5ENH
Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with compound-12 N11528 (SGC - Diamond I04-1 fragment screening)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-08-15 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9200 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 59.840, 92.606, 24.060 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.470 - 1.950 |
| R-factor | 0.212 |
| Rwork | 0.210 |
| R-free | 0.25700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.541 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.6) |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 28.470 | 28.470 | 2.000 |
| High resolution limit [Å] | 1.950 | 8.710 | 1.950 |
| Rmerge | 0.042 | 0.026 | 0.805 |
| Rpim | 0.018 | 0.013 | 0.339 |
| Total number of observations | 66051 | 785 | 5029 |
| Number of reflections | 10378 | ||
| <I/σ(I)> | 22.2 | 67.2 | 2.3 |
| Completeness [%] | 99.8 | 96.7 | 99.4 |
| Redundancy | 6.4 | 5.4 | 6.6 |
| CC(1/2) | 0.998 | 0.997 | 0.823 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.1M HEPES pH 7.5 , 0.15M magnesium chloride , 32% PEG3350 |
