (2.1) | 8.4 (1.8) | 13.9 (4.0) | 9.0 (2.2) |
| Completeness (%) | 100.0 (100.0) | 99.8 (99.9) | 100 (100) | 99.8 (99.9) |
| No. of observations | 78,385 (5459) | 63,406 (3019) | 497,944 (28,050) | 46,904 (2454) |
| No. of unique reflections | 11,206 (768) | 17,944 (902) | 19,776 (1353) | 13,052 (763) |
| Redundancy | 7.0 (7.1) | 3.5 (3.3) | 25.2 (20.7) | 3.6 (3.2) |
| Refinement | ||||
| Resolution (Å) | 45.57–1.95 | 29.29–1.60 | 26.01–1.90 | 39.85–1.80 |
| No. of reflections | 11,162 | 17,912 | 19,738 | 13,007 |
| Rwork/Rfree | 0.187/0.214 | 0.173/0.204 | 0.188/0.249 | 0.178/0.225 |
| No. of atoms | ||||
| Protein | 951 | 986 | 1919 | 999 |
| Peptide | 94 | 20 | — | 220 |
| Ligand/ion | 1 | 5/8 | — | 30/1 |
| Water | 48 | 106 | 260 | 87 |
| B-factors (Å2) | ||||
| Protein | 34.0 | 25.2 | 24.8 | 18.7 |
| Peptide | 39.3 | 36.0 | — | 32.5 |
| Ligand/ion | 23.7 | 30.9/36.5 | — | 57.9/12.1 |
| Water | 36.4 | 35.6 | 30.6 | 28.1 |
| R.m.s. deviations | ||||
| Bonds (Å) | 0.006 | 0.016 | 0.017 | 0.015 |
| Angles (°) | 0.673 | 1.372 | 1.399 | 1.393 |
aValues in parentheses refer to the highest resolution shell