TABLE 1.
Data collection and refinement statistics
| Native | Selenomethioninea | |
|---|---|---|
| Wavelength (Å) | 0.9795 | 0.9792 |
| Space group | P212121 | P212121 |
| Unit cell (Å) | a = 53.5, b = 82.5, c = 90.6 | a = 53.4, b = 82.3, c = 90.6 |
| Resolution (Å)b | 50-1.21 (1.25-1.21) | 50-1.86 (1.93-1.86) |
| Rsymb,c | 0.066 (0.258) | 0.060 (0.226) |
| Completeness (%)b | 90.6 (54.3) | 95.0 (58.7) |
| Unique reflections | 111,465 | 61,353 |
| Redundancyb | 13.9 (3.2) | 6.9 (3.8) |
| I/σb | 35.7 (3.4) | 27.8 (5.1) |
|
| ||
| Refinement statistics | ||
| Resolution range (Å) | 50–1.21 | |
| Rcryst(%)d | 16.8 | |
| Rfree(%)d | 19.5 | |
| No. nonhydrogen atoms | ||
| Protein | 3183 | |
| Water | 680 | |
| PEG | 23 | |
| Average B-factors (Å2) | ||
| Protein | 15.0 | |
| Water | 32.0 | |
| PEG | 44.2 | |
| Root mean squared deviation bond length (Å) | 0.006 | |
| Root mean squared deviation bond angle (°) | 1.209 | |
| Ramachandran plot (% residues) | ||
| Most favored | 91.6 | |
| Additionally allowed | 8.4 | |
| Generously allowed | 0 | |
| Disallowed | 0 | |
a
For this data set, Bijovet pairs were not merged during data processing.
b
The values in parentheses indicate the highest resolution bin.
c
Rsym = (ΣiΣhkl|Ii(hkl) − <I(hkl)>|)/ Σhkl <I(hkl)>, where Ii(hkl) is the intensity of the ith measured reflection, and <I(hkl)> is the mean intensity for the reflection with the miller index (hkl).
d
Rcryst = (Σhkl‖Fobs(hkl)| − |Fcalc(hkl)‖)/Σhkl|Fobs(hkl)|; Rfree is calculated identically, using 5% of reflections omitted from refinement.