TABLE 1.
Data collection and refinement statistics
Numbers in parentheses refer to the highest resolution shells. Data sets from only one crystal were used for determination of each structure.
| Crystal structure | CNL-LAC/7.1 | CNL-LAC/4.4 | CNL-LDN |
|---|---|---|---|
| Data collection | |||
| Protein Data Bank code | 3NBD | 3NBC | 3NBE |
| Crystallization conditions | 0.085 m HEPES, pH 7.1 | 0.1 m sodium acetate, pH 4.4 | 0.085 m HEPES, pH 7.1 |
| 1.7% PEG 400 | 29% PEG 550 MME | 1.7% PEG 400 | |
| 2.0 m AmSO4 | 2.0 m AmSO4 | ||
| 19% glycerol | 19% glycerol | ||
| Space group cell dimensions | P212121 | P212121 | P212121 |
| a, b, c | 34.12, 85.08, 97.63 Å | 54.79, 50.90, 112.41 Å | 41.89, 80.96, 95.78 Å |
| α, β, γ | 90, 90, 90° | 90, 90, 90° | 90, 90, 90° |
| Resolution | 23.0 to 1.15 Å | 50.0 to 1.01 Å | 50.0 to 1.85 Å |
| Rmerge | 6.0% (32.6%) | 4.6% (40.3%) | 8.3% (35.2%) |
| I/σI | 11.5 (3.3) | 17.5 (3.5) | 13.6 (2.0) |
| Completeness | 98.3% (65.6%) | 98.4% (94.8%) | 96.5% (48.6%) |
| Redundancy | 8.5 (3.0) | 8.6 (3.0) | 7.5 (1.8) |
| Refinement | |||
| Resolution | 23.0 to 1.15 Å | 27.9 to 1.01 Å | 16.5 to 1.86 Å |
| No. of reflections (work/free) | 122,034/6458 | 168,717/8906 | 26,123/1396 |
| Rwork/Rfree | 14.2/16.0 | 15.7/17.2 | 17.8/21.9 |
| B factors | |||
| Protein | 12.6 | 12.3 | 13.0 |
| Water | 28.9 | 28.1 | 36.5 |
| Ligand | 31.3 | 14.4 | 31.2 |
| No. of atoms | |||
| Protein | 2238 | 2238 | 2238 |
| Water | 528 | 596 | 384 |
| Ligand | 48 | 24 | 68 |
| Root mean square deviation | |||
| Bond lengths | 0.050 Å | 0.051 Å | 0.025 Å |
| Bond angles | 2.23° | 2.105° | 2.19° |