5PVI
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 233)
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 | 55.988, 56.155, 101.254 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.930 - 2.190 |
| R-factor | 0.2369 |
| Rwork | 0.236 |
| R-free | 0.25600 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5amf |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.571 |
| 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] | 28.930 | 28.930 | 2.240 |
| High resolution limit [Å] | 2.180 | 9.750 | 2.180 |
| Rmerge | 0.096 | 0.028 | 1.181 |
| Rmeas | 0.105 | 0.031 | 1.315 |
| Rpim | 0.043 | 0.013 | 0.568 |
| Total number of observations | 108133 | 1368 | 6471 |
| Number of reflections | 17139 | ||
| <I/σ(I)> | 17.7 | 43.8 | 1.1 |
| Completeness [%] | 99.2 | 96.7 | 95.6 |
| Redundancy | 6.3 | 5.9 | 5.4 |
| CC(1/2) | 0.994 | 0.999 | 0.952 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |
