TABLE 1.
Data statistics of the NccX structure determination
FOM, figure of merit; r.m.s.d., root mean square deviation.
| Data collection | |
| Beamline | SOLEIL (Proxima-1) |
| Space group | P43212 |
| Cell (Å) | a = 53.8; c = 300.0 |
| λ (Å) | 1.28202 |
| ϕtotal (Δϕ) (°) | 360 (0.2) |
| Resolution (Å)a | 40-3.12 (3.20-3.12) |
| Total reflections | 203,269 (14,974) |
| Unique reflections | 14,994 (1,114) |
| Completeness | 100.0 (100.0) |
| Rmeas (%) | 6.6 (476.7) |
| I/σ(I) | 18.3 (0.62) |
| CC (1/2)b | 0.999 (0.721) |
| Wilson B (Å2) | 132.1 |
| Phasing | |
| Anom. corr. (%)c | 74 (3.8) |
| FOM | 0.36 |
| Refinement statistics | |
| Non-hydrogen protein atoms | 2,290 |
| Resolution (Å)a | 25-3.12 (3.49-3.12) |
| Reflections (total) | 8,604 |
| Reflections (working set) | 8,174 |
| Reflections (free set, 5%) | 430 |
| Rwork/Rfree (%) | 25.1/26/4 (28.2/29.5) |
| B (Å2) | 164.5 |
| Model geometry | |
| r.m.s.d. | |
| Bonds (Å) | 0.009 |
| Angle (°) | 1.04 |
| Clash scored | 2.41 |
| No. of Ramachandran outlier (%)e | 2 (0.7) |
| Molprobity scored | 1.68 |
a Values in parentheses refer to the outer resolution shell.
b See Ref. 23.
c Mean correlation factor between two randomly chosen subsets of anomalous intensity differences. In parentheses, resolution in Å at which anomalous correlation drops below 30%.
d According to Ref. 24.
e Percentage with respect to the total number of residues in the NccX model is given in parentheses.