5I1Q
Second bromodomain of TAF1 bound to a pyrrolopyridone compound
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-08-05 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.980 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 47.759, 60.042, 60.242 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 23.420 - 1.500 |
R-factor | 0.1868 |
Rwork | 0.185 |
R-free | 0.21410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4yym |
RMSD bond length | 0.025 |
RMSD bond angle | 2.412 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.550 |
High resolution limit [Å] | 1.500 | 3.230 | 1.500 |
Rmerge | 0.067 | 0.046 | 0.800 |
Total number of observations | 198295 | ||
Number of reflections | 28669 | ||
<I/σ(I)> | 11.8 | ||
Completeness [%] | 99.8 | 98.2 | 100 |
Redundancy | 6.9 | 6.6 | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.2 M ammonium nitrate, 20% PEG3350 |