8DKV
PPARg bound to JTP-426467 and Co-R peptide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 120 |
| Detector technology | PIXEL |
| Collection date | 2016-05-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9999 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 83.160, 81.630, 48.010 |
| Unit cell angles | 90.00, 104.06, 90.00 |
Refinement procedure
| Resolution | 46.570 - 1.590 |
| R-factor | 0.2185 |
| Rwork | 0.216 |
| R-free | 0.26600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2prg |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.049 |
| Data reduction software | HKL-2000 |
| Data scaling software | Aimless (0.5.25) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.570 | 46.570 | 1.630 |
| High resolution limit [Å] | 1.590 | 7.110 | 1.590 |
| Rmerge | 0.037 | 0.025 | 0.453 |
| Rmeas | 0.046 | 0.030 | 0.564 |
| Rpim | 0.027 | 0.017 | 0.331 |
| Total number of observations | 106204 | 1250 | 6733 |
| Number of reflections | 38701 | 479 | 2649 |
| <I/σ(I)> | 14.1 | 29.4 | 2.1 |
| Completeness [%] | 92.8 | 97.5 | 85.8 |
| Redundancy | 2.7 | 2.6 | 2.5 |
| CC(1/2) | 0.999 | 0.998 | 0.787 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 296 | 2+2 uL drops made from a 2:2:1 molar ratio of JTP-4:NCOR peptide:PPARg and well solution containing 1.8-2.2 M (NH3)2SO4, 0.2 M Li2SO4 and 100 mM CAPS pH 9.5. Protein formulated at 20 mg mL-1 in 20 mM Tris, pH 8.0, 100 mM NaCl, and 1mM TCEP |
