5ENE
Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with 5-Amino-2-benzyl-1,3-oxazole-4-carbonitrile (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 | 2014-07-21 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9200 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 60.549, 91.936, 24.082 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.760 - 1.490 |
| R-factor | 0.2047 |
| Rwork | 0.203 |
| R-free | 0.23790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.573 |
| 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] | 28.760 | 28.760 | 1.530 |
| High resolution limit [Å] | 1.490 | 6.650 | 1.490 |
| Rmerge | 0.036 | 0.032 | 0.703 |
| Rpim | 0.016 | 0.015 | 0.295 |
| Total number of observations | 146167 | 1768 | 10648 |
| Number of reflections | 22778 | ||
| <I/σ(I)> | 23.3 | 58.7 | 2.3 |
| Completeness [%] | 99.4 | 98.6 | 99 |
| Redundancy | 6.4 | 5.6 | 6.5 |
| CC(1/2) | 0.999 | 0.997 | 0.896 |
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 |
