5ENJ
Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with compound-14 N11530 (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 | 61.014, 91.260, 24.126 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.930 - 1.630 |
R-factor | 0.2403 |
Rwork | 0.237 |
R-free | 0.29800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mb3 |
RMSD bond length | 0.018 |
RMSD bond angle | 1.855 |
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] | 28.930 | 28.930 | 1.670 |
High resolution limit [Å] | 1.630 | 7.290 | 1.630 |
Rmerge | 0.031 | 0.024 | 0.839 |
Rpim | 0.013 | 0.012 | 0.357 |
Total number of observations | 112903 | 1333 | 6848 |
Number of reflections | 16909 | ||
<I/σ(I)> | 28.3 | 84.3 | 2.2 |
Completeness [%] | 96.6 | 97.2 | 88.4 |
Redundancy | 6.7 | 5.6 | 6.3 |
CC(1/2) | 0.999 | 0.997 | 0.727 |
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 |