5R4Y
XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13612a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-11-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 80.550, 80.550, 139.360 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 62.460 - 1.840 |
| R-factor | 0.1705 |
| Rwork | 0.169 |
| R-free | 0.19770 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3dai |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.737 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 62.380 | 62.380 | 1.890 |
| High resolution limit [Å] | 1.840 | 8.230 | 1.840 |
| Rmerge | 0.180 | 0.042 | 2.024 |
| Rmeas | 0.185 | 0.043 | 2.079 |
| Rpim | 0.042 | 0.011 | 0.471 |
| Total number of observations | 450303 | 5659 | 33288 |
| Number of reflections | 23971 | ||
| <I/σ(I)> | 14 | 55.7 | 1.7 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 18.8 | 16.4 | 19.3 |
| CC(1/2) | 0.999 | 1.000 | 0.550 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 277 | 2.2M ammonium sulfate, 0.1M bis-tris pH 5.5 |
