7Q6W
Crystal structure of the bromodomain of ATAD2 with triazolopyridazine (cpd 22)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-07-07 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5406 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 79.291, 79.291, 138.014 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.680 - 1.960 |
R-factor | 0.1914 |
Rwork | 0.190 |
R-free | 0.21030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | internal model |
RMSD bond length | 0.010 |
RMSD bond angle | 0.890 |
Data scaling software | Aimless (0.5.9) |
Phasing software | AMoRE |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.680 | 48.680 | 2.060 |
High resolution limit [Å] | 1.960 | 6.190 | 1.960 |
Rmerge | 0.053 | 0.019 | 0.405 |
Rmeas | 0.060 | 0.021 | 0.507 |
Rpim | 0.026 | 0.010 | 0.299 |
Total number of observations | 85891 | 3349 | 6404 |
Number of reflections | 17803 | 713 | 2586 |
<I/σ(I)> | 22.3 | 67.6 | 2.6 |
Completeness [%] | 92.4 | 99.4 | 95.4 |
Redundancy | 4.8 | 4.7 | 2.5 |
CC(1/2) | 0.999 | 0.999 | 0.751 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.25 | 293 | ATAD2 (981-1108) at 12 mg/ml in 25 mM Tris pH 9.7, 300 mM NaCl, 0.5 mM TCEP crystallised from 20% PEG 3350, 0.2 M ammonium sulfate, 0.1 M Bis-Tris pH 6.25. Ligands were introduced by soaking, cryo-protection with 20 % glycerol. |