6X37
Crystal structure of PT3245 bound to HIF2a-B*:ARNT-B* complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-10-18 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97918 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 73.298, 83.974, 41.433 |
| Unit cell angles | 90.00, 106.31, 90.00 |
Refinement procedure
| Resolution | 41.990 - 1.940 |
| R-factor | 0.2196 |
| Rwork | 0.216 |
| R-free | 0.28240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4xt2 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.170 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.980 |
| High resolution limit [Å] | 1.940 | 4.780 | 1.940 |
| Rmerge | 0.067 | 0.028 | 0.804 |
| Rmeas | 0.079 | 0.033 | 0.952 |
| Rpim | 0.041 | 0.017 | 0.506 |
| Total number of observations | 74713 | ||
| Number of reflections | 17604 | 1194 | 1118 |
| <I/σ(I)> | 27.4 | ||
| Completeness [%] | 98.6 | 96.4 | 92.9 |
| Redundancy | 3.6 | 3.5 | 3.2 |
| CC(1/2) | 0.998 | 0.669 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.4 | 293 | Bis-Tris, pH5.4, 16% PEG 3350 |
