Table 1.
Statistics for data collection, processing, and refinement
| Data seta | Inflection | Peak |
| Wavelength (Å) | 0.97957 | 0.97941 |
| Resolution limits (last shell, Å) | 40.0–1.80 (1.87–1.80) | 40.0–1.80 (1.87–1.80) |
| I/σ(I) after merging | 17.7 | 18.9 |
| Completeness (%) | 88.7 (71.1) | 89.2 (74.3) |
| Rsymb | 0.063 (0.546) | 0.064 (0.566) |
| No. of reflections | 380533 | 377803 |
| No. of unique reflections | 56459 | 56361 |
| Rwork (# reflections)c | 0.217 (1024 05) | |
| Rfree (# reflections)d | 0.246 (5518) | |
| r.m.s.d. bonds (Å) | 0.008 | |
| r.m.s.d. bond angles (°) | 1.26 | |
| Number of atoms (B-factor [Å2]) | ||
| Overall protein atoms | 4785 (28.5) | |
| Main chain | 2472 (26.7) | |
| Side chains | 2313 (30.3) | |
| Waters | 454 (34.9) | |
| Sulfate groups | 10 (61.1) |
a Diffraction data were collected with 1° oscillations at a crystal to detector distance of 170 mm, with a total of 360 frames for the inflection point and 354 frames for the peak datasets, respectively.
bRsym = ∑h∑i|(I(h,i) − 〈I(h)〉|/∑h∑iI(h,i), where I(h,i) is the intensity of the ith measurement of h, and 〈I(h)〉 is the corresponding mean value of h over all i measurements of h, with the summation being over all measurements.
cRwork = ∑|Fobs − Fcalc|/∑Fobs.
dRfree = Rwork, but for a subset of 5518 reflections not included in refinement.