5ENI
Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with compound-13 N11537 (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 | 2014-12-01 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9200 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 60.170, 91.400, 23.990 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.470 - 1.690 |
| R-factor | 0.2195 |
| Rwork | 0.217 |
| R-free | 0.26490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.324 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.11) |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.470 | 30.470 | 1.730 |
| High resolution limit [Å] | 1.690 | 7.560 | 1.690 |
| Rmerge | 0.034 | 0.017 | 0.850 |
| Rpim | 0.015 | 0.008 | 0.347 |
| Total number of observations | 99884 | 1159 | 7668 |
| Number of reflections | 15419 | ||
| <I/σ(I)> | 26.1 | 74 | 2.5 |
| Completeness [%] | 99.2 | 97.7 | 99.4 |
| Redundancy | 6.5 | 5.3 | 6.8 |
| CC(1/2) | 1.000 | 1.000 | 0.866 |
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 |
