7LJE
Discovery of Spirohydantoins as Selective, Orally Bioavailable Inhibitors of p300/CBP Histone Acetyltransferases
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-04-15 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 151.294, 81.491, 124.095 |
| Unit cell angles | 90.00, 117.31, 90.00 |
Refinement procedure
| Resolution | 74.580 - 2.607 |
| R-factor | 0.2141 |
| Rwork | 0.211 |
| R-free | 0.26510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5kj2 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.970 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8 (11-DEC-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 74.580 | 2.615 |
| High resolution limit [Å] | 2.607 | 2.607 |
| Rmerge | 0.106 | 0.654 |
| Number of reflections | 40754 | 378 |
| <I/σ(I)> | 7.2 | |
| Completeness [%] | 99.1 | |
| Redundancy | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.5 | 290 | 25% PEG 3350, 0.2 M Ammonium Acetate, 0.1 M Bis-Tris HCl pH 5.5 |
