5PUM
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 200)
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 | 54.620, 56.420, 101.010 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.990 - 2.150 |
| R-factor | 0.1953 |
| Rwork | 0.192 |
| R-free | 0.25290 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5amf |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.567 |
| 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] | 30.990 | 30.990 | 2.210 |
| High resolution limit [Å] | 2.150 | 9.620 | 2.150 |
| Rmerge | 0.100 | 0.045 | 0.577 |
| Rmeas | 0.110 | 0.049 | 0.659 |
| Rpim | 0.046 | 0.019 | 0.309 |
| Total number of observations | 89215 | 1363 | 4008 |
| Number of reflections | 16677 | ||
| <I/σ(I)> | 11.5 | 32.1 | 2.3 |
| Completeness [%] | 95.1 | 97.5 | 86.4 |
| Redundancy | 5.3 | 5.8 | 3.7 |
| CC(1/2) | 0.996 | 0.997 | 0.809 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1M bis-tris pH 7.0 -- 30% PEG3350 |
