7Q6U
Crystal structure of the bromodomain of ATAD2 with phenol HTS hit (cpd 6)
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 | 79.039, 79.039, 137.850 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.570 - 1.950 |
R-factor | 0.1865 |
Rwork | 0.186 |
R-free | 0.19930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | internal model |
RMSD bond length | 0.010 |
RMSD bond angle | 0.880 |
Data scaling software | Aimless (0.2.17) |
Phasing software | AMoRE |
Refinement software | BUSTER (2.11.5) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 68.930 | 68.930 | 2.110 |
High resolution limit [Å] | 1.950 | 5.170 | 1.950 |
Rmerge | 0.095 | 0.026 | 0.667 |
Rmeas | 0.104 | 0.029 | 0.738 |
Rpim | 0.042 | 0.012 | 0.308 |
Total number of observations | 112343 | 6417 | 20292 |
Number of reflections | 19205 | 1198 | 3832 |
<I/σ(I)> | 17 | 50.5 | 2.9 |
Completeness [%] | 99.8 | 99.5 | 99.1 |
Redundancy | 5.8 | 5.4 | 5.3 |
CC(1/2) | 0.999 | 1.000 | 0.747 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.25 | 298 | 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. |