Table 1.
Data collection and refinement statistics
| IMP-6 | IMP-1 | |
|---|---|---|
| Data collection | ||
| Space group | P212121 | P212121 |
| a (Å) | 49.156 | 49.321 |
| b (Å) | 78.340 | 78.332 |
| c (Å) | 260.225 | 259.945 |
| Resolution range a (Å) | 50.00–1.70 (1.79–1.70) | 50.00–1.94 (2.06–1.94) |
| Observed reflections a | 758,783 (124620) | 497,008 (76149) |
| Unique reflections a | 112,203 (17827) | 75,269 (11934) |
| Completeness a (%) | 100.0 (99.9) | 99.8 (98.9) |
| Redundancy a | 6.76 (6.99) | 6.60 (6.38) |
| Average I/σa | 13.73 (2.46) | 6.89 (1.05) |
| CC1/2 | 0.997 (0.941) | 0.993 (0.937) |
| R merge a , b (%) | 0.069 (0.512) | 0.124 (0.783) |
| Refinement | ||
| Resolution limit (Å) | 48.3–1.70 | 46.1–1.94 |
| R work c /Rfreed | 0.205/0.238 | 0.249/0.292 |
| No. of protein atoms | 6756 | 6764 |
| No. of water molecules | 377 | 128 |
| No. of zinc ions | 8 | 8 |
| RMSD | ||
| Bond length (Å) | 0.010 | 0.075 |
| Bond angle (°) | 1.569 | 1.43 |
| Average B factor (Å2) | ||
| Main chain | 37.5 | 53.0 |
| Side chain | 43.8 | 59.8 |
| Water molecules | 39.0 | 44.9 |
| Ramachandran plot statistics (%) | ||
| Most favoured | 96.5 | 95.7 |
| Allowed | 2.3 | 3.1 |
| Outliers | 1.2 | 1.2 |
a
Values for the highest resolution shells are given in parentheses.
b
R merge = ΣhklΣi|I(hkl)i-‹I(hkl)›|/ΣhklI(hkl).
c
R work = Σ(Fobs-Fcalc)/Σ(Fobs).
d
R free: crystallographic R-factor based on 5% of the data withheld from the refinement for cross-validation.