Table 1.
Statistics of the data sets collected at APS, beam line 21-ID-F. Numbers in parentheses refer to values for the highest resolution shells.
| Pet protein from E.coli | |
|---|---|
| Wavelength (Å) | 0.9787 |
| Resolution range (Å) | 41.46-2.3 |
| Space group | P212121 |
| Unit Cell length (Å) | 77.76 95.93 164.87 |
| Total Reflections | 1,330,454(166,646) |
| Unique Reflections | 55340(5472) |
| Multiplicity | 25.0(22.0) |
| Completeness (%) | 99.6(99.96) |
| Mean I/σ(I) | 69.28(4.52) |
| CC1/2* | 0.901(0.83) |
| R-work | 0.22(0.287) |
| R-free | 0.263(0.325) |
| Number of atoms | 7591 |
| Water molecules | 543 |
| Protein Residues | 931 |
| RMS* (bonds) Å | 0.008 |
| RMS* (angles) deg | 1.14 |
| Ramachandran* favored (%) | 87 |
| Ramachandran* Outliers (%) | 2.7 |
| Clashscore (MolProbity) | 13.1 |
| Average B-factor# Å2 | 59 |
*
CC1/2 is Pearson's coefficient calculated as described in Karplus & Diederichs[[39]]