Table 2.
Data collection and refinement statistics for CT296
| Parameter | Value(s) for: |
|
|---|---|---|
| Apo-CT296 | SeMet-CT296 | |
| Data collection statistics | ||
| Unit cell dimensions a, b, c (Å) | 51.2, 64.0, 46.3 | 50.8, 63.7, 46.3 |
| Space group | P21212 | P21212 |
| Resolution (Å)a | 30.0–1.8 (1.86–1.8) | 63.66–2.5 (2.5–2.5) |
| Wavelength (Å) | 1.000 | 0.979 |
| No. of reflections: | ||
| Observed | 101,642 | 65,969 |
| Unique | 14,832 | 5,585 |
| Mean 〈I/σI〉a | 25.4 (2.3) | 18.0 (6.1) |
| Completeness (%)a | 99.8 (99.9) | 99.9 (99.8) |
| Redundancya | 6.8 (6.2) | 11.8 (12.3) |
| Rmerge (%)a,b | 10.2 (59.4) | 11.8 (48.0) |
| Refinement statistics | ||
| Resolution (Å) | 23.1–1.8 | 39.7–2.5 |
| Rfactor/Rfree (%)c | 20.5/23.8 | 20.4/25.7 |
| No. of atoms (protein/water) | 1,212/68 | 1,147/20 |
| Model quality | ||
| Bond length (Å) | 0.015 | 0.011 |
| Bond angle (°) | 1.423 | 1.159 |
| Avg B factor (Å2) | ||
| Protein | 28.6 | 35.7 |
| Water | 31.7 | 32.1 |
| Coordinate error based on maximum likelihood (Å) | 0.19 | 0.26 |
| Ramachandran plot | ||
| Favored regions (%) | 98.5 | 97.8 |
| Allowed regions (%) | 1.5 | 2.2 |
| Outliers (%) | 0.0 | 0.0 |
| PDB ID no. | 3QH6 | 3QH7 |
a
Values in parentheses are for the highest-resolution shell.
b
Rmerge = ΣhklΣi |Ii(hkl) − 〈I(hkl)〉|/ΣhklΣi Ii(hkl), where Ii(hkl) is the intensity measured for the ith reflection and 〈I(hkl)〉 is the average intensity of all reflections with indices hkl.
c
Rfactor = Σhkl ||Fobs (hkl) | − |Fcalc (hkl) ||/Σhkl |Fobs (hkl)|. Rfree is calculated in an identical manner using 5% of randomly selected reflections that were not included in the refinement.