Table 2. Data and refinement statistics.
| Data statistics | HA-Fab0587 | ||
| Wavelength (Å) | 1,0000 | ||
| Number of reflections(unique reflections) | 230,693 (51,527) | ||
| Resolution range (Å) | 50.0∼3.1 (3.2∼3.1) | ||
| Completeness (%) | 94.4 (90.0) | ||
| Rmerge (%)* | 18.8 (52.0) | ||
| I/sigma | 6.4 (2.2) | ||
| Space group | P21 | ||
| Unit cell parameters | a = 27.7 Å, b = 237.9 Å, c = 94.3 Å | ||
| α = 90°, β = 110.3°, γ = 90° | |||
| Refinement statistics | |||
| Resolution range (Å) | 40.3∼3.1 | ||
| Number of reflections | 48,932 | ||
| R/Rfree (%)** | 23.8/28.3 | ||
| r.m.s. deviation | |||
| bonds (Å) | 0.013 | ||
| angles (°) | 1.94 | ||
| # of water molecules | 11 | ||
| Average B (Å2) | 22.1 | ||
| Ramachandran statistics (%) *** | |||
| Favoured | 81.1 | ||
| Allowed | 17.4 | ||
| Outlier | 1.5 | ||
*Rmerge = Σ|I - <I>|/Σ<I>, where I and <I> are the measured and averaged intensities of multiple measurements of the same reflection, respectively. The summation is over all the observed reflections.
**R = Σ|F o – F c|/Σ|F o| calculated for all observed data. Rfree = Σ|F o – F c|/Σ|F o| calculated for a specified number of randomly chosen reflections that were excluded from the refinement.
***Calculated using PROCHECK [41].