TABLE 3.
X-ray data collection and crystal structure determination statistics
| Statistic | Results for: |
|
|---|---|---|
| apo Kmr (PDB code 4RWZ) | apo Kmr (NaI) (PDB code 4RX1) | |
| Unmodeled regions (residues) | 185–205, 217–223 (chain A) | 187–190, 218–223 (chain A) |
| 187–205, 215–223 (chain B) | 187–202, 215–223 (chain B) | |
| Space group | P3121 | P3121 |
| Resolution (Å)a | 50–1.80 (1.86–1.80) | 50–2.47 (2.56–2.47) |
| Cell dimensions | ||
| a, b, c (Å) | 89.6, 89.6, 126.2 | 89.5, 89.5, 127.9 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 |
| Wavelength (Å) | 1.000 | 1.542 |
| Rmergeb | 0.08 (0.698) | 0.098 (0.259) |
| I/σI | 13.0 (2.5) | 13.6 (12.7) |
| Completeness (%) | 99.7 (97.5) | 99.1 (90.7) |
| Redundancy | 20.5 (10.2) | 23.7 (19.9) |
| Figure of meritc | 0.55 | |
| No. reflections (reflections used) | 54,688 (51,910) | 21,619 (20,514) |
| Rwork/Rfreed | 0.20/0.23 | 0.21/0.25 |
| No. of atoms | 3,130 | 3,297 |
| Protein | 2,967 | 3,133 |
| Water | 163 | 153 |
| B-factors | ||
| Protein | 32.4 | 35.5 |
| Water | 36.1 | 32.7 |
| Ramachandran plot | ||
| Favorable (%) | 98.7 | 95.8 |
| Outliers (%) | 0 | 0 |
| RMSe deviations | ||
| Bond lengths (Å) | 0.017 | 0.011 |
| Bond angles (°) | 1.65 | 1.40 |
a
Values in parentheses are for the highest resolution shell.
b
Rmerge = Σhkl Σi|Ii (hkl) − 〈I(hkl)〉|/Σhkl Σi Ii(hkl).
c
Figure of merit (FoM), m = cos(α − αbest).
d
Rwork = Σhkl|Fo (hkl) − Fc (hkl)|/Σhkl|Fo (hkl), where Fo and Fc are observed and calculated structure factors, respectively. Rfree applies to the 5% of reflections chosen at random to constitute the test set.
e
RMS, root mean square.