5PUB
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 189)
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 | 55.679, 56.605, 102.045 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.160 - 2.230 |
| R-factor | 0.1956 |
| Rwork | 0.193 |
| R-free | 0.24700 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5amf |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.523 |
| 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] | 29.160 | 29.160 | 2.290 |
| High resolution limit [Å] | 2.230 | 9.960 | 2.230 |
| Rmerge | 0.212 | 0.036 | 0.968 |
| Rmeas | 0.231 | 0.039 | 1.063 |
| Rpim | 0.089 | 0.016 | 0.433 |
| Total number of observations | 106588 | 1274 | 6631 |
| Number of reflections | 16231 | ||
| <I/σ(I)> | 8.8 | 37.6 | 1.9 |
| Completeness [%] | 99.2 | 96.2 | 98 |
| Redundancy | 6.6 | 5.8 | 5.8 |
| CC(1/2) | 0.990 | 0.999 | 0.737 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |
