5PW9
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 260)
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 | 56.366, 56.470, 101.681 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.060 - 3.440 |
| R-factor | 0.2097 |
| Rwork | 0.204 |
| R-free | 0.30080 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5amf |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.144 |
| 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] | 29.060 | 29.060 | 3.530 |
| High resolution limit [Å] | 3.440 | 15.380 | 3.440 |
| Rmerge | 0.137 | 0.039 | 0.238 |
| Rmeas | 0.152 | 0.044 | 0.270 |
| Rpim | 0.064 | 0.020 | 0.125 |
| Total number of observations | 25683 | 326 | 1536 |
| Number of reflections | 4520 | ||
| <I/σ(I)> | 19.2 | 38.5 | 11.7 |
| Completeness [%] | 97.6 | 87.8 | 93.8 |
| Redundancy | 5.7 | 5.1 | 4.7 |
| CC(1/2) | 0.983 | 0.999 | 0.904 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |
