Table 1 Data collection and structural refinement statistics
From: Structural basis for PPARγ transactivation by endocrine-disrupting organotin compounds
PPARγ-LBD/TBT | PPARγ-LBD/TPT | |
|---|---|---|
Data Collection | ||
Beamline | Photon factory BL-6A | Photon factory BL-17A |
Wavelength (Å) | 1.0000 | 0.9800 |
Space group | P21 | P21 |
Cell dimensions | ||
a, b, c (Å) | 56.34, 88.29, 57.51 | 56.52, 88.49, 57.94 |
α, β, γ (°) | 90.00, 90.68, 90.00 | 90.00, 91.01, 90.00 |
Resolution range (Å) | 50.00-1.95 (1.98-1.95) | 50.00-1.89 (1.92-1.89) |
Rmergeb | 0.066 (0.352) | 0.064 (0.372) |
<I/σI> | 43.25 (7.2) | 44.12 (6.3) |
Completeness (%) | 100 (100) | 99.8 (99.5) |
Redundancy | 7.6 (7.5) | 7.6 (7.3) |
Refinement | ||
Resolution (Å) | 36.438-1.95 (2.00–1.95) | 36.515-1.89 (1.94–1.89) |
No. reflections | 38942 | 43047 |
Rwork (%) | 0.194 (0.218) | 0.203 (0.233) |
Rfree (%) | 0.241 (0.270) | 0.247 (0.247) |
No. of non-H atoms | ||
Protein | 4164 | 4116 |
Ligand | 26 | 38 |
Water | 224 | 223 |
Average B-factors | ||
Overall (Å2) | 25.4 | 24.0 |
Protein (Å2) | 25.0 | 23.7 |
Ligand (Å2) | 33.2 | 48.2 |
Water (Å2) | 26.2 | 26.2 |
R.M.S. deviations | ||
Bond length (Å) | 0.017 | 0.017 |
Bond angles (°) | 1.627 | 1.516 |
Ramachandran plot statistics | ||
Most favored (%) | 98.62 | 98.81 |
Additional allowed (%) | 1.38 | 0.99 |
Disallowed (%) | 0.00 | 0.20 |
