TABLE 1.
X-ray data collection and structure refinement statistics for PCTD and the phosphomimetic S210E mutanta
| Characteristic | PCTD | PCTD (S210E) |
|---|---|---|
| Data collection | ||
| Space group | P21212 | P212121 |
| Wavelength (Å) | 0.9537 | 0.9537 |
| No. of images | 3,600 | 3,600 |
| Oscillation range per image (°) | 0.1 | 0.1 |
| Detector | Eiger 16M | Eiger 16M |
| Cell dimensions | ||
| a, b, c (Å) | 42.3, 44.0, 61.3 | 44.7, 69.1, 75.7 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 43.99–1.50 (1.53–1.50) | 38.47–1.70 (1.89–1.70) |
| Resolution cutoffsb | ||
| a*, b*, c* (Å) | 1.59, 2.70, 1.94 | |
| Rsymc | 0.085 (1.463) | 0.111 (1.68) |
| Rmeasd | 0.088 (1.544) | 0.116 (1.757) |
| Rpime | 0.025 (0.411) | 0.032 (0.505) |
| CC1/2f | 0.999 (0.816) | 0.998 (0.615) |
| I/σ〈I〉 | 14.9 (1.6) | 13.1 (1.9) |
| Total observations | 241,096 (12,546) | 186,948 (8,220) |
| Unique reflections | 18,982 (928) | 14,479 (724) |
| Completeness (%) | 100.0 (99.9) | |
| Spherical | 54.2 (10.9) | |
| Ellipsoidal | 92.9 (71.7) | |
| Multiplicity | 12.7 (13.5) | 12.9 (11.4) |
| Wilson B-factor (Å2) | 23.00 | 26.27 |
| Refinement | ||
| Resolution (Å) | 34.83–1.50 (1.55–1.50) | 38.49–1.70 (1.76–1.70) |
| Reflections used in refinement | 18,916 (1,858) | 14,237 (183) |
| Rfree reflections | 949 (105) | 688 (9) |
| Rwork | 0.1803 (0.3119) | 0.2044 (0.3755) |
| Rfree | 0.2029 (0.3160) | 0.2443 (0.4535) |
| Protein molecules in asymmetric unit | 1 | 2 |
| Total nonhydrogen atoms | 994 | 1819 |
| Protein | 872 | 1724 |
| Ligand/ion | 25 | 25 |
| Solvent | 103 | 70 |
| Mean B-factor (Å2) | 32.07 | 46.05 |
| Protein | 30.64 | 45.76 |
| Ligand/ion | 51.11 | 80.65 |
| Solvent | 40.67 | 40.89 |
| RMSD | ||
| Bond length (Å) | 0.007 | 0.002 |
| Bond angle (°) | 0.88 | 0.44 |
| Ramachandran plot | ||
| Favored (%) | 97.17 | 97.63 |
| Allowed (%) | 2.83 | 2.37 |
| Outliers (%) | 0.00 | 0.00 |
| PDB code | 7T5H | 7T5G |
a
Values for the highest-resolution shell are given in parentheses.
b
As determined from anisotropic analysis.
c
Rsym = ∑hkl∑i |Ii (hkl) − 〈I(hkl)〉|/∑hkl∑iIi (hkl).
d
Rmeas = ∑hkl [N/(N − 1)]½ ∑i |Ii (hkl) − 〈I (hkl)〉|/∑hkl ∑i Ii (hkl).
e
Rpim = ∑hkl [1/(N − 1)]½ ∑i |Ii (hkl) − 〈I (hkl)〉|/∑hkl ∑i Ii (hkl).
f
C1/2 = Pearson correlation coefficient between independently merged half data sets.