Table 2. Data collection and structure refinement statistics.
| DBL from C. pinensis | L1 MBL from S. maltophilia | |
|---|---|---|
| PDB entry | 7K3M | 7L52 |
| Space group | P212121 | P6422 |
| a, b, c (Å) | 49.41, 69.35, 70.04 | 105.67, 105.67, 99.33 |
| Resolution range (Å)† | 49.28–1.80 (1.83–1.80) | 46.65–1.85 (1.88–1.85) |
| No. of reflections | 23276 (1134) | 28773 (1398) |
| Completeness (%) | 99.99 (99.82) | 99.99 (100.00) |
| Data redundancy | 79.11 (36.99) | 57.37 (29.22) |
| R split (%)‡ | 15.19 (40.49) | 19.75 (36.24) |
| CC 1/2 § | 0.973 (0.732) | 0.942 (0.818) |
| 〈I/σ(I)〉 | 2.81 (0.76) | 4.08 (1.15) |
| Wilson B factor (Å2) | 11.5 | 6.93 |
| Structure determination | ||
| MR initial model (PDB entry) | Complex with avibactam | 6UA1 |
| Refinement | ||
| Resolution range (Å) | 49.28–1.80 (1.88–1.80) | 46.65–1.85 (1.92–1.85) |
| Completeness (%) | 100.0 (95.0) | 100.0 (100.0) |
| No. of reflections | 22940 (2667) | 28496 (2793) |
| R work/R free ¶ (%) | 0.178/0.224 (21.72/22.53) | 17.52/21.67 (22.65/25.99) |
| Protein chains/atoms | 2029 | 1998 |
| Ligand/solvent atoms | 131 | 179 |
| Mean temperature factor (Å2) | 15.62 | 13.42 |
| Coordinate deviations | ||
| R.m.s.d. bonds (Å) | 0.003 | 0.006 |
| R.m.s.d. angles (°) | 0.580 | 0.761 |
| Ramachandran plot†† | ||
| Favored (%) | 96.0 | 96.0 |
| Allowed (%) | 4.0 | 4.0 |
| Outside allowed (%) | 0 | 0 |
†
Values in parentheses correspond to the highest resolution shell.
‡
R split as defined by White et al. (2013 ▸).
§
As defined by Karplus & Diederichs (2012 ▸).
¶
R = Σh|F o|−|F c|/Σh|F o| for all reflections, where F o and F c are observed and calculated structure factors, respectively. R free is calculated analogously for the test reflections, randomly selected and excluded from the refinement.
††
As defined by Molprobity (Davis et al., 2004 ▸).