Table 1.
X-Ray Data Collection and Refinement Statistics of the Wss1 Structure from S. pombe
| Sp_Wss1b (17–151) Anomalous | Sp_Wss1b (17–151) | Sp_Wss1b (17–151) E112Q | |
|---|---|---|---|
| Crystal Parameters | |||
| Space group | P212121 | P212121 | P21 |
| Cell constants | a = 40.1 Å | a = 40.3 Å | a = 41.2 Å |
| b = 41.4 Å | b = 41.3 Å | b = 57.3 Å | |
| c = 68.3 Å | c = 68.5 Å | c = 50.6 Å | |
| β = 113.0 | |||
| Wss1b/AUa | 1 | 1 | 1 |
| Data Collection | |||
| Beam line | X06DA, SLS | X06DA, SLS | X06DA, SLS |
| Wavelength (Å) | 1.4854 | 0.8 | 1.0 |
| Resolution range (Å)b | 30–1.8 (1.9–1.8) | 30–1.0 (1.1–1.0) | 30–1.75 (1.85–1.75) |
| Number of observations | 75,642 | 545,122 | 72,610 |
| Number of unique reflectionsc | 15,941d | 61,720e | 20,977e |
| Completeness (%)b | 95.2 (92.4) | 98.7 (99.7) | 95.3 (94.6) |
| Rmerge (%)b,f | 4.6 (23.6) | 5.9 (39.8) | 4.1 (43.1) |
| I/σ (I)b | 18.7 (5.1) | 21.0 (4.9) | 14.1 (2.7) |
| Refinement (REFMAC5) | |||
| Resolution range (Å) | 15.0–1.0 | 15.0–1.75 | |
| Number of refl. working set | 58,634 | 19,928 | |
| Number of refl. test set | 3,086 | 1,049 | |
| Number of non-hydrogen | 1,209 | 2,058 | |
| Number of of Ni2+ | 1 | 2 | |
| Solvent/ions | 225 | 145 | |
| Rwork/Rfree (%)g | 0.143/0.168 | 0.173/0.195 | |
| RMSD bond (Å)/(°)h | 0.009/1.4 | 0.005/1.0 | |
| Average B-factor (Å2) | 11.7 | 39.9 | |
| Ramachandran plot (%)i | 99.1/0.9/0.0 | 97.7/2.3/0.0 | |
| PDB accession code | 5JIG | 5LN5 | |
Refl., reflections.
Asymmetric unit.
The values in parentheses for resolution range, completeness, Rmerge, and I/σ (I) correspond to the highest resolution shell.
Data reduction was carried out with XDS and from a single crystal.
Friedel pairs were treated as individual reflections.
Friedel pairs were treated as identical reflections.
Rmerge(I) = ΣhklΣj | I(hkl)j - < I(hkl) > | / Σhkl Σj I(hkl)j, where I(hkl)j is the jth measurement of the intensity of reflection hkl and < I(hkl) > is the average intensity.
R = Σhkl | |Fobs| - |Fcalc| |/Σhkl |Fobs|, where Rfree is calculated without a sigma cutoff for a randomly chosen 5% of reflections, which were not used for structure refinement, and Rwork is calculated for the remaining reflections.
Deviations from ideal bond lengths/angles (RMSD, root-mean-square deviation).
Number of residues in favored region/allowed region/outlier region.