5N17
First Bromodomain (BD1) from Candida albicans Bdf1 bound to a dibenzothiazepinone (compound 3)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-04-01 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.9660 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 70.413, 70.413, 124.169 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.790 - 1.600 |
R-factor | 0.2142 |
Rwork | 0.213 |
R-free | 0.23520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5n15 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.857 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.800 | 1.660 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.067 | 0.689 |
Rpim | 0.025 | 0.285 |
Number of reflections | 41446 | 4131 |
<I/σ(I)> | 16.1 | |
Completeness [%] | 98.3 | 99.6 |
Redundancy | 7.6 | 6.5 |
CC(1/2) | 0.998 | 0.812 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 277 | Crystals were obtained by mixing a solution of 25 mg/mL protein and 1.5 mM inhibitor with 0.1 M sodium acetate (pH 4.6) and 2.4 M ammonium sulfate. |