5PS8
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 116)
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 | 55.825, 56.591, 101.974 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.140 - 1.930 |
| R-factor | 0.211 |
| Rwork | 0.210 |
| R-free | 0.23850 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5amf |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.739 |
| 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] | 29.140 | 29.140 | 1.980 |
| High resolution limit [Å] | 1.930 | 8.620 | 1.930 |
| Rmerge | 0.051 | 0.023 | 2.178 |
| Rmeas | 0.056 | 0.025 | 2.393 |
| Rpim | 0.023 | 0.010 | 0.978 |
| Total number of observations | 157940 | 1982 | 10644 |
| Number of reflections | 24879 | ||
| <I/σ(I)> | 28.3 | 70.3 | 2.4 |
| Completeness [%] | 99.2 | 97.6 | 96.3 |
| Redundancy | 6.3 | 5.9 | 6.1 |
| CC(1/2) | 0.999 | 0.999 | 0.940 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |
