5PUG
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 194)
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 | 55.227, 56.361, 101.838 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.080 - 2.000 |
| R-factor | 0.1809 |
| Rwork | 0.179 |
| R-free | 0.21860 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5amf |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.696 |
| 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] | 29.080 | 29.080 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.142 | 0.116 | 0.815 |
| Rmeas | 0.155 | 0.127 | 0.888 |
| Rpim | 0.061 | 0.050 | 0.349 |
| Total number of observations | 138917 | 1735 | 8854 |
| Number of reflections | 21898 | ||
| <I/σ(I)> | 8.7 | 13.9 | 3.3 |
| Completeness [%] | 98.9 | 97.4 | 90.9 |
| Redundancy | 6.3 | 5.9 | 6.2 |
| CC(1/2) | 0.992 | 0.983 | 0.791 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |
