7Q6T
Crystal structure of the bromodomain of ATAD2 with AZ13824374
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 | 79.414, 79.414, 139.478 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.970 - 2.050 |
R-factor | 0.198 |
Rwork | 0.197 |
R-free | 0.21550 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | internal model |
RMSD bond length | 0.010 |
RMSD bond angle | 0.910 |
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] | 48.970 | 48.970 | 2.160 |
High resolution limit [Å] | 2.050 | 6.470 | 2.050 |
Rmerge | 0.072 | 0.023 | 0.424 |
Rmeas | 0.080 | 0.025 | 0.488 |
Rpim | 0.034 | 0.011 | 0.236 |
Total number of observations | 77135 | 2998 | 6624 |
Number of reflections | 14932 | 640 | 1675 |
<I/σ(I)> | 16.9 | 46.3 | 3.2 |
Completeness [%] | 87.2 | 99.8 | 69.3 |
Redundancy | 5.2 | 4.7 | 4 |
CC(1/2) | 0.999 | 1.000 | 0.811 |
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. |