5PVU
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 245)
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 | 55.429, 56.343, 102.060 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.120 - 3.010 |
| R-factor | 0.1808 |
| Rwork | 0.176 |
| R-free | 0.26980 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5amf |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.428 |
| 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] | 29.120 | 29.120 | 3.090 |
| High resolution limit [Å] | 3.010 | 13.480 | 3.010 |
| Rmerge | 0.403 | 0.144 | 1.106 |
| Rmeas | 0.439 | 0.159 | 1.204 |
| Rpim | 0.173 | 0.067 | 0.467 |
| Total number of observations | 42635 | 474 | 3015 |
| Number of reflections | 6713 | ||
| <I/σ(I)> | 4.5 | 10.5 | 1.5 |
| Completeness [%] | 99.6 | 91 | 97.3 |
| Redundancy | 6.4 | 5.3 | 6.3 |
| CC(1/2) | 0.948 | 0.983 | 0.776 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |
