5PW6
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 257)
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 | 56.636, 56.337, 101.469 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.040 - 2.750 |
| R-factor | 0.3831 |
| Rwork | 0.381 |
| R-free | 0.42020 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5amf |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.462 |
| 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] | 29.040 | 29.040 | 2.770 |
| High resolution limit [Å] | 2.700 | 12.100 | 2.700 |
| Rmerge | 0.131 | 0.025 | |
| Rmeas | 0.149 | 0.028 | |
| Rpim | 0.069 | 0.012 | |
| Total number of observations | 44965 | 698 | 2179 |
| Number of reflections | 8715 | ||
| <I/σ(I)> | 15.7 | 21.5 | |
| Completeness [%] | 93.7 | 92.6 | 81.7 |
| Redundancy | 5.2 | 5.6 | 4.1 |
| CC(1/2) | 0.963 | 0.999 | 0.965 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |
