5PUP
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 203)
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 | 56.030, 56.580, 101.793 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.100 - 1.600 |
| R-factor | 0.2075 |
| Rwork | 0.206 |
| R-free | 0.24300 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5amf |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.807 |
| 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] | 29.100 | 29.100 | 1.640 |
| High resolution limit [Å] | 1.600 | 7.150 | 1.600 |
| Rmerge | 0.065 | 0.024 | 0.841 |
| Rmeas | 0.070 | 0.027 | 0.915 |
| Rpim | 0.027 | 0.011 | 0.353 |
| Total number of observations | 284805 | 3537 | 19476 |
| Number of reflections | 41830 | ||
| <I/σ(I)> | 18 | 67.3 | 2.2 |
| Completeness [%] | 96.4 | 98.4 | 95 |
| Redundancy | 6.8 | 6.3 | 6.5 |
| CC(1/2) | 0.999 | 0.999 | 0.767 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |
