TABLE 1.
Statistics for data collection and refinement for E06-HSA and huE06 v1.1-HSA complexes
Values in parentheses represent the corresponding values for the highest resolution shells. r.m.s., root mean square.
| E06-HSA | huE06 v1.1-HSA | |
|---|---|---|
| Wavelength (Å) | 1.000 | 1.000 |
| Resolution range of data (Å) | 30.0–3.04 | 113.7–2.34 |
| Rmergea (%) | 22.2 | 8.6 |
| Completeness (%) | 93.2 | 99.7 |
| Redundancy | 6.4 | 4.6 |
| Total reflections | 170,816 | 144,138 |
| Unique reflections | 25,936 | 31,469 |
| I/σ(I)b | 13.9 (2.3) | 10.7 (1.1) |
| Resolution range of refinement (Å) | 30.0–3.04 | 38.0–2.34 |
| Rworkc (%) | 23.7 (26.2) | 22.1 (27.9) |
| Rfreed (%) | 26.6 (27.0) | 25.9 (31.4) |
| r.m.s. deviations from ideal geometry | ||
| Bonds (Å) | 0.008 | 0.004 |
| Angles (°) | 1.100 | 0.771 |
| Wilson B-value (Å2) | 74.7 | 45.1 |
| Average B-values (Å2) | 89.4 (HSA) | 71.2 (HSA) |
| 68.1 (E06) | 47.8 (huE06 v1.1) | |
| Protein atoms | 9,296 | 4,505 |
| Solvent atoms | 37 | 72 |
a Rmerge = |Ih − Ih|/Ih where Ih is the average intensity over symmetry equivalents.
b I/σ(I) = average I/average σ(I).
c Rwork = ‖Fobs| − |Fcalc‖/bar]Fobs|.
d Rfree is equivalent to Rwork but calculated for a randomly chosen 5% of reflections omitted from the refinement process.