5PST
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 137)
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 | 55.317, 56.422, 101.749 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.430 - 1.390 |
| R-factor | 0.1865 |
| Rwork | 0.185 |
| R-free | 0.21010 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5amf |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.239 |
| 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] | 21.430 | 21.430 | 1.450 |
| High resolution limit [Å] | 1.390 | 5.010 | 1.390 |
| Rmerge | 0.046 | 0.025 | 0.671 |
| Rmeas | 0.050 | 0.027 | 0.732 |
| Rpim | 0.020 | 0.010 | 0.287 |
| Total number of observations | 395128 | 10223 | 43369 |
| Number of reflections | 63253 | ||
| <I/σ(I)> | 17.5 | 58.7 | 2.5 |
| Completeness [%] | 97.8 | 98.7 | 95.7 |
| Redundancy | 6.2 | 6.7 | 6.3 |
| CC(1/2) | 0.999 | 0.999 | 0.713 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |
