TABLE 1.
Data collection and refinement statistics for NisI22-C
| Statistic | Se-Met NisI22-Ca |
|---|---|
| Data collection | |
| Space group | P2(1)2(1)2(1) |
| Cell dimensions | |
| a, b, c (Å) | 45.98, 76.86, 76.66 |
| α, β, γ (°) | 90, 90, 90 |
| Resolution (Å) | 30.0–1.9 (1.97–1.9) |
| Rmergeb (%) | 7.4 (32.3) |
| <I/σ (I)> | 11.1 (9.7) |
| Completeness (%) | 98.3 (95.7) |
| Redundancy | 13.2 (12.4) |
| Structure refinement | |
| Resolution (Å) | 30.0–1.9 |
| Reflections, total/test set | 21,483/1,971 |
| Rwork/Rfreec | 17.6/20.9 |
| No. of atoms, protein/sulfate ion/water | 1,604/5/188 |
| RMSDd | |
| Bond lengths (Å) | 0.007 |
| Angles (°) | 1.02 |
| Average B-factors (Å2) for: | |
| Protein | 24.2 |
| Ion | 19.8 |
| Water | 34.5 |
| Ramachandran plots (%) | |
| Favored region | 96.9 |
| Allowed region | 3.1 |
a
The numbers in parentheses are statistics from the highest-resolution shell.
b
Rmerge = Σ |Iobs - Iavg|/Iobs, where Iobs is the observed intensity of individual reflection and Iavg is average over symmetry equivalents.
c
Rwork = Σ ||Fo| − |Fc||/Σ |Fo|, where |Fo| and |Fc| are the observed and calculated structure factor amplitudes, respectively. Rfree was calculated with 9.1% of the data.
d
RMSD, root mean square deviation.