Table I. Data Collection, Phasing, and Refinement Statistics.
| Data collection | |||
|---|---|---|---|
| X-ray source | APS SER-CAT BM-22 | ||
| Space Group | C2221 | ||
| Unit cell: a,b,c (Å); α, β, γ (°) | 40.8, 139.8, 126.5; 90, 90, 90 | ||
| Peak | Inflection | Remote | |
| Wavelength (Å) | 0.97835 | 0.97873 | 0.97126 |
| Resolution (Å) (highest shell) | 50.0-2.39 (2.49-2.39) | 50.0-2.40 (2.49-2.40) | 50.0-2.50 (2.59-2.50) |
| Rsym | 8.8 (27.6) | 9.6 (42.5) | 9.6 (41.9) |
| I/σ | 28.6 (5.4) | 22.9 (3.7) | 13.9 (2.3) |
| Completeness (%) | 97.5 (89.4) | 98.8 (92.9) | 96.6 (81.3) |
| Redundancy | 6.9 (6.10) | 3.7 (3.2) | 6.8 (6.0) |
| Phasing | |||
| Mean Figure of Merit | |||
| Sharp-Centric | 0.301 | ||
| Sharp-Acentric | 0.184 | ||
| Solomon & DM | 0.804 | ||
| Refinement | |||
| Resolution (Å) | 50.0-2.4 | ||
| No. reflections | 24509 | ||
| Rwork | 0.220 | ||
| Rfree | 0.263 | ||
| Molecules per asymmetric unit (AU) | 2 | ||
| No. of amino acids per AU | 307 | ||
| No. of waters per AU | 130 | ||
| No. of sulfates per AU | 10 | ||
| B-factors | |||
| Protein | 36.0 | ||
| Sulfates | 90.6 | ||
| Water | 38.1 | ||
| R.M.S. deviations | |||
| Bond lengths (Å) | 0.008 | ||
| Bond angles (°) | 1.4 | ||
| Ramachandran (%) | |||
| Favored | 96.4 | ||
| Outliers | 0 | ||
Rsym=Σ|I-Imean|/ΣI where I is the observed intensity and Imean is the average intensity of several symmetry related observations.
Rwork=Σ|Fo-Fc|/ΣFo where Fo and Fc are the observed and calculated structure factors, respectively.
Rfree=calculated as above for 5% of data not used in any step of refinement.