Table 2.
Data collection, phasing and refinement statistics
| Native | Derivative | |
|---|---|---|
| Data collection | ||
| Beamline | ESRF ID14-4 | SLS X06DA (PXIII) |
| Spacegroup | P3 | P3 |
| Unit cell parameters (Å, °) | a = b = 104.50, c = 33.59 | a = b = 104.03, c = 33.56 |
| α = β = 90, γ = 120 | α = β = 90, γ = 120 | |
| Wavelength (Å) | 0.91970 | 0.97942 |
| Resolution limits (Å) | 52.25–1.49 (1.54–1.49)* | 31.45–2.00 (2.06–2.00)* |
| Reflections observed/unique | 607786/64606 | 419456/27271 |
| Completeness (%) | 98.3 (96.3)* | 99.9 (98.9)* |
| Rsym†(%) | 5.6 (36.1)* | 9.4 (75.2)* |
| <I>/<σI> | 26.3 (6.4)* | 24.1 (3.9)* |
| Redundancy | 9.4 (8.8)* | 15.4 (13.9)* |
| SAD phasing | ||
| BAYES-CC | 49.1 ± 18.5 | |
| Se sites found/expected | 5/6 | |
| FOM before solvent flattening and density modification | 0.35 | |
| FOM after solvent flattening and density modification | 0.69 | |
| Refinement | ||
| Resolution limits (Å) | 52.25–1.49 (1.52–1.49)* | |
| Reflections for Rcryst/for Rfree | 59806/4800 | |
| Rcryst‡(%) | 12.4 (20.6)* | |
| Rfree‡(%) | 16.4 (23.0)* | |
| No. of protein atoms/water atoms | 2307/297 | |
| Average B factor protein atoms/water atoms (Å2) | 21.67/35.34 | |
| RMSD bond lengths (Å) | 0.005 | |
| RMSD bond angles (°) | 0.854 | |
| Twin fraction (operator −h, −k, l) | 0.49 | |
| Ramachandran Plot Statistics§ | ||
| Favoured region (%) | 99.3 | |
| Outliers (%) | 0.0 | |
BAYES-CC: Bayesian estimate of the correlation coefficient (CC) between the experimental map and an ideal map, reported as CC * 100 ± 2 standard deviations.
FOM: figure of merit.
RMSD: root mean square deviation.
*
Values in parentheses refer to the highest resolution shell.
†
Rsym = ΣhΣi|Ih,i − <Ih>|/ΣhΣi Ih,i.
‡
Rcryst and Rfree = Σ|Fobs − Fcalc|/Σ Fobs; Rfree calculated for a 7.4% subset of reflections not used in the refinement.
§
Calculated using MOLPROBITY within the PHENIX suite.