5R4V
XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13475a
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 | 80.190, 80.190, 140.100 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 69.450 - 1.290 |
| R-factor | 0.1337 |
| Rwork | 0.133 |
| R-free | 0.15260 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3dai |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.902 |
| 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] | 69.450 | 69.450 | 1.320 |
| High resolution limit [Å] | 1.290 | 5.770 | 1.290 |
| Rmerge | 0.059 | 0.031 | 1.428 |
| Rmeas | 0.061 | 0.032 | 1.528 |
| Rpim | 0.015 | 0.008 | 0.535 |
| Total number of observations | 1070783 | 14832 | 38694 |
| Number of reflections | 67524 | ||
| <I/σ(I)> | 25.1 | 88.2 | 1.4 |
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 15.9 | 16.2 | 7.9 |
| CC(1/2) | 1.000 | 1.000 | 0.533 |
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 |
