5PV6
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 220)
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 | 55.674, 56.643, 101.822 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.500 - 1.620 |
| R-factor | 0.2389 |
| Rwork | 0.237 |
| R-free | 0.27600 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5amf |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.814 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.500 | 49.500 | 1.710 |
| High resolution limit [Å] | 1.620 | 5.120 | 1.620 |
| Rmerge | 0.122 | 0.059 | 0.730 |
| Rmeas | 0.134 | 0.064 | 0.816 |
| Rpim | 0.054 | 0.025 | 0.356 |
| Total number of observations | 245740 | 9814 | 29613 |
| Number of reflections | 41485 | ||
| <I/σ(I)> | 11.1 | 25.7 | 2.7 |
| Completeness [%] | 99.6 | 99.9 | 99.3 |
| Redundancy | 5.9 | 6.7 | 5 |
| CC(1/2) | 0.994 | 0.993 | 0.745 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |
