Table 1:
Data collection and processing statistics
| SeMet | |
|---|---|
| Data Collection | |
| Beamline | ID-F, LS-CAT, APS |
| Wavelength (Å) | 0.9787 |
| Space group | P41212 |
| Cell dimensions | 70.91 |
| a,b,c (Å) | 70.91 |
| 133.64 | |
| α,β,γ (°) | 90.0 |
| 90.0 | |
| 90.0 | |
| Resolution (Å) | 48.6−2.55 |
| (2.69−2.55)a | |
| Total observations | 116859(16000) |
| Unique reflections | 11231 (1571) |
| Completeness (%)a | 96.6 (95.8) |
| Wilson B-factor (Å2) | 48.2 |
| Rmerge (%)b | 7.3 (72.9) |
| I/σ(I)a | 19.5 (3.3) |
| CC1/2 | 1.0 (0.88) |
| Multiplicity | 10.4 (10.2) |
| Anomalous completeness | 97.5 (96.6) |
| Anomalous multiplicity | 5.6 (5.4) |
| Refinement | |
| Resolution (Å) | 40.2−2.55 |
| No. reflections | 11261 |
| Rwork/Rfree (%)c | 21.1/24.4 |
| No. of atoms | |
| Protein | 2013 |
| Water | 77 |
| B factors | |
| Protein | 46.0 |
| Water | 41.7 |
| No. of protein residues | 247 |
| RMSD bonds (Å) | 0.005 |
| RMSD angles (o) | 0.99 |
| Ramachandran | |
| favored (%) | 98 |
| allowed (%) | 2 |
| outliers (%) | 0 |
| Clashscore | 5.9 |
| PDB code | 5J97 |
a
Values in parentheses are for the highest-resolution shell
b
Rmerge = Ʃhkl Ʃi |Ii(hkl) – <I(hkl)> | /Ʃhkl Ʃi Ii(hkl), where <I(hkl)> is the average intensity of reflection hkl.
c
Rwork = Ʃhkl ||Fobs|−|Fcalc|| /Ʃhkl |Fobs|, where Fobs and Fcalc are the observed and calculated structure factors respectively. Rfree is calculated as for Rwork but only use a randomly selected subset of data (6%) which were excluded from refinement.