Table 1.
Data collection and structure refinement statistics.
| PPARα-LBD / Compound A/ PGC1α | PPARα-LBD / Compound B/ PGC1α | |
|---|---|---|
| Data collection | ||
| Wavelength(Å) | 1.0000 | 1.0000 |
| Space group | P212121 | P212121 |
| Unit cell dimensions | ||
| a,b,c (Å) | 45.06, 60.68, 100.34 | 45.55, 61.20, 103.37 |
| α, β, γ (°) | 90 | 90 |
| Resolution range (Å)a | 45.06–1.95 (2.00–1.95) | 45.55–2.00 (2.05–2.00) |
| No. of unique reflections | 20,564 (1417) | 20,224 (1454) |
| Completeness (%) | 99.3 (99.3) | 100.0 (100.0) |
| Redundancy | 12.7 (13.4) | 12.4 (12.7) |
| I/σ(Ι) | 19.2 (2.3) | 12.6 (2.3) |
| Rmergeb | 0.073 (1.179) | 0.107 (1.196) |
| CC1/2c | 0.999 (0.756) | 0.998 (0.804) |
| Refinement | ||
| Resolution range (Å) | 29.04–1.95 | 30.03–2.00 |
| Rwork/Rfree | 0.1925/0.2309 | 0.2180/0.2520 |
| RMSD from ideal values | ||
| Bond length (Å) | 0.005 | 0.004 |
| Bond angles (°) | 0.98 | 0.93 |
| Overall B-factor (Å2) | 40.6 | 44.5 |
| Ramachandran plot statistics (%) | ||
| Most favored | 98.2 | 99.2 |
| Allowed | 1.9 | 0.8 |
| Disallowed | 0 | 0 |
aValues in parentheses are for the highest resolution shell.
bRmerge = ∑hkl∑i | Ii(hkl) - <I(hkl)>|/∑hkl∑iIi(hkl), where Ii(hkl) is the intensity of the i-th measurement of an equivalent reflection and <I(hkl)> is the average intensity for multiply recorded reflections.
cCC1/2 is the Pearson correlation coefficient calculated between two random half data sets.