Table 1.
Data collection, phasing and refinement statistics
| Native YaeT21:410 | Se-Met YaeT21:359 | |||
|---|---|---|---|---|
| Data Collection Statistics | ||||
| Space Group | P3121 | P3121 | ||
| Cell Parameters: | ||||
| a=b (Å) | 92.51 | 92.36 | ||
| c (Å) | 142.43 | 142.13 | ||
| α=β (°) | 90.00 | 90.00 | ||
| γ (°) | 120.0 | 120.0 | ||
| Peak | Inflection | Remote | ||
|
|
||||
| Wavelength (Å) | 1.00 | 0.9796 | 0.9797 | 0.9643 |
| Resolution (Å)a | 50.0-3.3 (3.42-3.3) | 50.0-3.3 (3.42-3.3) | 50.0-3.3 (3.42-3.3) | 50.0-3.3 (3.42-3.3) |
| Rsymb (%) | 5.6 (42.4) | 9.7 (44.2) | 9.6 (42.7) | 9.7 (44.1) |
| I / σ | 20.6 (2.3) | 14.5 (2.0) | 14.3 (2.1) | 14.0 (2.1) |
| Data Completeness (%) | 99.6 (99.9) | 99.4 (95.9) | 99.4 (95.9) | 99.5 (97.1) |
| Redundancy | 3.5 (3.6) | 4.0 (3.3) | 4.0 (3.3) | 4.0 (3.3) |
| Phasing | ||||
| R.m.s. FH/εc | 0.8 | 0.6 | 0.8 | |
| FOM before DMd | 0.39 (0.18) | |||
| FOM after DM | 0.64 (0.26) | |||
| Refinement Statistics | ||||
| Resolution (Å) | 47.5 – 3.3 (3.45 – 3.3) | |||
| No. reflections | 11004 | |||
| No. atoms | 2514 | |||
| Rwork | 26.7 (36.7) | |||
| Rfreee | 29.5 (42.1) | |||
| Mean B-value (Å2) | 95.5 | |||
| RMS dev. bonds (Å) | 0.009 | |||
| RMS dev. angles (°) | 1.4 | |||
| Ramachandran statistics: | ||||
| Residues in favored region (%) | 67.4 | |||
| Residues in allowed region (%) | 32.6 | |||
Values in parentheses are for the highest-resolution shell.
Rsym=ΣhΣi |(Ii(h)-< I(h)>|/ΣhΣI Ii(h), where Ii(h) is the I-th measurement of reflection h, and <I(h)> is the weighted mean of all measurements of h. Bijvoet measurements were treated independently for the MAD phasing data sets.
R.m.s FH/εc = (1/n Σ FH2)1/2 / (1/n Σ ε2)1/2 where FH is the structure factor amplitude for anomalous scatterers and ε is the lack of closure expression for each wavelength in the MAD dataset.
FOM before DM indicates the Figure Of Merit before Density Modification
Rwork = Σ|Fobs-Fcalc|/ΣFobs Where Fobs = observed structure factor amplitude and Fcalc = structure factor calculated from model. Rfree is computed in the same manner as Rcryst, using the test set of reflections.