5ENF
Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with fragment-4 N10142 (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) | 0.92001 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 60.808, 91.958, 24.091 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.760 - 1.370 |
R-factor | 0.181 |
Rwork | 0.179 |
R-free | 0.22030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mb3 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.724 |
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] | 21.760 | 21.760 | 1.430 |
High resolution limit [Å] | 1.370 | 4.940 | 1.370 |
Rmerge | 0.057 | 0.073 | 0.524 |
Rpim | 0.032 | 0.042 | 0.303 |
Total number of observations | 100901 | 2633 | 10811 |
Number of reflections | 27767 | ||
<I/σ(I)> | 11.9 | 25 | 2.2 |
Completeness [%] | 95.4 | 96.9 | 91.4 |
Redundancy | 3.6 | 3.8 | 3.6 |
CC(1/2) | 0.991 | 0.974 | 0.649 |
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 |