TABLE 2.
X-ray data collection and refinement statistics
Values in parentheses are for highest-resolution shell. r.m.s., root mean square.
| WT, analog I | W116A, analog I | W116F, analog I | WT, analog II | WT, analog III | |
|---|---|---|---|---|---|
| Data collection | |||||
| Space group | F23 | F23 | F23 | F23 | F23 |
| Cell dimensions | a = 170.3, b = 170.3, and c = 170.3 Å; α=90.0, β=90.0, and γ=90.0° | a = 169.4, b = 169.4, and c = 169.4 Å; α=90.0, β=90.0, and γ=90.0° | a = 169.1, b = 169.1, and c = 169.1 Å; α=90.0, β=90.0, and γ=90.0° | a = 168.4, b = 168.4,and c = 168.4 Å; α=90.0, β=90.0, and γ=90.0° | a = 169.3, b = 169.3, and c = 169.3 Å; α=90.0, β=90.0, and γ=90.0° |
| Resolution (Å) | 28.78–2.75 (2.9–2.75) | 42.35–2.7 (2.85–2.7) | 20.66–2.4 (2.53–2.4) | 37.65–3.2 (3.37–3.2) | 29.92–2.9 (3.06–2.9) |
| Rpim | 0.035 (0.48) | 0.028 (0.24) | 0.045 (0.377) | 0.052 (0.198) | 0.077 (1.593) |
| I/σI | 16.2 (1.8) | 24.0 (3.6) | 9.8 (2.0) | 10.1 (2.8) | 7.0 (0.5) |
| Completeness (%) | 99.9 (100.0) | 99.9 (100.0) | 97.4 (89.3) | 99.8 (100.0) | 99.9 (100.0) |
| Redundancy | 12.5 (12.7) | 12.6 (12.7) | 3.5 (2.9) | 13.6 (13.8) | 15.6 (15.7) |
| Refinement | |||||
| Resolution (Å) | 2.75 | 2.7 | 2.4 | 3.2 | 2.9 |
| No. reflections | 10743 | 11182 | 15351 | 6634 | 9030 |
| Rwork/Rfree | 0.212/0.242 | 0.215/0.251 | 0.233/0.264 | 0.220/0.246 | 0.249/0.266 |
| No. atoms | |||||
| Protein | 1158 | 1205 | 1216 | 1162 | 1165 |
| Analog | 87 | 87 | 87 | 36 | 31 |
| Water | 15 | 28 | 22 | 0 | 0 |
| B factors | |||||
| Protein | 56.0 | 34.1 | 59.1 | 64.4 | 57.4 |
| Ligand/ion | 68.8 | 42.7 | 68.9 | 80.2 | 72.6 |
| Water | 55.9 | 34.8 | 59.6 | NA | NA |
| R.m.s. deviations | |||||
| Bond lengths (Å) | 0.011 | 0.013 | 0.008 | 0.005 | 0.006 |
| Bond angles | 1.64° | 1.75° | 1.44° | 1.31° | 1.40° |
| PDB code | 4JCZ | 4JC7 | 4JRZ | 4J7T | 4J7Y |