5PSH
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 125)
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 | 2014-08-28 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9200 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.758, 56.232, 101.255 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.870 - 3.430 |
| R-factor | 0.4916 |
| Rwork | 0.491 |
| R-free | 0.49930 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5amf |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.882 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.6) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 28.870 | 28.870 | 3.520 |
| High resolution limit [Å] | 3.430 | 15.350 | 3.430 |
| Rmerge | 0.115 | 0.038 | 0.159 |
| Rmeas | 0.128 | 0.043 | 0.178 |
| Rpim | 0.054 | 0.019 | 0.076 |
| Total number of observations | 23547 | 307 | 1456 |
| Number of reflections | 4340 | ||
| <I/σ(I)> | 14.6 | 19.4 | 3.6 |
| Completeness [%] | 95.1 | 83.9 | 92.9 |
| Redundancy | 5.4 | 5.3 | 4.7 |
| CC(1/2) | 0.988 | 0.999 | 0.990 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |
