Table 1. Data collection and refinement statistics.
| Parameters | Native | Hg-soaked |
|---|---|---|
| Source | ALS 8.2.2 | ALS 5.0.1 |
| Wavelength, Å | 1.0000 | 1.0000 |
| Space group | P21 | P21 |
| Cell parameters | a = 71.97, b = 94.22, c = 103.52, β = 95.01° | a = 72.39, b = 94.37, c = 101.65, β = 94.20° |
| Resolution, Å | 50.0–2.40 | 50.0–2.80 |
| (last shell) | (2.50–2.40) | (2.90–2.80) |
| Completeness, % Overall/last shell | 97.1/91.3 | 95.8/97.4 |
| Rsym, % Overall/last shell* | 5.0/31.5 | 5.4/47.8 |
| Reflections Observed/unique | 150,375/53,699 | 140,523/32,596 |
| I/σ | 16.7 (2.1) | 12.9 (2.4) |
| Figure of merit† solve/resolve | 0.27/0.53 | |
| Rfactor, %‡ | 23.7 | |
| Rfree, %§ | 27.9 | |
| No. of atoms Protein/water | 6,828/329 | |
| rms deviation | ||
| Bonds, Å | 0.012 | |
| Angle, ° | 1.26 | |
| Geometry, % | ||
| Most favored | 83.4 | |
| Additionally allowed | 15.4 | |
| Disallowed | 0.3 |
*
Rsym = Σhkl Σj|Ij – 〈I〉|/ΣhklΣjIj, where 〈I〉 is the mean intensity of reflection hkl
†
Figure of merit = |ΣP(α)eiα/ΣP(α)|, where P(α) is the phase probability distribution and α is the phase (50.0–2.8 Å)
‡
Rfactor = Σhkl||Fobs| – |Fcalc||/Σhkl|Fobs|; where Fobs and Fcalc are, respectively, the observed and calculated structure factor amplitude for reflections hkl included in the refinement
§
Rfree is the same as Rfactor but calculated over a randomly selected fraction (10%) of reflection data not included in the refinement