4TTE
Crystal structure of ATAD2A bromodomain complexed with methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 193 |
Detector technology | CCD |
Collection date | 2013-06-20 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.11587 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 79.310, 79.310, 137.381 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 68.680 - 1.800 |
R-factor | 0.184 |
Rwork | 0.183 |
R-free | 0.19700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dai |
RMSD bond length | 0.013 |
RMSD bond angle | 1.482 |
Data scaling software | Aimless (0.1.27) |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.570 | 48.570 | 1.840 |
High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
Rmerge | 0.083 | 0.026 | 0.980 |
Rpim | 0.018 | 0.007 | 0.280 |
Total number of observations | 519476 | 4316 | 18370 |
Number of reflections | 24459 | ||
<I/σ(I)> | 25 | 50.6 | 2.5 |
Completeness [%] | 100.0 | 98.5 | 100 |
Redundancy | 21.2 | 16.4 | 13 |
CC(1/2) | 0.999 | 1.000 | 0.804 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 2.1-2.4M Ammonium Sulfate, 0.1M Bis-Tris pH5.5, 10% Glycerol |