5PQ3
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 40)
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 | 54.837, 56.132, 101.285 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.150 - 1.720 |
| R-factor | 0.1838 |
| Rwork | 0.182 |
| R-free | 0.22170 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5amf |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.766 |
| 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] | 22.150 | 22.150 | 1.840 |
| High resolution limit [Å] | 1.720 | 4.870 | 1.720 |
| Rmerge | 0.080 | 0.028 | 0.667 |
| Rmeas | 0.088 | 0.031 | 0.728 |
| Rpim | 0.036 | 0.012 | 0.288 |
| Total number of observations | 196953 | 10425 | 37278 |
| Number of reflections | 33734 | ||
| <I/σ(I)> | 11.9 | 31.9 | 2.6 |
| Completeness [%] | 99.4 | 98.9 | 99.7 |
| Redundancy | 5.8 | 6.4 | 6.2 |
| CC(1/2) | 0.998 | 0.999 | 0.794 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |
