5R4X
XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13413a
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 | 80.790, 80.790, 140.360 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.600 - 1.400 |
| R-factor | 0.1332 |
| Rwork | 0.132 |
| R-free | 0.15890 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3dai |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.888 |
| 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] | 70.180 | 70.180 | 1.440 |
| High resolution limit [Å] | 1.400 | 6.260 | 1.400 |
| Rmerge | 0.070 | 0.023 | 2.034 |
| Rmeas | 0.072 | 0.024 | 2.124 |
| Rpim | 0.017 | 0.006 | 0.603 |
| Total number of observations | 942774 | 11869 | 47745 |
| Number of reflections | 53979 | ||
| <I/σ(I)> | 24.8 | 100.9 | 1.3 |
| Completeness [%] | 100.0 | 99.6 | 99.9 |
| Redundancy | 17.5 | 15.9 | 12.2 |
| CC(1/2) | 1.000 | 1.000 | 0.471 |
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 |
