TABLE 1.
Data collection and refinement statistics
| Type of data | Space group P4332 | ||
|---|---|---|---|
| Crystallographic | |||
| Unit cell parameters | |||
| a = b = c (Å) | 120.49 | ||
| α = β = γ (°) | 90.0 | ||
| Data collection (SeMet MAD) | Inflection | Peak | Remote |
| Wavelength | 0.9790 | 0.9787 | 0.9562 |
| Resolution range (Å)a | 20-3.00 (3.11-3.00) | 20-3.00 (3.11-3.00) | 20-2.70 (2.81-2.70) |
| No. of observations | 84,316 | 84,241 | 139,831 |
| No. of unique reflections observed/no. of possible unique reflections | 11,008/11,290 | 11,002/11,290 | 15,117/15,472 |
| Redundancy | 7.65 | 7.65 | 9.24 |
| Data coverage (%) | 97.5 (99.4) | 97.3 (99.4) | 97.7 (98.9) |
| Average I/sigma I | 33.2 (5.8) | 31.9 (5.74) | 41.0 (6.9) |
| Rsym (%)b | 5.6 (25.4) | 5.7 (28.3) | 5.0 (16.7) |
| Refinement | |||
| Resolution range (Å)a | 14-2.7 | ||
| Rcryst (%)/Rfree (%)c | 0.192/0.259 | ||
| Coordinate errord | 0.263 | ||
| Real space CCe | 0.920 | ||
| RMSD from ideality | |||
| Bond lengths (Å) | 0.019 | ||
| Bond angles (°) | 1.924 | ||
| Ramachandran plot (% amino acids in region)f | |||
| Most favored | 91.6 | ||
| Additionally allowed | 7.2 | ||
| Generously allowed | 1.2 | ||
| Average B value (A2) | 29.46 | ||
a
Numbers in parentheses refer to the highest resolution shell.
b
Rsym = 100*ΣhΣi|Ii (h) − <I (h) >|/ΣhI (h) where Ii (h) is the ith measurement of the h reflection and <I (h)> is the average value of the reflection intensity.
c
Rcryst = Σ||Fo| − Fc||/ΣFo| where Fo and Fc are the structure factor amplitudes from the data and the model, respectively. Rfree is Rcryst with 5% of test set structure factors.
d
Based on maximum likelihood.
e
Correlation coefficient (CC) is between the model and 2mFo-DFc density map.
f
Calculated by using PROCHECK (14).