5PQQ
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 63)
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 | 54.915, 56.165, 101.472 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.980 - 2.300 |
| R-factor | 0.1891 |
| Rwork | 0.187 |
| R-free | 0.23640 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5amf |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.504 |
| 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] | 28.980 | 28.980 | 2.360 |
| High resolution limit [Å] | 2.300 | 10.270 | 2.300 |
| Rmerge | 0.123 | 0.022 | 0.989 |
| Rmeas | 0.134 | 0.024 | 1.096 |
| Rpim | 0.051 | 0.010 | 0.459 |
| Total number of observations | 94785 | 1123 | 5185 |
| Number of reflections | 14379 | ||
| <I/σ(I)> | 13.3 | 55.7 | 1.9 |
| Completeness [%] | 98.6 | 96.1 | 92.2 |
| Redundancy | 6.6 | 5.6 | 5.4 |
| CC(1/2) | 0.998 | 1.000 | 0.650 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |
